34,321 results on '"chemical properties"'
Search Results
202. The Chemical and Rheological Properties of Corn Extrudates Enriched with Zn- and Se-Fortified Wheat Flour.
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Kajić, Nikolina, Babić, Jurislav, Jozinović, Antun, Lončarić, Zdenko, Puljić, Leona, Banožić, Marija, Kovač, Mario, Šoronja-Simović, Dragana, Nikolić, Ivana, and Petrović, Jovana
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RHEOLOGY ,FLOUR ,CORN flour ,EXTRUSION process ,CHEMICAL properties - Abstract
This paper analyzed the influence of the addition of Zn- and Se-fortified wheat flour to corn extrudates on viscosity, total starch content, starch damage, and bioavailability of zinc and selenium. Fortified wheat flour was added to corn grits in 90:10, 80:20, 70:30, and 60:40 ratios at three extrusion temperature profiles: 140/170/170 °C, 150/180/180 °C, and 160/190/190 °C. Viscosity values decreased significantly at different extrusion temperature profiles and at different proportions of wheat. The extrusion process increased the starch content, regardless of the extrusion temperature, and decreased it by adding different proportions of flour enriched with zinc and selenium. The starch damage increased with extrusion, without significant changes with extrusion temperature increment. The addition of different proportions of Zn- and Se-fortified wheat flour reduced starch damage values proportionally to the added content of enriched wheat. Increasing the temperature and the proportions, the total zinc content in the extrudates increased. Zinc bioavailability increased with increasing extrusion temperature. As for selenium, the total content increased by proportion increment but decreased with an increase in the extrusion temperature, though there were no significant differences in selenium bioavailability regardless of changes in extrusion temperature or the proportion of enriched wheat. [ABSTRACT FROM AUTHOR]
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- 2024
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203. Formation, Structure, Electronic, and Transport Properties of Nitrogen Defects in Graphene and Carbon Nanotubes.
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Fujimoto, Yoshitaka
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DOPING agents (Chemistry) ,GRAPHENE ,ELECTRONIC equipment ,CHEMICAL properties ,NITROGEN ,CARBON nanotubes - Abstract
The substitutional doping of nitrogen is an efficient way to modulate the electronic properties of graphene and carbon nanotubes (CNTs). Therefore, it could enhance their physical and chemical properties as well as offer potential applications. This paper provides an overview of the experimental and theoretical investigations regarding nitrogen-doped graphene and CNTs. The formation of various nitrogen defects in nitrogen-doped graphene and CNTs, which are identified by several observations, is reviewed. The electronic properties and transport characteristics for nitrogen-doped graphene and CNTs are also reviewed for the development of high-performance electronic device applications. [ABSTRACT FROM AUTHOR]
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- 2024
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204. Determination of multilevel chirality in nickel molybdate films by electron crystallography.
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Ai, Jing, Wang, Yu, Li, Liyuan, Wang, Jianqiang, Bai, Te, Che, Shunai, and Han, Lu
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NICKEL films ,CRYSTAL lattices ,SCREW dislocations ,PATH analysis (Statistics) ,CHEMICAL properties ,CHIRALITY of nuclear particles - Abstract
Chiral inorganic materials have attracted great attention owning to their unique physical and chemical properties attributed to the symmetry-breaking of their nanostructures. Chiral inorganic materials can be endowed with chiral geometric configurations from achiral space group crystals through lattice twisting, screw dislocations or hierarchical self-assembled spiral morphologies, showing various characteristic chiral anisotropy. However, the multilevel chirality in chiral nickel molybdate films (CNMFs) remains to be elaborately excavated. In this paper, we report three hierarchical levels of chirality in CNMFs, spanning from the atomic to the micron scale, including primary helically coiled nanoflakes with twisted atomic crystal lattices, secondary helical stacking of layered nanoflakes, and tertiary asymmetric morphology between adjacent nanoparticles. Our findings may enrich the chiral self-assembly structural types and provide valuable insights for the comprehensive analysis path of hierarchical chiral crystals. [ABSTRACT FROM AUTHOR]
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- 2024
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205. A structural decryption of cryptochromes.
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DeOliveira, Cristina C., Crane, Brian R., Zoltowski, Brian D., and Lin, Chentao
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CRYPTOCHROMES , *MOLECULAR structure , *CHEMICAL properties , *SMALL molecules , *POST-translational modification - Abstract
Cryptochromes (CRYs), which are signaling proteins related to DNA photolyases, play pivotal roles in sensory responses throughout biology, including growth and development, metabolic regulation, circadian rhythm entrainment and geomagnetic field sensing. This review explores the evolutionary relationships and functional diversity of cryptochromes from the perspective of their molecular structures. In general, CRY biological activities derive from their core structural architecture, which is based on a Photolyase Homology Region (PHR) and a more variable and functionally specific Cryptochrome C-terminal Extension (CCE). The α/β and a-helical domains within the PHR bind FAD, modulate redox reactive residues, accommodate antenna cofactors, recognize small molecules and provide conformationally responsive interaction surfaces for a range of partners. CCEs add structural complexity and divergence, and in doing so, influence photoreceptor reactivity and tailor function. Primary and secondary pockets within the PHR bind myriad moieties and collaborate with the CCEs to tune recognition properties and propagate chemical changes to downstream partners. For some CRYs, changes in homo and hetero-oligomerization couple to light-induced conformational changes, for others, changes in posttranslational modifications couple to cascades of protein interactions with partners and effectors. The structural exploration of cryptochromes underscores how a broad family of signaling proteins with close relationship to light-dependent enzymes achieves a wide range of activities through conservation of key structural and chemical properties upon which function-specific features are elaborated. [ABSTRACT FROM AUTHOR]
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- 2024
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206. Functional Semi‐Interpenetrating Polymer Networks.
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Wang, Minghao, Jiang, Jiawei, Liang, Shuofeng, Sui, Cong, and Wu, Si
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DRUG delivery systems , *MATERIALS science , *CHEMICAL properties , *POLYMER networks , *POLYMERS , *ELECTROLYTES , *SMART materials - Abstract
Semi‐interpenetrating polymer networks (SIPNs) have garnered significant interest due to their potential applications in self‐healing materials, drug delivery systems, electrolytes, functional membranes, smart gels and, toughing. SIPNs combine the characteristics of physical cross‐linking with advantageous chemical properties, offering broad application prospects in materials science and engineering. This perspective introduces the history of semi‐interpenetrating polymer networks and their diverse applications. Additionally, the ongoing challenges associated with traditional semi‐interpenetrating polymer materials are discussed and provide an outlook on future advancements in novel functional SIPNs. [ABSTRACT FROM AUTHOR]
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- 2024
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207. Atomic Layer Deposition of γ‐Al2O3 on Hexagonal Boron Nitride: A Hybrid Support for Metallocene Catalysts.
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Mazhar, Hassam, Shehzad, Farrukh, and Al‐harthi, Mamdouh A.
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METALLOCENE catalysts , *BORON nitride , *ATOMIC layer deposition , *CATALYST supports , *CHEMICAL properties , *GEL permeation chromatography - Abstract
Hexagonal boron nitride (hBN), also known as white graphene, has recently gained larger attention due to its unique physical and chemical properties. Owing to its excellent thermal conductivity and stability, hBN has been reported as an effective filler in many polymers. This study explores the potential of hBN as a catalyst support and filler for olefin polymerization. We report the atomic layer deposition (ALD) of γ‐Al2O3 on hydroxyl‐functionalized hBN. The alumina precursor, methylaluminoxane, showed high selectivity, depositing Al species only on the B‐OH sites, while B−O‐O−B sites remained unreacted. The hBN/γ‐Al2O3 hybrid was characterized by Fourier transform infrared (FTIR) spectroscopy, X‐Ray diffraction and transmission electron microscopy (TEM). The deposition of the aluminum over the hBN sheets was confirmed. The hBN/γ‐Al2O3 was used as a support for metallocene catalysts. The supported catalyst complex was highly active and produced ethylene‐propylene polymers with molecular weights up to 10 times higher, as demonstrated by gel permeation chromatography (GPC) [ABSTRACT FROM AUTHOR]
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- 2024
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208. Introduction, Types, Properties, and Applications of Switchable Solvents: A Review.
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Kanawade, Sandeep, Kesarwani, Sonali, Bajpai Tripathy, Divya, Gupta, Anjali, Kumar Singh, Sandeep, and Chhabra, Priyanka
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CHEMICAL processes , *SOLVENT analysis , *SUSTAINABLE chemistry , *SOLVENTS , *LUBRICATING oils , *CHEMICAL properties , *WATER purification - Abstract
Switchable solvents (SS) are a class of liquids with the unique ability to significantly alter their physical properties in response to external stimuli such as changes in temperature or the introduction or removal of CO2 gas. This reversible behaviour allows them to return to their original state with minimal changes, making them highly advantageous for various applications. A notable example of a switchable solvent is waste carbon dioxide gas, which is non‐toxic, non‐flammable, and cost‐effective. The versatility of switchable solvents extends to their polarity and physical states, which can be modified through molecular adjustments, opening new pathways for research and industrial applications. This review provides a comprehensive overview of switchable solvents, including their classification, history, properties, and applications, with a particular focus on their role in green chemistry. The types of switchable solvents discussed include Switchable‐Polarity Solvents (SPS), Switchable‐Hydrophilicity Solvents (SHS), and Switchable Water. Each type is examined in terms of synthesis, chemical properties, and development. The desirable properties of switchable solvents, such as their efficiency and recyclability, make them suitable alternatives to traditional solvents in various fields. Their applications range from water treatment and oil extraction to cleaning solid particles and recovering residual motor oil. Additionally, switchable solvents have proven effective as reaction media and in recovering polystyrene from foam. This paper also highlights the environmental benefits of switchable solvents, emphasizing their role in reducing the ecological impact of chemical processes. The potential for future developments in this field is significant, with ongoing research aimed at enhancing their performance and expanding their applications. By providing a detailed analysis of switchable solvents, this review aims to support researchers and industry professionals in developing more sustainable and efficient chemical processes. [ABSTRACT FROM AUTHOR]
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- 2024
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209. Identification of SDG gene family members and exploration of flowering related genes in different cultivars of chrysanthemums and their wild ancestors.
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Han, Ting, Khan, Muhammad Ayoub, Wang, Yiming, Tan, Wenchao, Li, Chenran, Ai, Penghui, Zhao, Wenqian, Li, Zhongai, and Wang, Zicheng
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FLOWERING time , *GENE families , *ROOT growth , *CHEMICAL properties , *PROTEIN domains , *CHRYSANTHEMUMS - Abstract
The SET domain genes (SDGs) are significant contributors to various aspects of plant growth and development, mainly includes flowering, pollen development, root growth, regulation of the biological clock and branching patterns. To clarify the biological functions of the chrysanthemum SDG family, the SDG family members of four chrysanthemum cultivars and three related wild species were identified; their physical and chemical properties, protein domains and conserved motifs were predicted and analyzed. The results showed that 59, 67, 67, 102, 106, 114, and 123 SDGs were identified from Chrysanthemum nankingense, Chrysanthemum lavandulifolium, Chrysanthemum seticuspe, Chrysanthemum × morifolium cv. 'Hechengxinghuo', 'Zhongshanzigui', 'Quanxiangshuichang' and 'Jinbeidahong', respectively. The SDGs were divided into 5–7 subfamilies by cluster analysis; different conserved motifs were observed in particular families. The SDGs of C. lavandulifolium and C. seticuspe were distributed unevenly on 9 chromosomes. SDG promoters of different species include growth and development, photo-response, stress response and hormone responsive elements, among them, the cis-acting elements related to MeJA response had the largest proportion. The expression of chrysanthemum SDG genes was observed for most variable selected genes which has close association with important Arabidopsis thaliana genes related to flowering regulation. The qPCR results showed that the expression trend of SDG genes varied in different tissues at different growth stages with high expression in the flowering period. The ClSDG29 showed higher expression in the flower and bud tissues, which indicate that ClSDG29 might be associated with flowering regulation in chrysanthemum. In summary, the results of this study can provide a basis for subsequent research on chrysanthemum flowering time regulation. [ABSTRACT FROM AUTHOR]
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- 2024
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210. Traveling Light: Arctic Coastal Erosion Releases Mostly Matrix Free, Unprotected Organic Carbon.
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van Crimpen, F. C. J., Madaj, L., Whalen, D., Tesi, T., van Genuchten, J. M., Bröder, L., Eglinton, T. I., Haghipour, N., and Vonk, J. E.
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PERMAFROST , *BEACH erosion , *SEA ice , *CHEMICAL properties , *GRAIN size - Abstract
The Arctic rapidly warms and sea ice retreats, a large fraction of organic carbon (OC), currently stored in coastal permafrost will be released into the marine system. Once reintroduced into the active carbon cycle, this material will either be decomposed or buried on the shelf depending on its hydrodynamic and chemical properties. Currently, carbon estimates are based on bulk measurements, which does not take the hydrodynamic pathway of different fractions into account. Therefore, eight coastal permafrost locations have been sampled along the Canadian Beaufort Sea Coast, hydrodynamically fractionated and analyzed for their C, N, 13C and 14C content. We found that the matrix‐free fraction (low density <1.8 g/cm3, and high‐density >1.8 g/cm3; <38 μm) account for 77%–98% of the OC. By using a coastal classification combined with field data, our results showed that short coastal segments can become key players in delivering matrix‐free, easily degradable OC to the marine system. Plain Language Summary: Arctic coastlines consisting out of permafrost, permanently frozen ground, experience accelerated erosion due to rising global temperatures. This erosion poses a threat to local communities and releases thawed permafrost material into the Arctic Ocean. Permafrost coasts store significant amounts of organic carbon (OC), and as they thaw and erode, this carbon is released, impacting the climate through the potential release of CO2. Current estimates rely on bulk measurements, but the behavior of released OC in the ocean remains poorly understood. To address this, we used hydrodynamic fractionation on eight sampled coastal permafrost sites along the Canadian Beaufort Sea. By doing so we separate the material based on density and grain size. The results show that a significant portion of OC (77%–98%) falls into the low‐density and the high‐density fine (<38 μm) fraction, containing easily degradable plant‐rich material. Due to these two fractions short coastal segments can become key players for the delivery of degradable OC into the ocean. Key Points: Coastal types vary in size and density distribution, high‐density prevailing in weight and low‐density dominating organic carbon contentBetween 77% and 98% of eroded organic carbon resides in the matrix‐free fraction, prone to degradation and CO2 releaseHydrodynamic fractionation and site‐specific properties contribute to integration of results into land‐ocean flux models [ABSTRACT FROM AUTHOR]
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- 2024
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211. Molecular Mechanism of Egg White Protein for Strengthening the Cross‐Linking Properties of Heat‐Induced Wheat Gluten Gel.
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Cui, Sijia, Wang, Jialei, Liu, Tengmei, and Sun, Jun
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GLUTEN , *CHEMICAL properties , *EGG whites , *HYDROPHOBIC interactions , *MOLECULAR weights - Abstract
The chemical interaction between egg white protein (EWP) and wheat gluten (WG) is significantly influenced by the amount of EWP added. Therefore, the effects of EWP addition on the gelling properties and chemical interactions of heat‐induced WG–EWP gels are thoroughly examined. The results demonstrate that the enhancement in gel strength of WG–EWP gels is positively correlated with the amount of EWP added. EWP addition improves protein–protein interactions by reducing the freedom of water. The enhanced aggregation between WG and EWP is likely due to a decrease in surface hydrophobicity and an increase in β‐sheet content. EWP enhances cross‐linking with low molecular weight glutenin subunit (LMW‐GS), high molecular weight glutenin subunit (HMW‐GS), and gliadin (Gli). Specifically, EWP primarily cross‐links with ω‐, α‐, and γ‐Glis through S–S bonds and interacts with GS through hydrophobic interactions and S–S bonds. This study provides a theoretical foundation for improving the WG network structure in wheat‐based food production. [ABSTRACT FROM AUTHOR]
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- 2024
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212. Rational design of organic ligands for metal--organic frameworks as electrocatalysts for CO2 reduction.
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Ya Zhang and Wei-Yin Sun
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CHEMICAL structure , *ORGANOMETALLIC compounds , *CHEMICAL properties , *CARBON offsetting , *CHEMICAL reduction , *ELECTROCATALYSTS - Abstract
Electrocatalytic carbon dioxide (CO2) reduction to valuable chemical compounds is a sustainable technology with enormous potential to facilitate carbon neutrality by transforming intermittent energy sources into stable fuels. Among various electrocatalysts, metal--organic frameworks (MOFs) have garnered increasing attention for the electrochemical CO2 reduction reaction (CO2RR) owing to their structural diversity, large surface area, high porosity and tunable chemical properties. Ligands play a vital role in MOFs, which can regulate the electronic structure and chemical environment of metal centers of MOFs, thereby influencing the activity and selectivity of products. This feature article discusses the strategies for the rational design of ligands and their impact on the CO2RR performance of MOFs to establish a structure--performance relationship. Finally, critical challenges and potential opportunities for MOFs with different ligand types in the CO2RR are mentioned with the aim to inspire the targeted design of advanced MOF catalysts in the future to achieve efficient electrocatalytic CO2 conversion. [ABSTRACT FROM AUTHOR]
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- 2024
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213. Effect of CaO/Al2O3 Ratio in Fluorine‐Free Refining Slag with Low Basicity on the Cleanliness of SWRS82B Steel.
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Luo, Ruiqi, Zhao, Yudong, Wang, Linzhu, Chen, Chaoyi, and Li, Junqi
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CHEMICAL kinetics , *CHEMICAL properties , *FLUID inclusions , *PHASE diagrams , *SLAG - Abstract
A fluorine‐free quaternary CaO–Al2O3–SiO2–MgO refining slag for SWRS82B coil steel is studied by considering the requirements of the steel wire. Laboratory experiments are conducted to study the equilibrium and kinetics of steel–slag reactions. The physical and chemical properties of refining slags, including the melting temperature, viscosity, and MgO solubility, are estimated by FactSage7.2 calculation. The cleanliness of SWRS82B steel refined by slags with a basicity of 1 and C/A ratio in the range of 1.36–7.13 is studied systematically. The plasticity of inclusions is studied by phase diagram and Young modulus calculation. Deoxidizing capacity and desulfurization capacity of refining slags are discussed by kinetic calculation of steel–slag reactions based on FactSage7.2 macro‐editing and the kungliga tekniska högskolan model. Slag with a composition of 42%CaO–47%SiO2–4%Al2O3–7%MgO has the best refining effect, in which impurity elements are lowest and plastic inclusions with the smallest size and least quantity are obtained. The impurity elements oxygen and sulfur in steel can be controlled for 29 and 75 ppm, respectively. The average size of inclusions is 1.54 μm. The majority of inclusions are in a liquid state at 1600 °C and Young modulus of the inclusions ranges from 99.78 to 152.87 GPa. [ABSTRACT FROM AUTHOR]
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- 2024
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214. The medicinal plant Buddleja asiatica and its relation to the welfare of local people in the Pan‐Himalayan region: Past, present, and future perspectives.
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Gurung, Bishal, Yang, Fengmao, Chen, Gao, and Ge, Jia
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LITERATURE reviews , *CHEMICAL properties , *FIELD research , *TRADITIONAL knowledge , *CULTURAL values , *SAPONINS - Abstract
Societal Impact Statement Summary Globalization and rapid shifts in culture and economy threaten indigenous and local knowledge (ILK) systems, and large intergenerational gaps in this knowledge already exist. Buddleja asiatica is a deciduous shrub or small tree with traditional medicinal applications but is currently largely overlooked as a medicinal resource. This study investigates the traditional uses of B. asiatica in indigenous communities in the Pan‐Himalayan region through ethnobotanical field surveys, with a view to preserving cultural heritage and strengthening economic resilience in these communities, as well as developing B. asiatica as a medicinal resource. Prioritizing the well‐being of mountain communities, this study aims to bridge community development with nature.Buddleja asiatica Lour. (Scrophulariaceae) is widely distributed across the Pan‐Himalayan region. It has traditional medicinal applications and cultural value, as well as ecological significance. We conducted an ethnobotanical study combining field surveys from Nepal and Xizang, China with a literature review using Web of Science (WoS) to review the ethnobotanical, phytochemical, and pharmacological aspects of this species. Our study highlights the cultural significance of B. asiatica within indigenous communities and, in particular, the use of the leaves to make a starter culture for the preparation of wine. However, an evident intergenerational gap in knowledge transfer exists. The phytochemical investigation revealed the presence of various chemical classes (carbohydrates, terpenoids, flavonoids, saponins, esters, steroids, glycosides, and fatty acids), of which 15 phytoconstituents were first reported from various parts of B. asiatica. The potential medicinal properties of these chemicals include anti‐inflammatory, antioxidant, cytotoxic, antihepatotoxic, antimicrobial, and cholinesterase activities. We combine these lines of evidence to show the prospects for the livelihoods of local people across this region and propose future research directions. [ABSTRACT FROM AUTHOR]
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- 2024
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215. Integration of two-dimensional materials based photodetectors for on-chip applications.
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Wang, Yu, Mei, Luyao, Li, Yun, Xia, Xue, Cui, Nan, Long, Gen, Yu, Wenzhi, Chen, Weiqiang, Mu, Haoran, and Lin, Shenghuang
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PHOTODETECTORS , *FIELD-effect transistors , *WOOD chips , *TRANSITION metals , *CHEMICAL properties , *PHOTODIODES , *SPECTRAL imaging - Abstract
The rapidly evolving communication field demands higher data capacity, faster transmission speeds, and improved anti-interference capabilities. However, the physical limitations of silicon-based photonics technology hinder the realization of photodetectors and other active devices. The discovery of two-dimensional (2D) materials, such as graphene, has opened promising opportunities for on-chip photodetection, showcasing distinctive physical and chemical properties and ultrathin nature. In this review, we first describe several representative 2D materials, including graphene, black phosphorus, and transition metal dichalcogenides (TMDCs). These materials offer diverse band structures and properties, presenting a plethora of options for varied applications. Then we highlight the utilization of these 2D materials in the development of high-performance photodetection devices, including photodiodes, field-effect transistors, and photodetectors. Furthermore, we delve into the practical applications of photodetectors, including room-temperature imaging, visual sensors, spectrometers, ranging, and other optoelectronic integrated systems. These real-world applications vividly demonstrate the versatility and potential of 2D materials across diverse fields. Overall, the unique structures and properties of 2D materials offer new possibilities for applications across various domains. Future research should be devoted to further explore the properties and applications of 2D materials to advance their development in the field of science and technology. [ABSTRACT FROM AUTHOR]
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- 2024
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216. Evaluating chemical properties and sustainable recycling of waste foundry sand in construction materials.
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Chifflard, Peter, Schütz, Michaela, Reiss, Martin, Foroushani, Mansour Ahmadi, and Marvila, Markssuel
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FOUNDRY sand ,MINERAL aggregates ,POLLUTANTS ,CHEMICAL properties ,SUSTAINABLE construction - Abstract
Waste Foundry Sand (WFS) is a byproduct from metal casting processes, often contaminated with heavy metals, acids, and carbon residues. As disposal costs rise, there is growing interest in repurposing WFS as an alternative to traditional aggregates in construction materials such as bricks, tiles, and concrete. However, concerns about the potential leaching of harmful chemicals into soil and groundwater pose significant barriers to its widespread use. By reducing the chemical pollutants, WFS becomes a competitive option for sustainable construction materials. This study aims to address these concerns by developing methods to extract WFS from the production cycle before it exceeds regulatory limits, thereby enhancing its suitability for recycling and reducing disposal costs. We assessed waste foundry sand (WFS) samples from various production cycles, following permissible guidelines, by mixing them with cement in proportions of 1%, 3%, and 5%. Our evaluation focused on their effectiveness as construction materials. The results indicated that the sample with 1% cement slightly exceeded the permissible limits for polycyclic aromatic hydrocarbons (PAHs), whereas the samples with 3% and 5% cement content complied with all regulatory standards. These findings suggest that WFS, particularly when combined with higher cement contents, holds promise as a sustainable construction material. This method not only reduces the need for extensive treatment and reclamation processes but also presents a cost-effective and environmentally friendly approach to managing WFS. [ABSTRACT FROM AUTHOR]
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- 2024
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217. Photolytic Degradation of Water‐Soluble Organic Carbon in Snowmelts: Changes in Molecular Characteristics, Brown Carbon Chromophores, and Radiative Effects.
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Zhou, Yue, West, Christopher P., Calderon‐Arrieta, Diego, Misovich, Maria V., Hettiyadura, Anusha P. S., Wen, Hui, Shi, Tenglong, Cui, Jiecan, Pu, Wei, Wang, Xin, and Laskin, Alexander
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ENERGY budget (Geophysics) ,PHOTODEGRADATION ,BIOMASS burning ,CHEMICAL properties ,ARID regions ,CARBON cycle - Abstract
Water‐soluble organic carbon (WSOC) deposited in ambient snowpack play key roles in regional carbon cycle and surface energy budget, but the impacts of photo‐induced processes on its optical and chemical properties are poorly understood yet. In this study, melted samples of the seasonal snow collected from northern Xinjiang, northwestern China, were exposed to ultraviolet (UV) radiation to investigate the photolytic transformations of WSOC. Molecular characteristics and chemical composition of WSOC and its brown carbon (BrC) constituents were investigated using high‐performance liquid chromatography interfaced with a photodiode array detector and a high‐resolution mass spectrometer. Upon illumination, formation of nitrogen‐ and sulfur‐containing species with high molecular weight was observed in snow samples influenced by soil‐ and plant‐derived organics. In contrast, the representative sample collected from remote region showed the lowest molecular diversity and photolytic reactivity among all samples, in which no identified BrC chromophores decomposed upon illumination. Approximately 65% of chromophores in urban samples endured UV irradiation. However, most of BrC composed of phenolic/lignin‐derived compounds and flavonoids disappeared in the illuminated samples containing WSOC from soil‐ and plant‐related sources. Effects of the photochemical degradation of WSOC on the potential modulation of snow albedo were estimated. Apparent half‐lives of WSOC estimated as albedo reduction in 300–400 nm indicated 0.1–0.4 atmospheric equivalent days, which are shorter than typical photolysis half‐lives of ambient biomass smoke aerosol. This study provides new insights into the roles of WSOC in snow photochemistry and snow surface energy balance. Plain Language Summary: Seasonal snow is one of the largest terrestrial cryosphere components, its water‐soluble organic carbon (WSOC) constituents are highly dynamic and significantly affect the snowpack energy balance and carbon cycles. In this study, photolysis experiments were conducted in the laboratory to investigate the photochemical characteristics of WSOC in snowmelt collected from northwestern China. Impacts of ultraviolet (UV) light on the molecular composition of WSOC, its brown carbon (BrC) constituents, and the radiative effects of WSOC were analyzed. The results showed that WSOC and its BrC components in the samples collected from remote areas were less affected by the UV irradiation compared to the urban samples. The samples influenced by soil and plants were more photo‐active, majority of the chromophores disappeared upon irradiation, along with significant formation of nitrogen‐ and sulfur‐containing organic compounds. Furthermore, we found that WSOC in snowmelts have shorter lifetimes than the biomass burning aerosol. This study showed that photo‐induced processes substantially influence the molecular composition and radiative properties of WSOC in snowpack across the arid regions of northwestern China, where seasonal snow is the primary fresh water resource. Key Points: S‐ and N‐containing species with high molecular weight formed in the illuminated snowmelt samples containing soil and plant organicsBrown carbon (BrC) in the remote snowpack are photo‐resistant, however, those in the samples influenced by soil and plant organics are photo‐labileThe photochemical half‐lives of snow water‐soluble organic carbon showed 0.1–0.4 atmospheric‐relevant days, which are shorter than that of biomass smoke aerosol [ABSTRACT FROM AUTHOR]
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- 2024
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218. Confined Growth of Highly Ordered Metal Atomic Arrays for Seawater Oxidation.
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Gao, Yang, Xue, Yurui, Chen, Siao, Zheng, Yunhao, Chen, Siyi, Zheng, Xuchen, He, Feng, Huang, Changshui, and Li, Yuliang
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OXYGEN evolution reactions , *CHEMICAL properties , *SEAWATER , *METALS , *METAL catalysts , *ABATEMENT (Atmospheric chemistry) - Abstract
Metal atom catalysts have been among the most important research objects due to their specific physical and chemical properties. However, precise control of the anchoring of metal atoms is still challenging to achieve. Cobalt and iridium atomic arrays formed sequentially ordered stable arrays in graphdiyne (GDY) triangular cavities depending on their intrinsic chemical properties and interactions. The success of this method was attributed to multifunctional integration of GDY, enabling selective growth from one to several atoms and various atomic densities. The bimetallic atom arrays show several advantages resulting from reducibility of acetylene bonds, space limiting effect, incomplete charge transfer between GDY and metal atoms, and sp‐C hybridized triple bond skeleton. This well‐designed system exhibits unprecedented oxygen evolution reaction (OER) performance with a mass activity of 2.6 A mgcat.−1 at a low overpotential of 300 mV, which is 216.6 times higher than the state‐of‐the‐art IrO2 catalyst, and long‐term stability. [ABSTRACT FROM AUTHOR]
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- 2024
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219. Effects of xylan-modified precipitated calcium carbonate filler on the properties of paper.
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Unlu, Onur and Aytac, Ayse
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FOURIER transform infrared spectroscopy , *X-ray photoelectron spectroscopy , *CALCIUM carbonate , *PAPER pulp , *CHEMICAL properties - Abstract
The use of mineral-based fillers tends to reduce the mechanical properties of paper, which can limit their application. The filler surface modification is a significant treatment to overcome this limitation. This research aims to offer a novel modified mineral-based filler to provide its industrial application. The surface of precipitated calcium carbonate (PCC) was modified with xylan (XS), which is a type of hemicellulose, a polysaccharide consisting mainly of xylose residues. It is used as a filler at different filler dosage levels in paper pulp. Modified PCC(MPCC) was characterized with Fourier transform infrared spectroscopy, Thermogravimetric analysis, X-ray photoelectron spectroscopy, X-ray diffraction and Field-emission scanning electron microscopy analyses. The analysis demonstrated that the MPCC filler surface was coated with XS successfully. The effect of PCC and MPCC-filled hand-sheet paper physical, chemical and optical properties were studied. The experimental results showed that the mechanical (tensile, burst, tear strength) and optical (brightness, opacity) of hand-sheet paper filled with MPCC were significantly improved compared with unmodified PCC-filled paper at the same ash content. The filler retention of PCC and MPCC fillers in paper was investigated, and the MPCC filler showed better filler retention properties in paper stock than the PCC filler. [ABSTRACT FROM AUTHOR]
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- 2024
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220. Epitopes screening and vaccine molecular design of PEDV S protein based on immunoinformatics.
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Li, Shinian, Bai, Xue, and Wang, Chaoli
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PORCINE epidemic diarrhea virus , *FERRITIN , *EPITOPES , *CHEMICAL properties , *TERTIARY structure - Abstract
Porcine epidemic diarrhea virus (PEDV) is a serious disease that poses a significant threat to the pig industry. This study focused on analyzing the Spike protein of PEDV, which harbors crucial antigenic determinants, in identifying dominant epitopes. Immunoinformatics tools were used to screen for B-cell, CD4+ and CD8+ predominance epitopes. These epitopes were then connected to the N-terminal of ferritin to form a self-assembled nanoparticle vaccine. Various physical and chemical properties of the candidate vaccine were analyzed, including secondary structure prediction, tertiary structure modeling, molecular docking, immune response simulation and computer cloning. The results demonstrated that the candidate vaccine was antigenic, soluble, stable, non-allergic, and formed a stable complex with the target receptor TLR-3. Immune simulation analysis showed that the candidate vaccine effectively stimulated both cellular and humoral reactions, leading to increased related cytokines production. Furthermore, efficient and stable expression of the candidate vaccine was achieved through reverse translation in the Escherichia coli K12 expression system following codon optimization and in silico cloning. The developed nanoparticle candidate vaccine in this study holds promise as an effective PEDV vaccine candidate, offering a new approach for the research, development and improvement of vaccines targeting porcine enteric diarrhea coronavirus. [ABSTRACT FROM AUTHOR]
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- 2024
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221. Muti‐Responsive Flexible Ln‐MOFs Paper Based on Cellulose Fibers for Sensing Humidity, pH and Phenylenediamine.
- Author
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Liu, Kunyang, Jia, Hongfei, Fang, Ran, and Yang, Lizi
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RARE earth metals , *CELLULOSE fibers , *SMART materials , *CHEMICAL properties , *HUMIDITY - Abstract
The natural polymer cellulose exhibits significant potential for various applications due to its unique optical, electronic, and chemical properties. However, the use of cellulose materials in luminescent applications has been relatively limited. This study aims to develop a simple and efficient method to enhance the fluorescence of cellulose materials by incorporating rare earth elements, thereby expanding their range of applications. In this work, we synthesized hybrid cellulose materials by grafting Eu‐bpy (H2bpydc=2,2‐bipyridine‐5,5‐dicarboxylic acid) onto the surface of cellulose fibers through a straightforward post‐processing procedure, resulting in materials with excellent fluorescence properties. By leveraging the abundant hydroxyl groups on the surface of cellulose fibers, Eu‐bpy@CF exhibits high luminescence in response to relative humidity and pH changes, with a noticeable color shift from light red to red visible to the naked eye. Consequently, these materials were further applied in the construction of smart fluorescent switches for the highly accurate and selective detection of phenylenediamine. Our research provides a simple approach to creating environmentally responsive handheld fluorescent papers and expands the diversity of rare‐earth cellulose fibers for developing new fluorescent materials with smart functions. [ABSTRACT FROM AUTHOR]
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- 2024
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222. IRON-BASED SPIKY MICROSPHERES SYNTHESIZED USING OXALATE VIA ONE-STEP HYDROTHERMAL PROCESS — PRESENCE OF HUMBOLDTINE.
- Author
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EL-HARBAWI, MOHANAD, YIN, CHUN-YANG, ALRASHED, MAHER M., ALHAWTALI, SAEED, EL BLIDI, LAHSSEN, ALSHABEBI, AHMED S., and JIANG, ZHONG-TAO
- Subjects
- *
ULTRAVIOLET-visible spectroscopy , *SCANNING electron microscopy , *X-ray diffraction , *CHEMICAL properties , *RAMAN spectroscopy , *OXALATES - Abstract
In this study, novel iron-based spiky microparticles (approximately 1–2μm in diameter) were synthesized using iron oxalate precursors using a straightforward one-step hydrothermal reaction. The microparticles’ morphological, mineralogical and chemical properties were investigated using scanning electron microscopy (SEM), X-ray diffractometry (XRD), Raman spectroscopy and UV-Vis spectroscopy. The physico-chemical characteristics of spiky microparticles were also compared with cubic iron microparticles synthesized using standalone iron as well as with the addition of glycine. XRD and Raman analyses identified substantial presence of humboldtine, a type of ferrous oxalate dehydrate mineral, in the resultant yellowish solid hydrothermal product. The mechanism involving reactions of species in the hydrothermal process was described herein. The results described in this study afford vital insights into the design of iron oxalate-based microparticles synthesis processes. [ABSTRACT FROM AUTHOR]
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- 2024
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223. Modulation between capacitor and conductor for a redox-active 2D bis(terpyridine)cobalt(II) nanosheet via anion-exchange.
- Author
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Takada, Kenji, Ito, Miyu, Fukui, Naoya, and Nishihara, Hiroshi
- Subjects
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CONDUCTING polymers , *MATERIALS science , *COBALT , *CHEMICAL properties , *CAPACITORS , *REDOX polymers - Abstract
Ionic polymers are intriguing materials whose functionality arises from the synergy between ionic polymer backbones and counterions. A key method for enhancing their functionality is the post-synthetic ion-exchange reaction, which is instrumental in improving the chemical and physical properties of polymer backbones and introducing of the functionalities of the counterions. Electronic interaction between host polymer backbone and guest ions plays pivotal roles in property modulation. The current study highlights the modulation of responses to external electric field in cationic bis(terpyridine)cobalt(II) polymer nanofilms through anion-exchange reactions. Initially, as-prepared chloride-containing polymers exhibited supercapacitor behaviour. Introducing anionic metalladithiolenes into the polymers altered the behaviour to either conductive or insulative, depending on the valence of the metalladithiolenes. This modulation was accomplished by fine tuning of charge-transfer interactions between the bis(terpyridine)cobalt(II) complex moieties and redox-active anions. Our findings open up new avenue for ionic polymers, showcasing their potential as versatile platform in materials science. Post-synthetic ion-exchange is a key method for tuning the chemical and physical properties of ionic polymers, but achieving control over functionality through ion-exchange remains challenging. Here, anion-exchange within a redox-active bis(terpyridine)cobalt(II) polymer enables modulation between capacitor and conductor behaviours in response to an external electric field. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
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224. Physicochemical and Biological Characterization of Gelatin/Alginate Scaffolds Reinforced with β‐TCP, FDBA, and SrHA: Insights into Stem Cell Behavior and Osteogenic Differentiation.
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Mohaghegh, Sadra, Nokhbatolfoghahaei, Hanieh, Baniameri, Sahar, Farajpour, Hekmat, Fakhr, Massoumeh Jabbari, Shokrolahi, Fatemeh, Khojasteh, Arash, and El-Gendy, Nour
- Subjects
- *
CHEMICAL properties , *3-D printers , *CELL adhesion , *BONE marrow , *STRONTIUM , *TISSUE scaffolds - Abstract
Bone tissue engineering necessitates the development of scaffolds with optimal properties to provide a suitable microenvironment for cell adhesion, proliferation, and osteogenic differentiation. The selection of appropriate scaffold materials remains a critical challenge in this field. In this study, we aimed to address this challenge by evaluating and comparing the performance of hydrogel scaffolds reinforced with β‐tricalcium phosphate (β‐TCP), allograft, and a combination of allograft and strontium hydroxyapatite (SrHA). In this study, scaffolds containing the following compounds with a weight ratio of 75 : 25 : 50 were made using a 3D printer: group (1) alginate + gelatin + β‐TCP (TCP), group (2) alginate + gelatin + allograft (Allo), and group (3) alginate + gelatin + allograft + strontium hydroxyapatite (Str). Stem cells extracted from rat bone marrow (rBMSCs) were cultured on scaffolds, and cell proliferation and differentiation tests were performed. Also, the physical and chemical properties of the scaffolds were investigated. The two/one‐way analysis of variance (ANOVA) by Tukey's post hoc test was performed. There was no significant difference between scaffolds with pore size and porosity. TCP scaffolds' mechanical strength and degradation rate were significantly lower than the other two groups (P < 0.05). Also, the swelling ratio of Allo scaffolds was higher than in other samples. The amount of cell proliferation in the samples of the TCP group was lower than the other two, and the Allo samples had the best results in this concern (P < 0.01). However, the scaffolds containing strontium hydroxyapatite had significantly higher bone differentiation compared to the other two groups, and the lowest results were related to the scaffolds containing β‐TCP. Hydrogel scaffolds reinforced with allograft or its combination with strontium showed better physicochemical and biological behavior compared to those reinforced with β‐TCP. Besides, adding strontium had a limited impact on the physicochemical features of allograft‐containing scaffolds while improving their potential to induce osteogenic differentiation. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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225. Cysteine‐Functionalized Ti3C2 MXene Quantum Dots as Fluorescent Sensors for the Detection of Ag+.
- Author
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Liu, Dan, Qiu, Ying, Yu, Fengrui, Zhang, Guohua, Zhou, Wenjuan, and Ni, Qingting
- Subjects
- *
QUANTUM dots , *FLUORESCENT probes , *SURFACE defects , *DETECTORS , *CHEMICAL properties - Abstract
MXene quantum dots (MQDs), an emerging zero‐dimensional nanomaterial, have garnered significant attention from researchers due to their distinctive physical and chemical properties. In this study, cysteine‐functionalized Ti3C2 MQDs were synthesized using a facile hydrothermal methods, resulting in the functionalized Ti3C2 MQDs exhibiting intense blue fluorescence attributed to size‐dependent effects and surface defects. Furthermore, the cysteine‐functionalized Ti3C2 MQDs exhibit excitation wavelength‐dependent emission behavior and serve as a highly sensitive fluorescent probe for Ag+ detection with an impressive low limit of detection (LOD) of 0.015 μM. Moreover, they demonstrate exceptional sensitivity and selectivity in determining Ag+. This study presents a novel approach for the detection of Ag+ and highlights the immense potential of cysteine‐functionalized Ti3C2 MQDs in environmental applications. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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- View/download PDF
226. Comprehensive review on fluorescent carbon dots and their applications in nucleic acid detection, nucleolus targeted imaging and gene delivery.
- Author
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Selva Sharma, Arumugam and Lee, Nae Yoon
- Subjects
- *
NUCLEIC acid probes , *CARBON nanodots , *DNA , *NUCLEOLUS , *CHEMICAL properties - Abstract
Carbon dots (CDs), including carbon quantum dots, graphene quantum dots, carbon nanodots, and polymer dots, have gained significant attention due to their unique structural and fluorescence characteristics. This review provides a comprehensive overview of the classification, structural characteristics, and fluorescence properties of CDs, followed by an exploration of various fluorescence sensing mechanisms and their applications in gene detection, nucleolus imaging, and gene delivery. Furthermore, the functionalization of CDs with diverse surface ligand molecules, including dye molecules, nucleic acid probes, and metal derivatives, for sensitive nucleic acid detection is systematically examined. Fluorescence imaging of the cell nucleolus plays a vital role in examining intracellular processes and the dynamics of subcellular structures. By analyzing the mechanism of fluorescence and structure–function relationships inherent in CDs, the nucleolus targeting abilities of CDs in various cell lines have been discussed. Additionally, challenges such as the insufficient organelle specificity of CDs and the inconsistent mechanisms underlying nucleolus targeting have also been highlighted. The unique physical and chemical properties of CDs, particularly their strong affinity toward deoxyribonucleic acid (DNA), have spurred interest in gene delivery applications. The use of nuclear-targeting peptides, polymers, and ligands in conjunction with CDs for improved gene delivery applications have been systematically reviewed. Through a comprehensive analysis, the review aims to contribute to a deeper understanding of the potential and challenges associated with CDs in biomedical applications. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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227. Multimodal biosensing systems based on metal nanoparticles.
- Author
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Yan, Liang, Zheng, Peijia, Wang, Zhicheng, Wang, Wenjie, Chen, Xiaoman, and Liu, Qi
- Subjects
- *
METAL nanoparticles , *BIOSENSORS , *RESEARCH personnel , *CHEMICAL properties , *FOOD safety - Abstract
Biosensors are currently among the most commonly used devices for analysing biomarkers and play an important role in environmental detection, food safety, and disease diagnosis. Researchers have developed multimodal biosensors instead of single-modal biosensors to meet increasing sensitivity, accuracy, and stability requirements. Metal nanoparticles (MNPs) are beneficial for preparing core probes for multimodal biosensors because of their excellent physical and chemical properties, such as easy regulation and modification, and because they can integrate diverse sensing strategies. This review mainly summarizes the excellent physicochemical properties of MNPs applied as biosensing probes and the principles of commonly used MNP-based multimodal sensing strategies. Recent applications and possible improvements of multimodal biosensors based on MNPs are also described, among which on-site inspection and sensitive detection are particularly important. The current challenges and prospects for multimodal biosensors based on MNPs may provide readers with a new perspective on this field. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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228. Statistical Evaluation of Cancer Drugs by QSPR Modeling.
- Author
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Zaman, Shahid
- Subjects
- *
MOLECULAR connectivity index , *MOLECULAR structure , *CHEMICAL properties , *CHEMICAL reactions , *ANTINEOPLASTIC agents - Abstract
The prospect of discovering a cure for cancer has been present for the past two to three decades. Annually, this illness affects approximately 10 million individuals worldwide. Anticancer medications are pivotal in treating cancer and other malignant diseases. In this paper, the physical properties and chemical reactions associated with the anticancer medications of various topological indices (TIs) have been established. Additionally, we have discussed the degree-based TIs and their Quantitative Structure-Property Relationship (QSPR) analysis. In mathematical chemistry, molecular descriptors are essential, particularly for researchers investigating Quantitative Structure-Activity Relationship (QSAR) and QSPR models. The goal of the QSPR study is to establish a mathematical relationship between the properties under investigation (such as boiling point and flash point) and various descriptors related to the molecular structure of the drugs. Furthermore, we show the correlation with the physicochemical properties of anticancer medications. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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229. Design and Synthesis of Whey Protein-Based Nanoformulation of Fe Ion and Data Extract-Loaded Agents and Functionalized with Folic Acid for Studying its Effect on Yogurt Properties.
- Author
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Al-Suwidi, Mohammed Q. J., Al-Saadi, Jasim M. S., and Al-Musawi, Sharafaldin
- Subjects
- *
CHEMICAL testing , *CHEMICAL properties , *FOLIC acid , *WHEY proteins , *TRANSMISSION electron microscopy , *YOGURT - Abstract
Recently, there has been a strong interest in nanoparticles (NPs) and their use in a wide range of food applications due to their possession of a set of unique physical and chemical properties. In this work, the nanoformulation was synthesized by coating Fe Ion and Zahdi date pit powder (ZDP) by whey protein. This nanosystem was functionalized by folic acid (FA) molecules. The physiochemical characteristics of WPI@Fe-ZDP-FA nanocomposite were evaluated and confirmed by dynamic light scattering (DLS), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and radical scavenging activity using DPPH methods. These NPs were added to skim milk and yogurt was produced from it. The effects of this addition on the chemical, physical and sensory properties of yogurt were studied during storage at 5∘C for 28 days. The prepared nanocomposite was used in proportions of 0.25%, 0.5% and 0.75%, respectively. The chemical tests included measuring the percentage of moisture, protein, carbohydrates, fat, and ash, in addition to the total acidity and pH, while the rheological tests included hardness, cohesion and flexibility. A sensory evaluation of the curd parameters was also performed. The curd treatments to which the nanocomposite was added showed a decrease in the level of moisture over the length of the storage period and an increase in the percentage of protein, carbohydrates and ash compared to the control sample that was without the addition. As for the rheological tests, there was a discrepancy in the results of the treatments when compared to the control treatment, as the addition of 0.25% has higher characteristics than all other treatments, especially in the ability to retain water and spontaneous whey excretion. It was more acceptable in terms that the novel WPI@Fe-ZDP-FA nanoformulation greatly improved the characteristics of texture, taste and flavor in yogurt. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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- View/download PDF
230. Application studies on MXene-based flexible composites.
- Author
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Pinda Li, Xueling Zhao, Yaxin Ding, Lifei Chen, Xin Wang, and Huaqing Xie
- Subjects
ELECTROMAGNETIC shielding ,THERMAL shielding ,COMPOSITE materials ,SURFACE area ,CHEMICAL properties ,DENTAL materials - Abstract
MXene is a novel two-dimensional layered nanomaterial with a very large specific surface area and abundant surface functional groups, endowing it with unique physical and chemical properties. MXene can be compounded with other functional materials to significantly improve the performance of MXene composites or broaden their application scope. Meanwhile, with the development of flexible composite preparation technology, it has promoted the continuous expansion of its application fields. The introduction and combination of different materials can improve the performance of flexible composites and make them have a broader application prospect. In recent years, researchers have started preparing MXene materials as flexible composites for applications such as supercapacitors, sensors, electromagnetic shielding and thermal management. This paper gives a brief introduction to flexible composites and MXene materials, reviews the applications of MXene based flexible composites in various fields as well as the research progress, and provides an outlook on their future development direction. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
231. 超声波微波协同浸提工艺优化及速溶红茶 产品品质分析.
- Author
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付静, 沈小萌, 杨晨曦, 刘宁宁, 赵锦, and 李新生
- Subjects
RESPONSE surfaces (Statistics) ,CHEMICAL properties ,TOTAL quality management ,TEA ,ULTRASONICS - Abstract
Copyright of Food Research & Development is the property of Food Research & Development Editorial Department and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
- Published
- 2024
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232. Cysteine‐Functionalized Ti3C2 MXene Quantum Dots as Fluorescent Sensors for the Detection of Ag+.
- Author
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Liu, Dan, Qiu, Ying, Yu, Fengrui, Zhang, Guohua, Zhou, Wenjuan, and Ni, Qingting
- Subjects
QUANTUM dots ,FLUORESCENT probes ,SURFACE defects ,DETECTORS ,CHEMICAL properties - Abstract
MXene quantum dots (MQDs), an emerging zero‐dimensional nanomaterial, have garnered significant attention from researchers due to their distinctive physical and chemical properties. In this study, cysteine‐functionalized Ti3C2 MQDs were synthesized using a facile hydrothermal methods, resulting in the functionalized Ti3C2 MQDs exhibiting intense blue fluorescence attributed to size‐dependent effects and surface defects. Furthermore, the cysteine‐functionalized Ti3C2 MQDs exhibit excitation wavelength‐dependent emission behavior and serve as a highly sensitive fluorescent probe for Ag+ detection with an impressive low limit of detection (LOD) of 0.015 μM. Moreover, they demonstrate exceptional sensitivity and selectivity in determining Ag+. This study presents a novel approach for the detection of Ag+ and highlights the immense potential of cysteine‐functionalized Ti3C2 MQDs in environmental applications. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
233. Optimizing Waste for Energy: Exploring Municipal Solid Waste Variations on Torrefaction and Biochar Production.
- Author
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Mpungu, Ibrahim Luqman, Maube, Obadiah, Nziu, Patrick, Mwasiagi, Josphat Igadwa, Dulo, Benson, Bongomin, Ocident, and Ganachari, Sharanabasava
- Subjects
- *
LIGNOCELLULOSE , *ENVIRONMENTAL degradation , *SOLID waste , *RENEWABLE energy sources , *CHEMICAL properties , *BIOCHAR - Abstract
Energy primarily comes from fossil fuels, which leads to environmental deterioration through increased carbon dioxide load and other greenhouse gases in the atmosphere. Renewable energy is a cheap alternative, and biomass, like municipal solid wastes (MSWs), can be suitably used for energy production. This paper reviews the impact of variations in MSW composition on its physical, chemical, and lignocellulosic properties. It further illustrates how these properties affect torrefaction products. It was observed that MSW can refer to either a combination of different waste types or independent wastes; hence, there is no standard composition of MSW. The variations in composition are responsible for fluctuating physical, chemical, and lignocellulosic properties. These properties, along with torrefaction process parameters, simultaneously affect the torrefied product, whereas lignocellulosic properties influence the biochar yield, and physical and chemical properties impact calorific value and ash content. Torrefying MSW containing low moisture content yields biochar with a high calorific value. Methods to improve the lignocellulosic properties of MSW have not been studied. Research is needed to assess the possibility of improving biochar yields in MSW by enhancing lignin percentages, possibly through blending MSW. A guide on the best blend combinations and ratios is required. Also, it is crucial to study optimal torrefaction process parameters. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
234. Vanadium‐Based Cathodes Modification via Defect Engineering: Strategies to Support the Leap from Lab to Commercialization of Aqueous Zinc‐Ion Batteries.
- Author
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Zeng, Xin, Gong, Zhe, Wang, Cheng, Cullen, Patrick J., and Pei, Zengxia
- Subjects
- *
ENERGY storage , *CHEMICAL properties , *CATHODES , *AMORPHIZATION , *VANADIUM - Abstract
In advancing aqueous zinc‐ion batteries (AZIBs) toward commercial viability, vanadium (V)‐based cathodes are pivotal, offering broad redox ranges, and compatibility with water's electrochemical limits. Despite their great potentials, V‐based cathodes face challenges in transitioning from lab to commercialization. Defect engineering is exploited as a pivotal technique that endows the cathodes with unexpected physical and chemical properties to break the intrinsic bottleneck and, in turn, enhance their electrochemical performances. This review delves into the role of defect engineering on V‐based materials, underscoring its potential in mitigating the critical challenges. It starts by encapsulating the current characteristics of V‐based cathodes in AZIBs. Research efforts related to various defects, such as oxygen vacancies, cation vacancies, cationic doping, anionic doping, water intercalation, and lattice disorders/amorphization, are then rationalized and discussed. The fabrication and characterization techniques of defect engineering are also summarized. By integrating the conclusions from existing works and tailoring defect engineering strategies, a few perspectives are provided for systematically employing defect engineering to pave the way for a more efficient transition of these promising materials from laboratory breakthroughs to commercially viable energy storage solutions. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
235. MXene materials in electrochemical energy storage systems.
- Author
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Gu, Qinhua, Cao, Yiqi, Lu, Ming, and Zhang, Bingsen
- Subjects
- *
ENERGY storage , *CHEMICAL properties , *ELECTRON transport , *FUNCTIONAL groups , *SUPERCAPACITORS - Abstract
MXenes, due to their unique geometric structure, rich elemental composition, and intrinsic physicochemical properties, have multi-functional applications. In the field of electrochemical energy storage, MXenes can be used as active components, conductive agents, supports, and catalysts in ion-intercalated batteries, metal–sulfur batteries, and supercapacitors. The electrochemical performance of MXene materials is closely related to their distinctive physical and chemical properties, which depend on their geometry, surface functional groups, and elemental composition. How to regulate MXene materials to optimize electrochemical functions is a key scientific challenge. Herein, we correlated the function of MXene materials with their interlayer structure, surface functional groups, and specific catalytic sites, analyzed the electrochemical function of MXene materials, and showed how to design the electrochemical function of MXene materials based on ion/electron transport. Additionally, this feature article provides an outlook on the opportunities and challenges for MXenes, offering theoretical and technical guidance on using MXene materials in energy storage systems. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
236. Therapeutic Potential of Acanthospermum hispidum: A Comprehensive Analysis of Its Antimicrobial, Antioxidant, and Anticancer Properties.
- Author
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Moglad, Ehssan H., Alnoor, Alshaimaa A., Eltayeb, Nagla M., Abdalkareem, Eshtiyag A., Ali, Amna, Oraiby, Magbool E., Sultana, Shahnaz, Khalid, Asaad, Abdalla, Ashraf N., and Camara, Jose S.
- Subjects
PALMITIC acid ,CYTOTOXINS ,BIOACTIVE compounds ,TRADITIONAL medicine ,CHEMICAL properties - Abstract
Acanthospermum hispidum DC. is a plant with extensive traditional use in folk medicine for treatment of various infections in Sudan including jaundice, stomach discomfort, constipation, and viral infections. This research was carried out to explore the biological and chemical properties of the crude extract of A. hispidum. Ethanol crude extract was prepared from the aerial parts of the plant and investigated for antibacterial action against standard monoderm and diderm bacteria using the cup plate method. Free radical scavenging was investigated out by using the DPPH method. Cytotoxicity assay was performed against human breast cancer cell line MCF7 using the MTT assay. Bioactive compounds were identified using GC‐MS. The ethanolic extract of A. hispidum revealed antibacterial activity against all the tested bacteria. Also, the extract exhibited potent antioxidant activity at 0.5 mg/ml using DPPH (83% ± 00.09). The cytotoxicity against MCF7 revealed potent growth inhibition activity (IC50 75.8 µg/ml). GC‐MS analysis revealed the presence of ethyl α‐d‐glucopyranoside, hexadecanoic acid, stigmasterol, β‐sitosterol, undecanoic acid, phytol, alloaromadendrene oxide, 3‐cyclopentylpropionic acid, 2‐dimethylaminoethyl ester, and longifolenaldehyde in aerial parts of A. hispidum, all of which support antibacterial, antioxidant, and cytotoxic properties. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
237. AeroMix v1.0.1: a Python package for modeling aerosol optical properties and mixing states.
- Author
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Raj, Sam P., Sinha, Puna Ram, Srivastava, Rohit, Bikkina, Srinivas, and Subrahamanyam, Damu Bala
- Subjects
- *
ATMOSPHERIC aerosols , *TRANSMISSION electron microscopy , *CHEMICAL properties , *AEROSOLS , *HUMIDITY - Abstract
Assessing aerosol mixing states, which primarily depend on aerosol chemical compositions, is indispensable to estimate direct and indirect effects of aerosols. The limitations of the direct measurements of aerosol chemical composition and mixing states necessitate modeling approaches to infer the aerosol mixing states. The Optical Properties of Aerosols and Clouds (OPAC) model has been extensively utilized to construct optically equivalent aerosol chemical compositions from measured aerosol optical properties using Mie inversion. However, the representation of real atmospheric aerosol mixing scenarios in OPAC has perennially been challenged by the exclusive assumption of external mixing. A Python successor to the aerosol module of the OPAC model is developed, named AeroMix, with novel capabilities to (1) model externally and core–shell mixed aerosols, (2) simulate optical properties of aerosol mixtures constituted by any number of aerosol components, and (3) define aerosol composition and relative humidity in up to six vertical layers. Designed as a versatile open-source aerosol optical model framework, AeroMix is tailored for sophisticated inversion algorithms aimed at modeling aerosol mixing states and also their physical and chemical properties. AeroMix's performance is demonstrated by modeling the probable aerosol mixing states over Kanpur (urban) and the Bay of Bengal (marine) in south Asia. The modeled mixing states are consistent with independent measurements using a single-particle soot photometer (SP2) and transmission electron microscopy (TEM), substantiating the potential capability of AeroMix to model complex aerosol mixing scenarios involving multiple internally mixed components in diverse environments. This work contributes a valuable tool for modeling aerosol mixing states to assess their impact on cloud-nucleating properties and radiation budget. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
238. The Influence of Pore-Forming Diluents on Porous Structure, Thermal and Sorption Properties of the Divinylbenzene and Glycidyl Methacrylate Copolymers.
- Author
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Sobiesiak, Magdalena and Parcheta, Monika
- Subjects
- *
CHEMICAL properties , *GLYCIDYL methacrylate , *WATER purification , *METHYLENE blue , *BENZYL alcohol - Abstract
The aim of this work was the characterization of polymer microspheres obtained by the suspension polymerization of divinylbenzene (DVB) and glycidyl methacrylate (GMA), depending on the pore-forming diluents and molar ratio of monomers. The assessed properties included the chemical and porous structure, thermal stability, and sorption capacity of the obtained polymers towards methylene blue. The abovementioned characteristic was carried out for two series of copolymers with molar ratios of monomers of 1:2, 1:1 and 2:1, synthetized with toluene and a mixture of decanol and benzyl alcohol. The structure of the polymers was confirmed by FTIR and elemental analysis. The results of TGA demonstrated the main influence on thermal stability was the composition of polymers, whereas the impact of porogens was negligible. The SBET varied in the range of 12–534 m2g−1 for polymers obtained with toluene and 0–396 m2g−1 with the mixture of alcohols. Toluene enhanced the formation of micro- and mesopores, while the mixture of alcohols enhanced the creation of meso- and macropores. For the polymers prepared with toluene, their effectiveness in water purification decreases in the following order: DVB-GMA 2:1 > DVB-GMA 1:1 > DVB-GMA 1:2, according to the decreasing values of porous structure parameters. In the case of a series obtained with a mixture of alcohols, such correlation was not observed. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
239. Synthesis and Characterization of Novel Adsorbents Based on Functionalization of Graphene Oxide with Schiff Base and Reduced Schiff Base for Pesticide Removal.
- Author
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Taghiyeva, Narinj, Hasanova, Ulviyya, Millet, Maurice, Gardiennet, Carole, Gakhramanova, Zarema, Mirzayev, Mushfig H., Gahramanli, Lala, Pham-Huu, Cuong, Aliyeva, Solmaz, Aliyeva, Gunel, Rzayev, Fuad, Gasimov, Eldar, Boulogne, Corentin, and Akhundzada, Haji Vahid
- Subjects
- *
SCHIFF bases , *NUCLEAR magnetic resonance , *TRANSMISSION electron microscopy , *GRAPHENE oxide , *CHEMICAL properties - Abstract
Graphene oxide (GO) nanosheets were functionalized with Schiff base and reduced Schiff base. Covalent and non-covalent functionalized GO nanostructures have been tested for the removal of pesticides with different chemical structures and properties (e.g., Epoxiconazole, Dimethomorph, Cyprodinil, Chlorothalonil, Acetochlor, Trifluralin) from aqueous solutions. The structure and morphology characteristics of the prepared structures were analyzed using techniques such as solid-state nuclear magnetic resonance (SSNMR), Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Results of the experiments showed that, although the non-covalent functionalization did not affect the adsorption properties of GO much, the covalent functionalization increased the adsorption capacity of GO against the mentioned pesticides. [ABSTRACT FROM AUTHOR]
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- 2024
- Full Text
- View/download PDF
240. Multiple synthesis routes for atomically precise noble metal nanoclusters.
- Author
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He, Lizhong and Dong, Tingting
- Subjects
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GOLD clusters , *PRECIOUS metals , *CHEMICAL properties , *THIOLATES , *NANOSTRUCTURED materials - Abstract
Well-defined metal nanoclusters protected by thiolates, with sizes between nanocrystals and metal atoms, have attracted enormous attention due to their various structures, controllable compositions, intriguing physical and chemical properties, and potential applications. Atomically precise metal nanoclusters are a type of important nanomaterial that can provide an ideal platform to address some key challenges related to their applications. However, compared to the straightforward synthesis of larger nanoparticles, the preparation of ultra-small metal nanoclusters frequently encounters difficulties owing to the pursuit of monodispersity and atomic accuracy. Although a series of effective synthesis methods have been developed for metal nanoclusters with well-defined sizes, structures and compositions, rational design and successful preparation of atomically precise metal nanoclusters still face challenges that further hinder the enrichment of cluster libraries and the in-depth understanding of structure–property relationships. In this review, we summarize some recent advances in strategies for the synthesis of atomically precise metal nanoclusters, in particular, silver and gold nanoclusters as well as alloy nanoclusters, and emphasize the following synthesis methods including the Brust–Schiffrin method, ligand-exchange, galvanic/anti-galvanic reaction, etching, solid phase synthesis and intercluster reaction. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
241. Chemical and Thermal Characteristics of PEF-Pretreated Strawberries Dried by Various Methods.
- Author
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Matys, Aleksandra, Nowacka, Małgorzata, Witrowa-Rajchert, Dorota, and Wiktor, Artur
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THERMOPHYSICAL properties , *GLASS transition temperature , *CHEMICAL properties , *ELECTRIC fields , *OXIDANT status , *STRAWBERRIES - Abstract
By increasing the permeability of the cell membrane of the treated material, pulsed electric fields (PEF) enhance the internal transport of various chemical substances. Changing the distribution of these components can modify the chemical and thermal properties of the given material. This study aimed to analyze the impact of PEF (1 kV/cm; 1 and 4 kJ/kg) applied to strawberries prior to drying by various methods (convective, infrared-convective, microwave-convective, and vacuum) on the chemical and thermal properties of the obtained dried materials (sugars content, total phenolic content, and antioxidant capacity (ABTS and DPPH assays); thermal properties (TGA and DSC); and molecular composition (FTIR)). PEF could have induced and/or enhanced sucrose inversion because, compared to untreated samples, PEF-pretreated samples were characterized by a lower share of sucrose in the total sugar content but a higher share of glucose and fructose. Reduced exposure to oxygen and decreased drying temperature during vacuum drying led to obtaining dried strawberries with the highest content of antioxidant compounds, which are sensitive to these factors. All PEF-pretreated dried strawberries exhibited a lower glass transition temperature (Tg) than the untreated samples, which confirms the increased mobility of the system after the application of an electric field. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
242. Macrocycle-Based Supramolecular Drug Delivery Systems: A Concise Review.
- Author
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Yang, Yanrui, Li, Pengcheng, Feng, Haibo, Zeng, Rui, Li, Shanshan, and Zhang, Qixiong
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DRUG delivery systems , *MACROCYCLIC compounds , *CROWN ethers , *DRUG bioavailability , *CHEMICAL properties - Abstract
Efficient delivery of therapeutic agents to the lesion site or specific cells is an important way to achieve "toxicity reduction and efficacy enhancement". Macrocycles have always provided many novel ideas for drug or gene loading and delivery processes. Specifically, macrocycles represented by crown ethers, cyclodextrins, cucurbit[n]urils, calix[n]arenes, and pillar[n]arenes have unique properties, which are different cavity structures, good biocompatibility, and good stability. Benefited from these diverse properties, a variety of supramolecular drug delivery systems can be designed and constructed to effectively improve the physical and chemical properties of guest molecules as needed. This review provides an outlook on the current application status and main limitations of macrocycles in supramolecular drug delivery systems. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
243. Numerical Modeling of Anisotropic Particle Diffusion through a Cylindrical Channel.
- Author
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Cieśla, Michał, Dybiec, Bartłomiej, Krasowska, Monika, Siwy, Zuzanna, and Strzelewicz, Anna
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FICK'S laws of diffusion , *AMINO acid sequence , *WIENER processes , *BACTERIAL proteins , *CHEMICAL properties , *SURFACE charges - Abstract
The transport of molecules and particles through single pores is the basis of biological processes, including DNA and protein sequencing. As individual objects pass through a pore, they cause a transient change in the current that can be correlated with the object size, surface charge, and even chemical properties. The majority of experiments and modeling have been performed with spherical objects, while much less is known about the transport characteristics of aspherical particles, which would act as a model system, for example, for proteins and bacteria. The transport kinetics of aspherical objects is an especially important, yet understudied, problem in nanopore analytics. Here, using the Wiener process, we present a simplified model of the diffusion of rod-shaped particles through a cylindrical pore, and apply it to understand the translation and rotation of the particles as they pass through the pore. Specifically, we analyze the influence of the particles' geometrical characteristics on the effective diffusion type, the first passage time distribution, and the particles' orientation in the pore. Our model shows that thicker particles pass through the channel slower than thinner ones, while their lengths do not affect the passage time. We also demonstrate that both spherical and rod-shaped particles undergo normal diffusion, and the first passage time distribution follows an exponential asymptotics. The model provides guidance on how the shape of the particle can be modified to achieve an optimal passage time. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
244. Nicotinamide Riboside: What It Takes to Incorporate It into RNA.
- Author
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Wenzek, Felix, Biallas, Alexander, and Müller, Sabine
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CHEMICAL properties , *OLIGONUCLEOTIDE synthesis , *OXIDATION-reduction reaction , *CATALYTIC RNA , *MOIETIES (Chemistry) , *NICOTINAMIDE , *NAD (Coenzyme) - Abstract
Nicotinamide is an important functional compound and, in the form of nicotinamide adenine dinucleotide (NAD), is used as a co-factor by protein-based enzymes to catalyze redox reactions. In the context of the RNA world hypothesis, it is therefore reasonable to assume that ancestral ribozymes could have used co-factors such as NAD or its simpler analog nicotinamide riboside (NAR) to catalyze redox reactions. The only described example of such an engineered ribozyme uses a nicotinamide moiety bound to the ribozyme through non-covalent interactions. Covalent attachment of NAR to RNA could be advantageous, but the demonstration of such scenarios to date has suffered from the chemical instability of both NAR and its reduced form, NARH, making their use in oligonucleotide synthesis less straightforward. Here, we review the literature describing the chemical properties of the oxidized and reduced species of NAR, their synthesis, and previous attempts to incorporate either species into RNA. We discuss how to overcome the stability problem and succeed in generating RNA structures incorporating NAR. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
245. Scalability study on [133La]LaCl3 production with a focus on potential clinical applications.
- Author
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Brühlmann, Santiago Andrés, Walther, Martin, Blei, Magdalena Kerstin, Mamat, Constantin, Kopka, Klaus, Freudenberg, Robert, and Kreller, Martin
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CHEMICAL properties , *RADIOLABELING , *CLINICAL medicine , *RADIATION , *RADIOPHARMACEUTICALS - Abstract
Background: In recent years, targeted alpha therapy has gained importance in the clinics, and in particular, the alpha-emitter 225Ac plays a fundamental role in this clinical development. Nevertheless, depending on the chelating system no real diagnostic alternative has been established which shares similar chemical properties with this alpha-emitting radionuclide. In fact, the race to launch a diagnostic radionuclide to form a matched pair with 225Ac is still open, and 133La features attractive radiation properties to claim this place. However, in order to enable its translation into clinical use, upscaling of the production of this PET radionuclide is needed. Results: A study on optimal irradiation parameters, separation conditions and an exhaustive product characterization was carried out. In this framework, a proton irradiation of 2 h, 60 µA and 18.7 MeV produced 133La activities of up to 10.7 GBq at end of bombardment. In addition, the performance of four different chromatographic resins were tested and two optimized purification methods presented, taking approximately 20 min with a 133La recovery efficiencies of over 98%, decay corrected. High radionuclide purity and apparent molar activity was proved, of over 99.5% and 120 GBq/µmol, respectively, at end of purification. Furthermore, quantitative complexation of PSMA-617 and mcp-M-PSMA were obtained with molar activities up to 80 GBq/µmol. In addition, both 133La-radioconjugates offered high stability in serum, of over (98.5 ± 0.3)% and (99.20 ± 0.08)%, respectively, for up to 24 h. A first dosimetry estimation was also performed and it was calculated that an 133La application for imaging with between 350 and 750 MBq would only have an effective dose of 2.1–4.4 mSv, which is comparable to that of 18F and 68Ga based radiopharmaceuticals. Conclusions: In this article we present an overarching study on 133La production, from the radiation parameters optimization to a clinical dose estimation. Lanthanum-133 activities in the GBq range could be produced, formulated as [133La]LaCl3 with high quality regarding radiolabeling and radionuclide purity. We believe that increasing the 133La availability will further promote the development of radiopharmaceuticals based on macropa or other chelators suitable for 225Ac. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
246. Carbon Dioxide Capture and Conversion Using Metal–Organic Framework (MOF) Materials: A Comprehensive Review.
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Kong, Fanyi and Chen, Wenqian
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CARBON sequestration , *EFFECT of human beings on climate change , *CHEMICAL properties , *CLIMATE change , *INDUSTRIAL research - Abstract
The escalating threat of anthropogenic climate change has spurred an urgent quest for innovative CO2 capture and utilization (CCU) technologies. Metal–organic frameworks (MOFs) have emerged as prominent candidates in CO2 capture and conversion due to their large specific surface area, well-defined porous structure, and tunable chemical properties. This review unveils the latest advancements in MOF-based materials specifically designed for superior CO2 adsorption, precise separation, advanced photocatalytic and electrocatalytic CO2 reduction, progressive CO2 hydrogenation, and dual functionalities. We explore the strategies that enhance MOF efficiency and examine the challenges of and opportunities afforded by transitioning from laboratory research to industrial application. Looking ahead, this review offers a visionary perspective on harnessing MOFs for the sustainable capture and conversion of CO2. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
247. Imaging polymer interfaces at high resolution with electron microscopy: Perspective, challenges, and opportunities.
- Author
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Ribbe, Alexander E.
- Subjects
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HIGH resolution electron microscopy , *TRANSMISSION electron microscopy , *CHEMICAL properties , *HARD materials , *ORGANIC compounds - Abstract
Transmission electron microscopy (TEM) has evolved into a powerful characterization tool that allows visualization of materials with finer resolution than any other type of microscope in existence. While numerous areas of the physical and biologically sciences and engineering benefit tremendously from TEM and its analytical features, the highest resolution can only be achieved if a sample fulfills certain requirements, including an optimal thickness as well as a sufficiently long e‐beam stability. At a fundamental level, the physical and chemical properties of organic polymers are generally problematic in conjunction with TEM, as they experience damage from the electron beam more readily than their hard materials counterparts. However, progress in polymer characterization using TEM has evolved considerably and the polymer community stands to benefit greatly from continued growth going forward. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
248. Geometric deep learning for molecular property predictions with chemical accuracy across chemical space.
- Author
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Dobbelaere, Maarten R., Lengyel, István, Stevens, Christian V., and Van Geem, Kevin M.
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ARTIFICIAL intelligence , *CHEMICAL engineering , *CHEMICAL models , *CHEMICAL properties , *QUANTUM chemistry , *DEEP learning , *CHEMICAL processes - Abstract
Chemical engineers heavily rely on precise knowledge of physicochemical properties to model chemical processes. Despite the growing popularity of deep learning, it is only rarely applied for property prediction due to data scarcity and limited accuracy for compounds in industrially-relevant areas of the chemical space. Herein, we present a geometric deep learning framework for predicting gas- and liquid-phase properties based on novel quantum chemical datasets comprising 124,000 molecules. Our findings reveal that the necessity for quantum-chemical information in deep learning models varies significantly depending on the modeled physicochemical property. Specifically, our top-performing geometric model meets the most stringent criteria for "chemically accurate" thermochemistry predictions. We also show that by carefully selecting the appropriate model featurization and evaluating prediction uncertainties, the reliability of the predictions can be strongly enhanced. These insights represent a crucial step towards establishing deep learning as the standard property prediction workflow in both industry and academia. Scientific contribution We propose a flexible property prediction tool that can handle two-dimensional and three-dimensional molecular information. A thermochemistry prediction methodology that achieves high-level quantum chemistry accuracy for a broad application range is presented. Trained deep learning models and large novel molecular databases of real-world molecules are provided to offer a directly usable and fast property prediction solution to practitioners. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
249. Recent Advances in the Synthesis of Chiral Allenes via Asymmetric 1,4‐Difunctionalization of 1,3‐Enynes.
- Author
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Li, Sijia, Yuan, Kaiyao, Zhang, Guozhu, and Guo, Rui
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ALLENE , *TRANSITION metals , *CHEMICAL properties , *NATURAL products , *CATALYSIS - Abstract
Allenes represent a distinctive class of organic molecules characterized by their unique physical and chemical properties. Among them, chiral allenes play a significant role in modern chemistry. They not only serve as pivotal frameworks for natural products and drug molecules but also are essential building blocks in organic synthesis. Over the years, numerous remarkable and efficient methods have been developed for the synthesis of chiral allenes. Notably, the catalytic synthesis of chiral allenes using transition metals in conjunction with chiral ligands has garnered considerable attention. This review paper aims to provide an overview of recent advancements in the synthesis of chiral allenes through asymmetric 1,4‐difunctionalization of 1,3‐enynes, in which two distinct strategies including non‐radical and radical processes are highlighted. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
250. Optimization of submicron Ni/Au/Ge contacts to an AlGaAs/GaAs two-dimensional electron gas.
- Author
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Mann, Matthew, Nakamura, James, Liang, Shuang, Maiti, Tanmay, Diaz, Rosa, and Manfra, Michael J.
- Subjects
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TWO-dimensional electron gas , *SCANNING transmission electron microscopy , *ENERGY dispersive X-ray spectroscopy , *CHEMICAL properties , *TEMPERATURE measurements , *ELECTRON gas - Abstract
We report on fabrication and performance of sub-micrometer Ni/Au/Ge contacts to a two-dimensional electron gas in an AlGaAs/GaAs heterostructure. Utilizing scanning transmission electron microscopy, energy dispersive x-ray spectroscopy, and low temperature electrical measurements, we investigate the relationship between contact performance and the mechanical and chemical properties of the annealed metal stack. Contact geometry and crystallographic orientation significantly impact performance. Our results indicate that the spatial distribution of germanium in the annealed contact plays a central role in the creation of high transmission contacts. We characterize the transmission of our contacts at high magnetic fields in the quantum Hall regime. Our work establishes that contacts with an area of 0.5 μ m2 and resistance less than 400 Ω can be fabricated with high yield. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF
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