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We studied the impact of dopants Al, Ga and In atoms on the dacarbazine (DAC) drug delivery performance of a BC3 nanosheet (BCNS) using the density functionals τ-HCTHhyb, M06-2X and B3LYP. It was found that the pristine BCNS is not a good choice for this drug delivery. Doping of the Al, Ga and In atoms into the BCNS surface raised the energy of adsorption of DAC from −6.7 to −26.4, −27.8 and −32.1 kcal / mol, respectively. According to the analysis of the partial density of states, the dopant atoms considerably contributed to the generation of virtual orbitals of doped BCNS. This showed that the dopants are more suitable for nucleophilic attack than the B atoms. Finally, the adsorption performance and capacity of the DAC are increased by dopants, making the nanosheet more favourable for drug delivery. A drug release mechanism was introduced in cancerous tissues, showing substantial protonation of the DAC in cancerous cells with low pH, leading to the separation of DAC from the sheet surface. The reaction mechanism of DAC with the BCNS changed from covalent bonding in the natural environment to H-bonding in the acidic environment of the cancer tissues. [ABSTRACT FROM AUTHOR]

Purpose: The present investigation is devoted to providing two/three-dimensional (2D/3D) models for estimating the amount of thermoelastic damping (TED) in circular cross-sectional micro/nanorings by capturing the effects of size on thermal domain via dual-phase-lag (DPL) heat conduction model. Methods: To achieve the goal of the article, first of all, the equation of heat conduction derived in the framework of DPL model is solved. In this way, for 2D and 3D models of heat propagation, the temperature field in the ring is obtained in the form of infinite series. Next, by exploiting the relation of quality factor in entropy generation (EG) approach, a formulation including the two phase lag parameters of DPL model is extracted to anticipate TED value in small-sized rings with circular cross section. Results: By comparing the results of this investigation with those of studies in the literature that are based on simpler heat conduction models, a validation study is accomplished. An intensive numerical study is also performed to discern the influence of some of the most significant factors such as phase lag parameters of DPL model, vibration mode, the dimensions and ring material on TED. Conclusion: The findings reveal the noticeable effect of phase lag parameters of DPL model on the magnitude of TED in miniaturized circular cross-sectional rings, especially in smaller dimensions and higher vibration modes. [ABSTRACT FROM AUTHOR]

Electrode materials with appropriate mechanical, electronic and structural attributes are prerequisites for next generation renewable energy technology. An essential stage in development of batteries to achieve superior performance is selecting an appropriate anode material. In this research, application of B3S monolayer for anode materials has been investigated employing first-principles-based DFT. For B3S monolayer, as an anode material, it is anticipated to have high performance with a low sodium diffusion barrier (Ea < 0.45 eV), low open-circuit voltage (OCV∼0.12 V), and high storage capacity (1855 mA h g−1). In addition, metallicity of B3S monolayer has been maintained at the end of Na adsorption, which reveals a favorable battery operating cycle and electrical conductivity. Our findings elucidate that these outstanding attributes cause B3S monolayer to be an attractive option for anode materials in sodium-ion batteries (NIBs). [ABSTRACT FROM AUTHOR]

Liquid crystal materials are a suitable environment for the synthesis of nanostructures of uniform size and shape due to their order and yet mobility at the molecular level. Dense liquid crystal phases allow nanoparticles to self-assemble, resulting in larger organized nanostructures. Although both types of lyotropic liquid crystal and thermotropic liquid crystal have been used for the synthesis and self-assembly of nanoparticles, the use of lyotropic liquid crystal types is more in the synthesis of nanoparticles, while the use of thermotropic liquid crystal phases is mainly related to the self-assembly of nanoparticles. [ABSTRACT FROM AUTHOR]

Ionic liquids (ILs), defined as low-melting organic salts, are a novel class of compounds with unique properties and a combinatorially great chemical diversity. ILs are utilized as synthesis and dispersion media for nanoparticles as well as for surface functionalization. ILs are able to offer outstanding properties as media for the synthesis of nanoparticles. The low surface tension of many ILs leads to high nucleation rates and, in consequence, to small particles. The ILs themselves can act as an electronic as well as a steric stabilizer and depress particle growth. As highly structured liquids, ILs have a strong effect on the morphology of the particles formed. In this paper, the methods of modifying surfaces with ILs through covalent bonding, physical absorption, polymerization or sol–gel methods, metal nanoparticles in ionic liquids, and ionic liquids in catalysis, as well as the application of these modified surfaces in various fields of chemistry, have been investigated. [ABSTRACT FROM AUTHOR]

The formation of Ti3SiC2-Al2O3 composite by mechanical alloying and thermal treatment of TiO2, Si, Al, and graphite powders was investigated. The ball milling process was carried out for up to 40 h. To evaluate the formation mechanism of Ti3SiC2-Al2O3, both as-mixed and 40 h milled powder samples were annealed for 1 h at 1400 °C and 40 h milled sample was thermally treated by differential thermal analysis. Al3Ti and Al2O3 were only formed after 40 h of milling. The Ti3SiC2 MAX phase was formed after annealing 40 h milled powder at 1400 °C for 1 h. The results illustrated that the mechanism of Ti3SiC2 formation consisted of Al3Ti/Al2O3, TiC, and TiSi2 formation, the reaction among TiC and TiSi2 as well as Ti3SiC2 formation. The annealed 40 h milled powder was sintered by a spark plasma sintering process. The sintered sample was dense without any phase change and the nanoindentation result indicated a hardness of 9.52GPa with an elastic modulus of 316 GPa. [ABSTRACT FROM AUTHOR]

Energy need is predicted to increase by 47% in the next 30 years. Global warming resulting from the continuously increasing atmospheric Carbon dioxide concentration is becoming a serious and pressing issue that needs to be controlled. Carbon dioxide capture and storage/use (CCS/CCU) provide a promising route to mitigate the environmental consequences of Carbon dioxide emission from fossil fuel combustion. In recent years, hollow fiber membrane contactors are regarded as an advanced technique with several competitive advantages over conventional technologies such as easy scale-up, independent control of flow rates, more operational flexibility, absence of flooding and foaming as well as high interfacial area per unit volume. However, many factors such as the membrane material selection, proper choice of solvent, and membrane module design are critical to success. In this regard, this paper aims at covering all areas related to hollow fiber membranes, including membrane material, membrane modification, membrane surface modification, shape, solvent characterization, operating parameters and costs, hybrid process, hydrophilicity and hydrophobicity of the absorption materials in the membranes, Advantages and Disadvantages of Membrane Contact Technology, membrane lifetime, and energy consumption as well as commercially available systems. Current progress, future potential, and development of pilot-scale applications and thermal fluid of this strategy are also assessed carefully. Furthermore, pore wetting as the main technical challenge in membrane contactor industrial implementation for post- and pre-combustion Carbon dioxide capture processes is investigated in detail. [ABSTRACT FROM AUTHOR]

The graphene-based materials are promising for applications in supercapacitors and other energy storage devices due to the intriguing properties, i.e., highly tunable surface area, outstanding electrical conductivity, good chemical stability, and excellent mechanical behavior. This review summarizes recent development on graphene-based materials for supercapacitor electrodes, based on their macrostructural complexity, i.e., zero-dimensional (0D) (e.g., free-standing graphene dots and particles), one-dimensional (1D) (e.g., fiber-type and yarn-type structures), two-dimensional (2D) (e.g., graphenes and graphene-based nanocomposite films), and three-dimensional (3D) (e.g., graphene foam and hydrogel-based nanocomposites). There are extensive and on-going researches on the rationalization of their structures at varying scales and dimensions, development of effective and low-cost synthesis techniques, design and architecturing of graphene-based materials, as well as clarification of their electrochemical performance. There are several methods for producing graphene, each with its own advantages and disadvantages. Graphene-based materials have great potential to be employed in supercapacitors due to their unique two-dimensional structure and inherent physical properties like excellent electrical conductivity and large area. This text summarizes recent developments within the sector of supercapacitors, including double-layer capacitors and quasi-capacitors. The pros and cons of using them in supercapacitors are discussed. Compared to traditional electrodes, graphene-based materials show some new properties and mechanisms within the method of energy storage and release. During this paper, we briefly describe carbon structures, particularly graphene, and also the history of graphene discovery, and briefly describe the synthesis methods, properties, characterization methods, and applications of graphene. [ABSTRACT FROM AUTHOR]

A new Fe3O4/Mo-MOF (metal–organic framework) magnetic nano polymer was synthesized in one step and Ultrasound assisted. Fe3O4/Mo-MOF magnetic nano polymer was characterized by XRD, SEM, EDX mapping BET, VSM, and FT-IR. The results of the structure confirmation revealed that the ultrasonic method had created unique properties in the Fe3O4/Mo-MOF magnetic nano polymer, and its biological and catalytic applications were investigated. A new pyrano[2,3-d]pyrimidines derivative was synthesized using the catalytic activity of Fe3O4/Mo-MOF magnetic nano polymer in a three-component reaction involving malononitrile, aldehyde derivatives, and barbituric acid derivatives with Fe3O4/Mo-MOF magnetic nano polymer as a magnetic catalyst. In the antimicrobial activity of Fe3O4/Mo-MOF magnetic nano polymer: Antimicrobial properties on gram-positive, gram-negative, and fungal strains based on MIC, MBC, and MFC value. The results of catalytic and biological studies proved that nanoparticles have unique properties attributed to their structure and synthesis method. [ABSTRACT FROM AUTHOR]