Search

The present comment concerns some doubtful results included in the above papers. [ABSTRACT FROM AUTHOR]

Chemical looping ammonia generation is a promising, efficient, and environmentally friendly synthesis of ammonia by cycling N-absorption and N-desorption reactions. A portion of the generated NH 3 decomposes at the reaction temperature of the N-desorption reaction. In order to promote the N-desorption reaction and inhibit the decomposition of NH 3 , the effect of α-Al 2 O 3 loading on the N-desorption reaction was investigated in this paper by fixed-bed experiments. The mechanism was revealed using Density functional theory (DFT) calculations. The results showed that when the reaction temperature increased, the conversion of AlN and the yield of NH 3 increased, but the actual NH 3 conversion decreased. When the steam concentration increased, the conversion of AlN, the yield of NH 3, and the actual NH 3 conversion increased. The loading of α-Al 2 O 3 could facilitate the N-desorption reaction and inhibit the decomposition of NH 3. The 40 wt% α-Al 2 O 3 had the highest conversion of AlN. The 80 wt% α-Al 2 O 3 had the highest yield of NH 3. The actual efficiency of ammonia production at 1075 °C with 80 wt% load increased from 45.5% without load to 58.5%. The DFT calculations revealed the mechanism: α-Al 2 O 3 surface promotes the dissociation of H 2 O molecules to make more hydroxyl groups in the reaction system, which promotes the transfer of H+ and the N-desorption reaction. Meanwhile, the adsorption of NH 3 by the α-Al 2 O 3 surface protected NH 3 and inhibited its decomposition. [Display omitted] • The loading of α-Al 2 O 3 could promote the N-desorption reaction and inhibit the decomposition of NH 3. • The inhibition of NH 3 decomposition by α-Al 2 O 3 increased with increasing reaction temperature. • α-Al 2 O 3 promotes H 2 O dissociation and NH 3 adsorption thereby increasing the actual yield of NH 3. [ABSTRACT FROM AUTHOR]

Drug discovery is a long and costly process. Recent studies demonstrated how the introduction of an in-silico stage, named virtual screening, that suggests which molecule to test in-vitro, increases the drug discovery success probability. In the context of urgent computing, where it is important to find a therapeutic solution in a short time frame, the number of candidates that we can virtual screen is limited only by the available computation power. In this paper, we focus on LiGen, the virtual screening application of the EXSCALATE platform. In particular, we address two challenges of performing an extreme-scale virtual screening on a modern HPC system. The first one is posed by hardware heterogeneity, where GPUs of different vendors account for a large fraction of their performance. The second challenge concerns the operational difficulties of running the campaign since it requires significant effort and technical skills that are not common among domain experts. We show how hinging on SYCL and the LEXIS Platform, is the solution that the EXSCALATE Platform uses to address these challenges. [ABSTRACT FROM AUTHOR]

The poor activity of molybdenum disulfide (MoS 2) basal plane is the key scientific problem to limit efficient hydrogen production. In this paper, MoS 2 with single (V S -MoS 2) and double sulfur vacancy (V S, S -MoS 2) have been constructed and used for water gas shift reaction (WGSR). Results show that the adsorption energy of V S, S -MoS 2 for CO molecule is −1.43 eV, which is 28.6 times and 1.1 times than original MoS 2 and V S, S -MoS 2 , respectively. The energy barrier of the rate-determining step in the association mechanism of V S, S -MoS 2 is 1.78 eV, which is 21% lower than pristine MoS 2. S vacancies are active sites for CO and H 2 O adsorption. The delocalized electrons enrichment in S vacancies break the electron transfer barrier between the surface and molecules. Sulfur vacancies as medium make electrons continuously transferred to CO and H 2 O molecules. • Enriched delocalized electrons around vacancies can effectively activate CO and H 2 O. • S vacancies breaks electrons transfer barriers between surface and molecules. • The enriched delocalized electrons around S vacancies increase the number of active sites. • V S, S -MoS 2 for CO molecule is −1.43 eV, which is 28.6 times and 1.1 times than MoS 2 and V S, S -MoS 2. • V S,S -MoS 2 has strong electron transport ability, makes it have high catalytic activity. [ABSTRACT FROM AUTHOR]

• SEC methods are a useful tool for the evaluation of metal. • Fe(III)/LS forms high MW complexes. • Mn and Zn forms complexes with low MW LS. • The amount of metal complexed by LS depends on the MW distribution. • The amount of each metal complexed by LS is related to the HPSEC fingerprints. Lignosulfonates (LSs) are by-products from the paper industry used as biodegradable fertilizers. However, metal–LS ability to provide micronutrients to crops is related to the stability of the complex and the amount of metal complexed. This work evaluated these parameters using ultraviolet–visible (UV–Vis), Fourier-transform infrared (FTIR), and 13C-nuclear magnetic resonance (NMR), along with gel filtration chromatography (GFC) and high-performance size exclusion chromatography (HPSEC), for different spruce, eucalyptus, and pine LSs. GFC and HPSEC pointed out that the amount and type of complexed metal in the LS depends on the molecular weight, pH, and sulphite pulping processes. Both techniques indicated that the low molecular weight LS enriched with phenolic groups has the highest Fe(III) complexing capacity. Also, Fe(III)/LS showed the formation of high molecular weight compounds, whereas Zn(II)/LS and Mn(II)/LS complexes did not form aggregates. Metal–LS fractionation provided considerable information to identify LSs with potential fertilizer capacity and to assess the effectiveness of their complexes. [ABSTRACT FROM AUTHOR]

• The broad absorption spectrum of 1 is benefiting from its structural characteristic. • Powder 1 under the 660 nm laser irradiation has the best photo-thermal conversion. • Compound 1 in solution also shows photo-thermal conversion performance. • Compound 1 shows excellent photo-thermal synergistic degradation of methyl orange. • Compound 1 was stable and reusable after the tests of photo-thermal and degradation. Photodegradation of organic pollutants is an effective measure for environmental protection and economic development. In this paper, under solvothermal conditions, a stable three-dimensional (3D) supramolecular compound, namely, [Cu 2 (TAA) 4 (4,4′-bpy)] n (1) (HTAA = 2-thiopheneacetic acid, 4,4′-bpy = 4,4′-bipyridine) was obtained. The molecular structure of compound 1 was confirmed and characterized by using the single-crystal X-ray diffractometer along with other technical equipment. Due to the unique structure and good solid-state optical absorption of 1 , the photo-thermal conversion performance of powder 1 under 532 nm, 660 nm, and 808 nm laser irradiation was studied. Compound 1 shows the best photo-thermal conversion performance at 660 nm laser irradiation, and its equilibrium temperature is 100 °C. Meanwhile, the photodegradation experiment for treating methyl orange (MO) was carried out to evaluate the degradation ability of 1. The degradation rate of MO reaches 68 % under the 660 nm laser irradiation. The degradation rate at 25 °C only reaches 10 % and at 50 °C is 32 % in the absence of light, indicating that the photo-thermal synergistic catalysis effectively improves the degradation ability of 1 for MO. Furthermore, the stability of 1 can be proved by the recovery experiments after the photo-thermal test in solution and degradation test. A stable dipyridyl and thiophene-functionalized copper(II) compound [Cu 2 (TAA) 4 (4,4′-bpy)] n (1) shows the efficient photo-thermal conversion performance and photo-thermal synergistic degradation of methyl orange, which will become the potential photo-thermal conversion material and photo-thermal synergistic catalyst in the future. [Display omitted] [ABSTRACT FROM AUTHOR]

Given the outstanding selective catalytic and deoxygenation abilities of ZSM-5, it has a great potential to enrich aromatics in catalytic biomass pyrolysis to oil, while metal oxides as catalysts have the ability to reduce the molecular size of compounds, which can weaken the limitation of ZSM-5 to macromolecular intermediates. In this study, metal oxides and ZSM-5 were chosen as catalysts to further extend the advantages of selective catalysis. In this paper, microscopic and bench-scale experiments for the conversion of biomass to high-yield aromatics using ZSM-5 and metal oxide catalysts were systematically investigated. In a dual catalyst pyrolysis study involving ZSM-5 and metal oxides (CaO, MgO, NiO, MoO 3), PY-GC-MS, Tube Furnace experiments were used to evaluate various catalyst layouts. The influence of catalyst dose on three-phase product yields was examined in a bench-scale fixed bed reactor employing the optimal architecture and metal oxides. The findings revealed that the dual-catalyst arrangement was critical to improving bio-oil quality. The best yield (50.02 %) of monocyclic aromatic hydrocarbons (MAHs) was produced by combining Miscanthus with the metal oxides and then separating with ZSM-5. Among the four metal oxides, CaO had the greatest synergistic effect on MAHs and selectivity. The inclusion of CaO decreased the concentration of several oxygenated compounds, particularly the suppression of furans, phenols, and acids, which was extremely advantageous for improving bio-oil quality. The highest percentage of hydrocarbon production (64.61 %) in bio-oil was produced at a Miscanthus to CaO to ZSM-5 ratio of 1:2:4, however increasing catalyst dose reduces bio-oil yield (28.92 %). • Metal oxides will adhere to the outer surface of ZSM-5, leading to pore blockage. • CaO and ZSM-5 have the highest synergistic effect as catalysts together. • CaO inhibits the production of oxygenated compounds that can produce PAHs. • A proper increase in catalyst dose can balance the yield and quality of bio-oil. [ABSTRACT FROM AUTHOR]

[Display omitted] • Efficient synthesis of spirocyclic cyclopentapyridine compound 1 achieved. • Synthesis of intermediate ethyl 2-(2-chloro-6-methoxypyridin-3-yl)acetate 4 optimized. • Inexpensive and commercially available starting material used. Pyridine spirocycles play an important role in drug design and development. In this paper, a novel spirocyclic cyclopentapyridine compound was synthesized. Based on retrosynthesis analysis, commercially available 2-chloro-6-methoxypyridine was used as the starting material for the synthesis of the target molecule, accomplished through an eight-step reaction process. Particular emphasis was placed on the two most challenging steps: selective Negishi coupling and carbonyl reduction. [ABSTRACT FROM AUTHOR]

• The molecular weights of components in SESs and TESs are generally below 2000 amu. • As increasing TET, more PAHs are dissolved, so H/C of TESs also declines. • MN is more conducive to the dissolution of large aromatic ring structures. The direct coal liquefaction (DCL) process is accompanied by the dissolution of the soluble fractions during the preheating stage. These soluble fractions remain in the system after dissolution and involve subsequent high-temperature hydro-liquefaction process, and their effect and role on the distributions and properties of products cannot be ignored. In this paper, soxhlet extraction (SE) with tetrahydrofuran (THF) and pyridine (PY) and in-situ thermal extraction (TE) in tetralin (THN) and 1-methyl naphthalene (MN) at 260–360 °C of Hami lignite (HM) and Bulianta sub-bituminous coal (BLT) were carried out to obtain SE soluble fractions (SESs) and TE soluble fractions (TESs), respectively. The effects of temperature and solvent on extraction behaviors of two coals were investigated and the structure and property characteristics of SESs and TESs were compared. The results indicate that the extraction yields of HM are higher than that of BLT, and TE significantly enhances the extraction yields, reaching 41.06 % and 36.40 % at 360 °C with THN and MN for HM, respectively. The TE yields (TEYs) increase with the raising of TE temperature (TET). The high TEYs received at 360 °C may be ascribed to the partial pyrolysis reactions of weak covalent bonds like side chain and bridge bond breaking in two coals. The main body of HM and BLT is a macromolecular network structure that is crosslinked by chemical bonds, and some low molecular weight compounds that are bound through non-covalent bond interactions constitute the guest. The SESs and TESs are mainly composed of aliphatics with high H/C, low condensation degree aromatics and oxygen-containing compounds containing C=O and C-O, with low heteroatom content and almost all of the mineral matters in raw coals are transformed to residues. There are significant differences in structures between SESs and TESs. As increasing the TET, the content of monocyclic aromatics in TESs decreases, and more polycyclic aromatics are dissolved, so H/C also declines. The weight-average molecular weights and molecular weight size distribution of TESs measured by the GPC method are generally larger than those estimated by MALDI-TOF-MS, which is correlated to the association structure formed between TESs and solvent or in TESs. [ABSTRACT FROM AUTHOR]

The Kirchhoff index K f (G) of a graph G is the sum of resistance distances between all pairs of vertices in G. In this paper, we obtain exact analytical expressions of the expected values for the Kirchhoff indices of the random cyclooctatetraene and spiro chains with n octagons, respectively, which are graphs of a class of polycyclic hydrocarbons and unbranched multispiro molecules. We also discuss the average values for the Kirchhoff indices of the random cyclooctatetraene chains and the random spiro chains. [ABSTRACT FROM AUTHOR]

In this paper, the interactions between a H 2 O 2 molecule and anatase TiO 2 (101) (A-TiO 2) surface are studied by first-principle calculations. It is found that a H 2 O 2 molecular can adsorb or dissociate on A-TiO 2 (101) surface, in agreement with previous results. When a H 2 O 2 molecule dissociates, Ti-μ-peroxide configurations may form. It should be noticed that a more stable Ti-μ-peroxide configuration is found in this paper. More interestingly, an oxygen atom of this dissociated H 2 O 2 can enter into A-TiO 2 (101) lattice, i.e. , forming surface (O 2)o. The energy barriers for formations of new Ti-μ-peroxide and surface (O 2)o species are 0.30 and 1.28 eV, respectively, which explain previous experimental results that the formations of Ti-μ-peroxide and (O 2)o species are under lower and higher temperatures, respectively. The localized gap state of Ti-μ-peroxide disappears after the formation of surface (O 2)o, and thus the recombination probability of electron-hole pairs should be reduced for the O-rich A-TiO 2. These results can rationalize experimental results that the photocatalytic activity of A-TiO 2 sample can be changed by H 2 O 2 treating under different temperature. • A deep localized state appears for the OOH/H③ configuration, which is detrimental for the photocatalytic activity. [ABSTRACT FROM AUTHOR]

[Display omitted] • This paper critically reviews the current state of MOFs in separation. • It discusses advances and challenges of environmentally friendly MOFs in (bio)analysis applications. • The manuscript provides a perspective in separation processes involving MOFs. Herein, we present a comprehensive overview of recent advances in the field of microporous metal–organic frameworks (MOFs) with a focus on their application as eco-friendly tools for selective molecular separations in chemical analysis. The study delves into the possible challenges observed in the use of MOFs for separation processes and elucidates the outstanding advances in the area. Furthermore, the synthesis and modification processes essential for developing efficient MOFs for separation applications are discussed. Emphasizing the sustainable aspects of these materials, the manuscript highlights the high chemical and thermal stability, substantial porosity, and surface area of microporous MOFs. Furthermore, its good extraction efficiency and selectivity in analytical separations are explored in detail. By exploring the current state of the art in MOFs, this work aims to contribute with important insights into the application of these materials for selective separations in chemical analysis. The challenges and advances discussed here provide a comprehensive understanding of the potential and limitations associated with microporous MOFs in the context of sustainable separations. [ABSTRACT FROM AUTHOR]

[Display omitted] • A new Schiff base was prepared. • Four new Ni-Ni and Ni-Ln complexes were prepared. • The Schiff base the complexes have been characterized by single crystal X-ray diffraction. • The complexes have effective antimicrobial activities. Molecular nanoclusters comprising a heterometallic 3 d -4 f stoichiometry are an interesting class of compounds. In this paper, a chloro-containing Schiff base 4-chloro-2-(2-hydroxy-3-ethoxybenzylideneamino)phenol (H 2 L) was prepared by condensation reaction of 3-ethoxysalicylaldehyde with 2-amino-4-chlorophenol in methanol. The Schiff base is predisposed to chelate within a cluster core both 3 d and 4 f metal ions. Reaction of H 2 L with nickel salts afforded a tetranuclear NiII complex [Ni 4 L 4 (MeOH) 4 ] (1), while with nickel salts and lanthanide(III) nitrate three tetranuclear NiII-LnIII complexes [Ni 2 Eu 2 L 4 (NO 3) 2 (DMF) 2 ] (2), [Ni 2 Er 2 L 4 (NO 3) 2 (DMF) 2 ] (3), [Ni 2 Tb 2 L 4 (CH 3 COO) 2 (DMF) 2 ]·4DMF (4) were obtained. H 2 L and the complexes have been characterized by elemental analysis, IR, UV–Vis spectra. H 2 L has also been characterized by 1H and 13C NMR spectra. Molecular structures of the compounds have been determined by single crystal X-ray determination. In the complexes, the Schiff base ligands coordinate to the metal atoms via ether oxygen, imino nitrogen and two phenolate oxygen atoms. All the Ni atoms in the complexes are in octahedral coordination. The rare earth metal atoms are eight coordinated by the phenolate and ether oxygen of the Schiff base ligands, and anionic and solvent oxygen atoms, forming square antiprismatic coordination. The compounds were evaluated for their antibacterial activities on Bacillus subtilis , Staphylococcus aureus , Escherichia coli and Pseudomonas fluorescens , and antifungal activities on Candida albicans and Aspergillus niger , and gave interesting results. [ABSTRACT FROM AUTHOR]

Scorodites are commonly used for arsenic immobilization, and it is also the main component of arsenic bearing tailings. Alkali-activated geopolymers are commonly used to landfill arsenic-bearing minerals. However, there no previous studies have explored the interaction between geopolymer molecules and the surface of scorodite. In this paper, Si(OH) 4 as a monomer molecule of geopolymer, the mechanism of adsorption and 'ion exchange' between Si(OH) 4 molecule and the surface of scorodite during alkali-activation is studied. Results show that the Fe-terminated scorodite (010) surface has high stability. Si(OH) 4 are more easily adsorbed on the hollow site of an Fe-terminated scorodite (010) surface, which is described as chemisorption. Compared with Si(OH) 4 , NaOH is easier to adsorb on an Fe-terminated scorodite (010) surface. The co-adsorption of NaOH and Si(OH) 4 on the Fe-terminated scorodite (010) surface was studied, and also belongs to chemical adsorption. When the hydroxyl binds to the As atom, the adsorbed Si(OH) 4 is more likely to undergo an 'ion exchange' reaction with the surface, and the reaction is barrierless. The intermediate As(OH) 4 produced by the 'ion exchange' reaction can be deprotonated to form an arsenate molecule, which can occur spontaneously. This work reveals that the interaction mechanism of geopolymer molecules on surface of scorodite. [Display omitted] • The stability of different surfaces of scorodites was studied. • The adsorption of geopolymer Si(OH) 4 molecules and NaOH on the surface was studied, and the co-adsorption of the two was studied. • The replacement reaction between the surface adsorbed molecules and the surface atoms was studied. • The ion exchange reaction between the coating material and the scorodites was demonstrated. [ABSTRACT FROM AUTHOR]

The skin provides an attractive alternative to the conventional drug administration routes. Still, it comes with challenges as the upper layer of the skin, the stratum corneum (SC), provides an efficient barrier against permeation of most compounds. One way to overcome the skin barrier is to apply chemical permeation enhancers, which can modify the SC structure. In this paper, we investigated the molecular effect of three different types of glycols in SC: dipropylene glycol (diPG), propylene glycol (PG), and butylene glycol (BG). The aim is to understand how these molecules influence the molecular mobility and structure of the SC components, and to relate the molecular effects to the efficiency of these molecules as permeation enhancers. We used complementary experimental techniques, including natural abundance 13C NMR spectroscopy and wide-angle X-ray diffraction to characterize the molecular consequences of these compounds at different doses in SC at 97% RH humidity and 32 °C. In addition, we study the permeation enhancing effects of the same glycols in comparable conditions using Raman spectroscopy. Based on the results from NMR, we conclude that all three glycols cause increased mobility in SC lipids, and that the addition of glycols has an effect on the keratin filaments in similar manner as Natural Moisturizing Factor (NMF). The highest mobility of both lipids and amino acids can be reached with BG, which is followed by PG. It is also shown that one reaches an apparent saturation level for all three chemicals in SC, after which increased addition of the compound does not lead to further increase in the mobility of SC lipids or protein components. The examination with Raman mapping show that BG and PG give a significant permeation enhancement as compared to SC without any added glycol at corresponding conditions. Finally, we observe a non-monotonic response in permeation enhancement with respect to the concentration of glycols, where the highest concentration does not give the highest permeation. This is explained by the dehydration effects at highest glycol concentrations. In summary, we find a good correlation between the molecular effects of glycols on the SC lipid and protein mobility, and macroscopic permeation enhances of the same molecules. [Display omitted] • DiPG, PG, and BG cause increased mobility in the SC lipids. • PG and BG cause a strong increase in the mobility of keratin filaments. • A saturation level in SC can be reached for all three glycols. • Only BG and PG were found to give a clear permeation enhancement. • Non-monotonic response to the concentration of glycol in the formulation was observed. [ABSTRACT FROM AUTHOR]

The interaction of soliton molecules and a bright solitons: (a) density plot and (b) intensity plot. [Display omitted] • Analytical chirp-free and chirped fractional soliton solutions are obtained. • The form conditions of soliton molecules are given. • Interactions between special fractional solitons and soliton molecules are discussed. Fractional nonlinear models have been widely used in the research of nonlinear science. A fractional nonlinear Schrödinger equation with distributed coefficients is considered to describe the propagation of pi-second pulses in inhomogeneous fiber systems. However, soliton molecules based on the fractional nonlinear Schrödinger equation are hardly reported although many fractional soliton structures have been studied. This paper discusses the propagation and interaction between special fractional soliton and soliton molecules based on analytical solutions of a fractional nonlinear Schrödinger equation. Two analytical methods, including the variable-coefficient fractional mapping method and Hirota method with the modified Riemann–Liouville fractional derivative rule, are used to obtain analytical non-travelling wave solutions and multi-soliton approximate solutions. Analytical non-travelling wave solutions and multi-soliton approximate solutions are derived. The form conditions of soliton molecules are given, and the dynamical characteristics and interactions between special fractional solitons, multi-solitons and soliton molecules are discussed in the periodic inhomogeneous fiber and the exponential dispersion decreasing fiber. Analytical chirp-free and chirped non-traveling wave solutions and multi-soliton approximate solutions including soliton molecules are obtained. Based on these solutions, dynamical characteristics and interactions between special fractional solitons, multi-solitons and soliton molecules are discussed. These theoretical studies are of great help to understand the propagation of optical pulses in fibers. [ABSTRACT FROM AUTHOR]

Light aromatic hydrocarbons are an important by-product of the coal chemical industry. The structure and properties of low molecular compounds (LMCs) embedded in coal are different from those of coal macromolecular skeleton structure, they have important effects on the coal pyrolysis. In this paper, the roles of LMCs on the formation of light aromatics during coal pyrolysis are investigated. The results show that LMCs have little effect on the thermal weight loss behavior of the three coals, but they can influence the carbon structure distribution of coals. The main source of light aromatics from coal pyrolysis is derived from thermal cracking of the coal macromolecular framework. And also the LMCs will be pyrolyzed to generate light aromatics. The total amount of BTEXN from extracts of Shengli coal (SL), Pingshuo coal (PS) and Hexi coal (HX) pyrolysis was 15%, 91%, and 12% of that of raw coal. The alkylbenzenes, naphthalene series, and PAHs can be cracked to form light aromatics. The long chain and cyclic aliphatic compounds can not only provide hydrogen for the free radical fragment of aromatics but also generate light aromatics. And the content of these compounds in the extracts of PS is higher than that of the other two coals. Due to the complexity of the combination between LMCs and coal structure, the extracts are easier to generate light aromatics than LMCs embedded in coal during pyrolysis. Because the composition and content of low molecules in coal with different metamorphic degrees are different, the effects of LMCs on the pyrolysis of low rank coal are more obvious compared with high rank coal. • The roles of low molecular compounds on light aromatic's formation during coal pyrolysis were investigated. • Low molecular compounds will be pyrolyzed to generate light aromatics. • The effects of low molecular compounds on the pyrolysis of different rank coal are also different. • The low molecular compounds embedded in coal are easier to be cracked after extraction. [ABSTRACT FROM AUTHOR]

In this paper, we demonstrate the fabrication of gel beads composed of ionic liquid (IL) and polymer. The IL droplets are kept spherical during the deposition process by placement onto chromatography paper coated with fluoropolymer. The deposition process then occurs in two steps. In the first step, the monomer is absorbed into the IL droplet. In the second step, the initiator radicals are introduced. This sequential deposition process allows polymerization to primarily occur within the liquid droplet and therefore the beads are not attached to the underlying substrate and can be easily removed. [ABSTRACT FROM AUTHOR]

The presence of moisture accelerates the aging of oil-paper insulation systems and reduces the insulating performance. In this study, the molecular dynamics method was used to investigate the diffusion behavior of water molecules in palm oil and compared with the diffusion behavior of water molecules in mineral oil. The mineral oil-water mixture model and vegetable oil-water mixture model were established; then, molecular dynamics calculations were performed on the established models from 323 K to 363 K. The free volume, diffusion coefficient, number of hydrogen bonds and interaction energy were analyzed. The results showed that the diffusion of water molecules in the two oils was gradually increased with increasing temperature, but the diffusion capability of water molecules in mineral oil was about 1.5–2 times higher than that in palm oil. In addition, the effect of temperatures on water molecules diffusion was found to be greater in mineral oil. This occurs because hydrogen bonds can be formed between palm oil and water molecules, which enhances the binding energy between palm oil and water molecules; moreover, palm oil provides less free space for diffusion of water molecules compared with mineral oil. Thus limiting the diffusion of water molecules in palm oil. Furthermore, because palm oil has a strong adsorption capacity for water molecules, and the water solubility of palm oil is relatively large, therefore, it is beneficial to increase the breakdown voltage of palm oil. • The diffusion of water molecules in oil gradually increased with increasing temperature. • The hydrogen bonds enhanced the interaction energy between palm oil and water molecules. • The diffusion capacity of water molecules in palm oil is less than that in mineral oil. [ABSTRACT FROM AUTHOR]

The establishment of superlow friction in moist air is very important for the engineering application of hydrogenated diamond-like carbon (H-DLC) films. Nevertheless, water molecules in the surrounding atmosphere always result in the failure of the near-frictionless state. This work aims to explore the effects of water molecules in the environment and the material of the counterparts on the tribological performance of a composite structure prepared by depositing MoS 2 on a H-DLC film. The results indicated that the existence of water molecules in the atmosphere is beneficial for achieving stable superlubricity for the material system because it helps retain the in-situ formed MoS 2 transfer film on the counterpart. In the presence of water molecules, the wear interface was replaced by a robust and incommensurate MoS 2 tribolayer/H-DLC sliding interface, which was responsible for the superlow friction achieved in this work. The results also revealed that the ZrO 2 counterpart was capable of retaining the as-formed MoS 2 transfer film and establishing long-lasting superlow friction even in dry air. The mechanisms behind this phenomenon are also discussed in this paper. [ABSTRACT FROM AUTHOR]

The ratio R = σ (H 2) / σ (H) of single-electron capture cross sections of positively charged ions colliding with H and H 2 targets was investigated at ion energies E = 2 keV/amu–200 MeV/amu and ion charges q = 1 − 74 using the Brinkman–Kramers approximation with normalized capture probabilities. The dependence of the R ratio on the polar angle θ ρ between H 2 -molecule axis and the projectile-velocity direction was studied for angles 0 ∘ ≤ θ ρ ≤ 9 0 ∘ . It was shown that at certain angles θ ρ , the R ratio exhibits an oscillatory structure caused by interference of two waves scattered on two atomic centers of H 2 molecule. At scaled energies E ̃ = E (keV/amu) / q 4 / 7 ≈ 1 0 2 – 1 0 3 , the R ratios, obtained by averaging the corresponding σ (H 2) cross sections over all orientations of H 2 target, also show an oscillatory structure, the shape of which depends on the ion charge q. At higher energies E ̃ ≈ 1 0 3 − 1 0 5 , the R ratio calculated for charges q = 1 − 74 is nearly independent on q and is equal to R ≈ 2. 82 , while the Bragg's rule gives R = 2. In the present paper, the R ≈ 2. 82 value is explained by modeling a H 2 molecule as a He atom with ionization energy I = 15. 43 eV , equal to the binding energy of the H 2 molecule. Computed ratios are compared with available experimental data, semi-empirical formulae and other calculations. [ABSTRACT FROM AUTHOR]

In this paper, the Grammian solutions for the BKP equation are employed to investigate the inelastic interaction solutions between multiple-lump molecule and kink solitons. Various kinds of interaction solutions including 2-, 3-lump molecule and 1-, 2-, 3-kink solitons are obtained. The dynamical behaviors of these interaction solutions are analyzed by means of the numerical simulation. A general procedure is proposed to construct the inelastic interaction solutions between M -lump molecule and L -kink solitons. As the parameter increases, the structure of lump molecule is gradually destroyed, and the multiple lump waves will form a triangular structure. L lump waves are absorbed by the L -kink solitons after the interaction. The results are helpful for us to understand the complex inelastic interaction dynamics between the lump molecules and solitons. [ABSTRACT FROM AUTHOR]

The interactions between water and multiscale pores affect significantly most of the physical and chemical properties of cementitious materials such as cement mortar, paste, and concrete. In this paper, molecular mechanism of multilayer water adsorption and condensation in micropores of typical cementitious minerals, the dicalcium silicate (C 2 S) and calcium silicate hydrate (C-S-H), were investigated by molecular simulations. Classical adsorption isotherm models were examined for their applicability to describe the adsorption law in molecular scales. Besides, the Kelvin equation was modified to satisfy the description of condensation at the microscale. Calculation results show that the most commonly used Brunauer-Emmett-Teller (BET) model can only describe the isotherms within a limited range of low water vapor pressures. In comparison, the modified Brunauer-Emmett-Teller-Pickett (BETP) model can describe the adsorption of water molecular on the surface of C 2 S and C-S-H more precisely, due to considering the adsorption layers as finite at saturation pressure and the reduced escape probability of the outermost layer of adsorbed water molecules. As for the condensation of water molecules in C 2 S and C-S-H slits, the traditional Kelvin equation is not applicable. Therefore, a refined Kelvin equation was proposed to describe the relationship between pore size and the pressure required for condensation accurately by considering the critical pore size, adsorption thickness, and decay rate of adsorption potential energy. Further analysis suggests that C 2 S releases more first-layer adsorption heat and thus shows stronger adsorption of water molecules compared to C-S-H. • The water adsorption isotherms of C 2 S and C-S-H are calculated by GCMC simulations. • The applicability of adsorption isotherm models are examined for cement materials. • The Kelvin equation was refined to describe condensation of water in micropores. [ABSTRACT FROM AUTHOR]

Waxy oily sludge (WOS) from petrochemical enterprises has complex components and difficult treatment. Long-term large-scale stacking has seriously threatened human health and the ecological environment. In this paper, a new rapid and effective treatment method combining dispersion and biodegradation in a semi-fluid state was developed for the WOS. The degradation mechanism of the WOS in the bioreactor was preliminarily discussed. The component analysis results showed that the compounds with large molecular weight (M ≥ 282) in the WOS accounted for more than 50%. Among all microbial consortiums, the treatment effect of the consortium FF: NY3 = 9: 1 was the best for treating the crude oil in WOS, which was significantly different from that of a single strain (p < 0.05). Under the optimal nitrogen source NH 4 NO 3 and the concentration of rhamnolipid, the developed high-efficiency microbial consortium (FF: NY3 = 9:1) could remove 85% of the total hydrocarbon pollutants in the 20 L semi-fluid bioreactor within 9 days. The degradation characteristics of WOS components in the bioreactor showed that the developed consortium has good degradation ability for n-alkanes (about 90%), middle- (77.35%)/long-chain (72.66%) isomeric alkanes, alkenes (79.12%), alicyclic hydrocarbons (78.9%) and aromatic hydrocarbons (62.78%). The kinetic analysis results indicated that, in comparison, the middle-chain n-alkanes, middle-chain isomeric saturated alkanes, alkenes, and alicyclic hydrocarbons were most easily removed. The removal rates of long-chain n-alkanes, long-chain isomeric saturated alkanes, and aromatic hydrocarbons were relatively low. The biological toxicity test showed that the germination rate of wheat seeds in treated waxy sludge was Significantly higher than that in untreated waxy sludge (p < 0.01). These results suggest that the new method developed in this paper can treat refractory WOS quickly and effectively. This method lays the foundation for the pilot-scale treatment of the semi-fluid bioreactor. [Display omitted] • High molecular weight compounds accounted for more than 50% of the waxy oily sludge. • The developed consortium has strong adaptability for different carbon sources. • 85% of the hydrocarbon pollutants in the waxy oily sludge were removed within 9 days. • N-alkanes and other refractory components were removed rapidly and efficiently. • No significant difference in toxicity test between the treated and MSM-H 2 O group. [ABSTRACT FROM AUTHOR]

We consider the case where two different frequency optical solitons are incident in a single-mode dual core fiber with Kerr nonlinearity. In this situation, the propagation dynamics of the two optical solitons are controlled by a set of coupled nonlinear Schrödinger equations(CNLSE). In this paper, the one- and two-soliton solutions of the CNLSE are obtained by Horita's bilinear method, and the differences in constraints between one- and two-soliton solutions are discussed. Subsequently, when analyzing the characteristics of soliton transmission, it is found that the two-solitons will form the soliton molecules under certain conditions. This paper may have implications for the design of the stable mode-locked fiber laser and all-optical switches. [ABSTRACT FROM AUTHOR]

sH hydrate is a kind of hydrate that is consisted of only organic large molecule and water. Since each organic large molecule can bring five small cages that easily capture hydrogen molecules, sH hydrate is potential hydrogen storage material. In this paper, methylcyclohexane-hydrogen hydrate was used for hydrogen storage. Two different processes, the simultaneous formation and the induced formation, were studied by molecular dynamics simulation. The simultaneous formations of methylcyclohexane-hydrogen binary hydrate were simulated at 230 K & 110 MPa and the hydrogen storage capacity of binary hydrate was 1.08 wt%. The induced formation of methylcyclohexane-hydrogen binary hydrate was simulated at 240–260 K &20–110 MPa.The simulation results showed that hydrogen storage capacity of hydrate was mainly affected by temperature. The hydrogen storage capacity of hydrates was low (≤1.0 wt%) at 250–260 K even the pressure increased to 110 MPa. While the hydrogen storage capacity was greatly improved (≥1.6 wt%) at 240 K. At 250–260 K, hydrogen molecules only entered the cavities that were near the interface, which seems that 512 cages layers obstructed the hydrogen molecules. The results indicated that the induced hydrogen formation required milder conditions than the simultaneously hydrogen storage formation, and the hydrogen storage was higher. [Display omitted] • SH hydrate is a good hydrogen storage material with 2.034 wt% H 2 storage capacity. • Induced formation of hydrate is better for H 2 storage than simultaneous formation. • Reducing temperature is more effectively to H 2 storage than increasing pressure. • Under 240 K, hydrogen molecules could diffuse throughout hydrate bulk. [ABSTRACT FROM AUTHOR]

A benzoxazole-based smart molecule has been designed and developed for cascade detection of zinc and phosphate ions and its implication towards molecular logic circuit constructions has been demonstrated. [Display omitted] • A benzoxazole-based 'off-on-off' chemosensors has been employed to detect Zn2+ and PO 4 3− ions. • An INHIBIT logic circuit has been framed based on these chemical inputs and optical outputs. • A progressive logic circuit presenting "Write-Read-Erase-Read" has been constructed. • A security keypad lock has been created based on the reversibility of OPMP. • An OPMP staining paper strips-based test kit has been demonstrated. A benzoxazole-based fluorescent chemosensor (OPMP) has been designed, synthesized, and characterized by various analytical techniques. The as-prepared OPMP is employed for the cascade detection of Zn2+ and PO 4 3- ions, respectively, based on the 'off–on-off' photoluminescence mechanism in 30% (v/v) water-DMSO mixture. A significant fluorescence enhancement of OPMP at 495 nm is observed due to chelation-enhanced fluorescence upon binding with Zn2+ ions. A visual bluish-green color could be seen under 365 nm UV light irradiation, which is also well supported by the color chromaticity diagram. The fluorescence of the Zn2+chelated OPMP complex is quenched in the presence of PO 4 3- ions. The sensitivity of OPMP and Zn2+chelated OPMP complex towards detection of Zn2+ and PO 4 3- ions can be possible down to 38 nM and 48 nM, respectively. Such as dual ions detection system with outstanding reversibility and reproducibility led us to consider our OPMP as a feasible candidate for the construction of molecular logic circuits, molecular keypad locks, and set-reset memorized molecular devices. Further, an OPMP staining paper strips-based test kit has been fabricated and demonstrated for the sequential detection of Zn2+ and PO 4 3- ions, respectively. [ABSTRACT FROM AUTHOR]

Presented paper is a continuation of our studies on morin interaction with AOT (sodium bis(2-ethylhexyl) sulfosuccinate) reversed micelles solutions in two solvents: ethanol and n -decanol. Now we focused on morin influence on size and diffusion phenomena in the system morin/solvent/AOT/water. In this paper precise measurements of dynamic light scattering (DLS) of the effects of temperature, solvents (alcohols), water on the size and diffusion of AOT reversed micelles in the morin/AOT/alcohol/water system are reported. The concentrations of AOT were varied from 0.51 to 0.78 mol/L. Morin concentration in during auto-correlation function registration was not the same in each solvent because of its different solubility depending on the solvent. Water concentration in the studied systems was defined by R parameter according to relation: R = (H 2 O)/(AOT) and was equal 0 and 30 in ethanol, and 0 in n -decanol. DLS measurements were done at 298.15 and 308.15 K. DLS experiment involved on detection two relaxation modes (fast and slow) in the systems containing AOT reversed micelles, water, morin and solvents (ethanol and n -decanol). The DLS data clearly show the solvent influence as well as morin presence on AOT reversed micelles size and consequently their diffusion coefficients. Contrary to n -decanol strong competition between morin and ethanol molecules in AOT reversed micelles palisade layer has been found. It suggests that morin molecules replaced ethanol in AOT reversed micelles and locate in their palisade layer strongly increasing AOT reversed micelles size. Furthermore, it was found a sharp increase in correlation radii of slow modes of AOT reversed micelles containing morin molecules and their diffusion coefficients diminishing. [ABSTRACT FROM AUTHOR]

Application of the graphene-based composites in practice was hampered due to the lack of the controllable synthesis strategy. To solve the problem, we envisaged the organic nanodroplets as a nano-reaction environment to obtain the organic nanoframes by photo-polymerization, then to directly graphitize for the graphene-based materials. In such strategy, two-dimensional laminar matrix of graphene nanosheets (2DLM G) was obtained with millimeter-scale surface, which rendered the matrix high electron conductivity. Thanks to the confinement effect of the nanodroplets, the composited materials were homogeneously dispersed in the organic nanoframes. Then, the organic nanoframes converted directly to 2DLM G -based composites after calcination. In this paper, the transformation from organic nanoframes to 2DLM G has been revealed in detail by comprehensive analyses from SEM, XRD and XPS. To demonstrate the versatility of 2DLM G , the superiority in lithium ion battery has been indicated by the high specific capacity (565 mA h g−1), high cycling performance after 500 cycles and the 100% retention capacity in rate measurement. For the synthesis of the composites, Sn nanoparticles and γ-Fe 2 O 3 nanoparticles were distributed in 2DLM G without the aggregation with high loading. The proposed organic molecule confinement reaction strategy was expected to point out a promising direction for the preparation of graphene-based materials. Image 1 [ABSTRACT FROM AUTHOR]

Understanding and predicting the formation of polycyclic aromatic compounds (PACs) and their role in the formation of high molecular mass compounds is still an unresolved topic in combustion. PACs characteristics, such as chemical composition, size, and presence of side chains, play an important role not only in terms of environmental and health impact, but also when developing models that describe the formation of nanoparticles and soot. In this paper, we report on a detailed analysis of the reaction pathways describing the chemistry of furan-embedded PACs using ab initio G3-type electronic structure calculations leading to the formation of benzofuran and dibenzofuran from benzene and biphenyl. The 82 elementary reactions, identified in this work, contain unexplored pathways involving triplet oxygen atom and hydroxyl radical addition reactions. A protocol for improving the calculations of reaction energetics from ab initio compound methods is proposed, which consists of the thorough usage of IRCmax scheme to identify the transition state structure and an energy correction (~ 0.2 kcal/mol) to the empirical term in G3 formula for systems with open-shell singlet type of electronic configurations. Based on these ab initio calculations, temperature dependent reaction rate constants are calculated according to statistical theories, together with thermodynamics data. Branching ratio analysis based on steady-state approximation is carried out to illustrate the relative importance of the new pathways in an ethylene premixed flame. Results show that the newly discovered benzofuran formation pathways can play a relative important role when in presence of phenol or phenoxyl radicals at various locations in the flame. [ABSTRACT FROM AUTHOR]

• Monodispersed silver particles have shape aspect ratio of 1. • Combination of gelatin and hydrazine give the monodispersed silver particles. • Reaction conditions and the particle shape are discussed. The purpose of this paper is to give process for preparing monodispersed silver particles with round shape having aspect ratio of 1, because the shape is suitable for preparing silver grids with fine pattern size. We found that the combination of gelatin and hydrazine gave the monodispersed silver particles with the aspect ratio of 1. Presence of the high molecular compounds is crucial probably because they are adsorbed on the surface of growing silver particles and control the uniform crystal growth. In addition, the relationship between these reaction conditions and the particle shape are discussed in detail. [ABSTRACT FROM AUTHOR]

• Synthesized novel ferrocene cyclopalladated compounds for anticancer potential. • All compounds were characterized by ¹H, ¹³C NMR, ESI-MS, and elemental analysis techniques. • Molecular structures of compounds C1 and C3 determined by X-ray single-crystal diffraction. • In vitro tests showed these compounds outperformed cisplatin in inhibiting mouse melanoma cell proliferation. • Compound C2 exhibited 17-fold greater anticancer efficacy than cisplatin in YAC-1 cells. The biological potential of ferrocene cyclopalladated compounds as anticancer agents has garnered significant attention. However, the limited availability of these compounds due to their sparse synthesis constrains the broader exploration of their anticancer mechanisms. In this paper, we report the synthesis and comprehensive characterization of four novel ferrocene cyclopalladated compounds (C1, C2, C3 , and C4) employing ¹H, ¹³C NMR, ESI-MS, and elemental analysis techniques. The molecular structures of C1 and C3 were determined by X-ray single-crystal diffraction. Furthermore, when tested in vitro, these compounds exhibited superior inhibition of mouse melanoma cell (B16F10) proliferation compared to cisplatin. Notably, compound C2 displayed approximately 17-fold higher potency against mouse lymphoma cells (YAC-1) than cisplatin. This enhanced efficacy signifies the promising role of ferrocene cyclopalladated compounds in anticancer therapies. We synthesized and characterized four novel ferrocene cyclopalladated compounds C1, C2, C3 and C4 , demonstrating their superior antiproliferative activities against two cancer cell lines compared to cisplatin, advancing palladium and ferrocene-based anticancer drug research. [Display omitted] [ABSTRACT FROM AUTHOR]

We have developed a comprehensive numerical model for the transport and drying of solutions in thin porous media that consist of permeable fibers such as paper. We explicitly account for the gas-phase transport dynamics. Moreover, we introduce an empirical relation for the concentration- and molecular-weight dependence of the pore-fiber transport rate of the solutes. These two key elements enable us for the first time to realistically model two important phenomena relevant to inkjet printing technology. The first is the equivalent of the coffee-stain effect for dilute solutions in porous media. The second is the formation of solute rings for concentrated aqueous mixtures of compounds with a molecular weight significantly above that of water. Whereas the first is governed by spatially non-uniform solvent evaporation, the second case is dominated by solvent-mediated pore-fiber transport. We achieved a good qualitative agreement with the available experimental data. [Display omitted] [ABSTRACT FROM AUTHOR]

This paper presents a short outlook of the potentiality of neutron diffraction for the structural study of crystallo-solvates (molecular compounds) prepared from polymer and supramolecular with appropriate solvents. As neutrons interact only with the atom nucleus, neutronic contrast can be varied by using isotopes. The difference between the scattering lengths of hydrogen and deuterium is suitable in the case of polymers and/or supramolecular polymers that both contain a large number of hydrogen atoms, especially when it comes to studying the molecular compounds they form with solvents. By toying with the isotopic labelling of each species, one may access up to four different diffraction patterns, something not attainable by X-ray diffraction. Here, diffraction investigations of molecular compounds from poly ethylene oxide, syndiotactic polystyrene, and a supramolecular polymer prepared from a tri arylamine trisamide are presented. The complementary of neutron with X-rays is shown and discussed. [Display omitted] • Neutron diffraction of molecular compounds from polymers and supramolecular polymers. [ABSTRACT FROM AUTHOR]

Laccases are multi-copper oxidases and found in ligninolytic bacteria catalyzing the oxidation of both phenolic and non-phenolic compounds, however its application in lignin degradation suffers due to low oxidation rate, which have intensified the search for new laccases. In the present study, spore coat A protein (CotA) encoding gene having laccase like activity from Bacillus altitudinis SL7 (CotA-SL7) was cloned and expressed in Escherichia coli. The purified CotA-SL7 was active at wide range of temperature and pH with optimum activity at 55 °C and pH 5.0. The kinetic parameters of CotA-SL7 was determined with K m , V max , and k ca t values 0.4 mM, 2777 μmol/min/mg, and 5194 s−1, respectively. Molecular docking revealed the presence of Pro, Phe, Asp, Asn, His, and Ile residues at the active site taking part in the oxidation of ABTS. The purified CotA-SL7 reduced lignin contents by 31 % and changes in lignin structure were analyzed through fourier transformed infrared spectroscopy (FTIR), scanning electron microsscopy (SEM) and gas chromatography mass-spectrometry (GC-MS). The appearance of low molecular size compounds clearly indicates the cleavage of lignin polymer and opening of the benzene ring by purified CotA-SL7. Thus, high catalytic efficiency of CotA-SL7 makes it a suitable bio-catalyst for remediation of lignin contaminated wastewater from pulp and paper industries with clear insights into lignin degradation at molecular level. • The gene encoding CotA-laccase from Bacillus altitudinis strain SL7 was cloned, over-expressed, and functionally characterized. • CotA-SL7 showed significantly higher catalytic efficiency against ABTS compared to its literature counterparts. • Recombinant CotA-SL7 efficiently degraded lignin, and residues at R339, D383, T389, G241, A341 & H73 are involved in interaction with model substrate ABTS. [ABSTRACT FROM AUTHOR]

[Display omitted] • Adsorption of CrO 4 2- on bare CNS can be detected by optical absorption band 340 nm. • Adsorption of K 2 CrO 4 nanoparticles on CNS can be monitored by absorption at 430 nm. • Luminescence band at 630 nm can be used for monitoring of K 2 CrO 4 clusters on CNS. Search for efficient adsorbent materials for removal of hexavalent chromium compounds from environment is a topical technological problem. In this paper, the possibility of optical monitoring of the adsorption of chromium (VI) molecular compounds on the surface of carbon nanomaterials (CNM) is examined. Theoretical calculations of optical absorption spectra of CrO42- anions and molecular clusters of such anions with metals, n*K 2 CrO 4 (n = 1, 2, 4) and MIICrO 4 (MII = Zn, Cd, Pb) adsorbed on the surfaces of bare and doped carbon nanotubes and graphene are carried out by TD-DFT method. Results of calculations are compared with experimental data on optical transmission, diffuse reflection and photoluminescence of specially prepared samples containing chromate molecular compounds and particles adsorbed on CNM. It is shown that adsorption of CrO 4 2- anions by CNM can be detected by the appearance of characteristic bands in diffuse reflectance spectra in 310–380 nm region. Nanoparticles of K 2 CrO 4 crystal adsorbed on CNM reveal an additional luminescence band in 600–700 nm region, and it can be utilized in the monitoring of such adsorption. The effect of CNM surface on optical spectra of chromium (VI) molecular compounds is analyzed in terms of splitting of excited electronic states of quasi-tetrahedral CrO 4 2- anions. [ABSTRACT FROM AUTHOR]

• This review highlights the recent advances of nanomaterial-based matrices for matrix assisted laser desorption/ionization time of flight mass spectrometry (MALDI-TOF MS). • Then, it addresses the potential applications, advantages and disadvantages of various matrix. • Finally, it gives the perspectives on future exploration in nano-matrix. Matrix assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is a novel soft ionization bio-mass spectrometry technology emerging in the 1980s, which can realize rapid detection of non-volatile, highly polar, and thermally unstable macromolecules. However, the analysis of small molecular compounds has been a major problem for MALDI-TOF MS all the time. In the MALDI analysis process based on traditional matrices, large numbers of interference peaks in the low molecular weight area and "sweet spots" phenomenon are produced, so the detection method needs to be further optimized. The promotion of matrix means the improvement of MALDI performance. In recent years, many new nanomaterial-based matrices have been successfully applied to the analysis of small molecular compounds, which makes MALDI applicable to a wider range of detection and useful in more fields such as pharmacy and environmental science. In this paper, the newly developed MALDI matrix categories in recent years are reviewed initially. Meanwhile, the potential applications, advantages and disadvantages of various matrices are analyzed. Finally, the future development prospects of nanomaterial-based matrices are also prospected. [ABSTRACT FROM AUTHOR]

In this work, a paper-based perforated disposable biosensing device is proposed as an alternative method for aflatoxin M1 molecule detection. The demonstrated system is designed to achieve a quick and novel biosensing operation with low-cost materials using competitive assay method. For that purpose, the main fabrication material has opted as a 190 μ m thick filter paper. 50 μ m thick piezoresistive graphite paste is coated onto both sides of the paper-based cantilever beam with the aim of acquiring more sensitive magnetic nanoparticle weight sensing capability. Additionally, the structure has arrays of closely spaced perforations to augmented effective Young's modulus of the cantilever beam and further increase the system's sensitivity. An electrocoil positioned 1 mm below the sensor tip to apply an H ext and magnetically increase weight of the aflatoxin M1 with bovine serum albumin compound. An electronic read-out circuitry is implemented and integrated into the system. Average values of sensitivity and limit of detection (LoD) for each detection approach were calculated without blank subtraction and are shown with the standard error of the mean (SEM). LoD is calculated as 4.63 μ g AFM1 which corresponds to 0.20127 V/V after subtracting standard deviation from the average value. It is experimentally demonstrated that the proposed system can detect a minimum of 14 μ g of AFM1 molecules (0.14155 V/V). We magnetically amplified this tiny fragment of targeted molecules approximately 2731 times to 38.237 mg and made it detectable even with a disposable system. The sensitivity of the proposed system is 45.953 μ V/mg. Finally, the maximum detectable AFM1 weight is reported as 71 μ g. [Display omitted] • A disposable, low-cost, and portable biosensing system is proposed. • We offer novel magnetic amplification method which increases effective mass of magnetic nanoparticles by 2731 times. • Competitive assay technique is used to avoid multiple wet processes. • Hazardous level of AFM1 for human is sufficiently sensed with an easy and repeatable fabrication processes per device. [ABSTRACT FROM AUTHOR]

[Display omitted] • New radical General-Purpose Reactivity Indicators which are able to predict the reactivity of methyl radical addition reaction. • Use of Mulliken's electronegativity to predict the electrophilic or nucleophilic behavior of a molecule when it reacts with methyl radical. • The spectrum of reactivity of six different molecules susceptible to methyl radical is elucidated. The reactivity of six different unsaturated molecules undergoing methyl radical attack have been studied using thermodynamic and kinetic properties. Regioselectivity has been elucidated using the radical Fukui function and the brand new radical General-Purpose Reactivity Indicators (radical GPRI). We propose a straight-forward methodology that utilizes the electronegativity values of the reagents to assess which of the two radical GPRI equations is the appropriate one to predict the main product of methyl radical addition on each molecule. These results suggest that this new two-parameter chemical reactivity indicator is especially effective in elucidating the regioselectivity of unsaturated reactants under methyl radical attack when the radical Fukui function fails. [ABSTRACT FROM AUTHOR]

The effect of CO and NO adsorption on graphene (pristine, vacancy and doped) were investigated for structural and electronic properties. The sensitivity of palladium (Pd) doped graphene toward small gas molecules CO and NO have been investigated by using DFT calculation within Generalized Gradient Approximation (GGA) as implemented in DMol3 and CASTEP. The density of states, the most stable adsorption site and adsorption energy of these small gas molecules on vacancy graphene and Pd-doped vacancy graphene are thoroughly discussed. It is found that Pd doping significantly enhances the strength of interaction between adsorbed molecules and the modified substrates. The most stable adsorption site for CO and NO on all graphene sheets are identified and reported. The results present the potential of vacancy graphene and Pd-doped vacancy graphene for molecules sensor application. • The novelty of this paper is the doping of Pd on vacancy graphene surface could enhance the adsorption energy of CO and NO gas molecules. • Besides, most of the studies not using Pd on vacancy graphene to study its effect on small molecules. Unlabelled Image • The most stable adsorption site for CO and NO on Pd-G is bridge-site. • Pd-doping enhances the adsorption energy of CO and NO gas on vacancy graphene surface. • Adsorption of NO is greater than CO in the Pd-doped vacancy graphene. • Adsorption energy increases as the distance between graphene and gas decreased with Pd-doping. [ABSTRACT FROM AUTHOR]

Thermal extraction (TE) of low rank coal with low boiling point solvent is an important approach to obtain organic chemicals, but it remains a great deal of thermal extraction residue (TER) due to low extraction yield. In this paper, Xilinguole lignite (XL) and Shenfu sub-bituminous coal (SF) were extracted by toluene and toluene/methanol mixed solvents at 250–350 °C to obtain TERs. Then the obtained TERs were hydro-liquefied to investigate their hydro-liquefaction property under mild conditions. By combination with the structural characterizations of TER and its liquefied products, it was found that TE can separate small molecular compounds, and improve the hydro-liquefaction performance of TER. Rising TE temperature and adding appropriate methanol to toluene can increase the TE yield and the oil + gas (O + G) yield of TER hydro-liquefaction, especially for XL which containing abundant oxygen functional groups. The effects of heat-induced relaxation of non-covalent bonding associated structure and solvent-induced cleavage of covalent bonds on the TE and the hydro-liquefaction of TER were discussed. [ABSTRACT FROM AUTHOR]

In general, bromine and iodine do not produce atomic or ionic emission lines of sufficient intensity to permit their sensitive detection by laser-induced breakdown spectroscopy in air. This situation is mainly due to both their high excitation levels and the position of their strongest emission lines being either in the VUV or NIR range. However, these two elements recombine with alkali-earth elements Ca and Ba to form molecules with intense and characteristic molecular bands that emit in the visible range. Such molecular detection represents a complementary method for LIBS analytical detection of Br and I, which has not been used before. In this paper, we aim to show that these broad emission molecular bands may be useful for many analytical tasks, as these reactions also occur with other halogens, such as F and Cl. Unlabelled Image • We studied LIBS of halogens Br and I with alkali-earth elements Ca and Ba. • Emission and temporal behavior of CaBr, CaI, BaBr and BaI molecules were determined. • Sensitivity of Br and I detection by molecules and atoms was evaluated. [ABSTRACT FROM AUTHOR]

Abstract We recently reported 4-chloro-2-(2-chlorophenoxy)acetamido)benzoic acid (CBA) as the first potent inhibitor of TRPM4, a cation channel implicated in cardiac diseases and prostate cancer. Herein we report a structure-activity relationship (SAR) study of CBA resulting in two new potent analogs. To design and interpret our SAR we used interactive color-coded 3D-maps representing similarities between compounds calculated with MHFP6 (MinHash fingerprint up to six bonds), a new molecular fingerprint outperforming other fingerprints in benchmarking virtual screening studies. We further illustrate the general applicability of our method by visualizing the structural diversity of active compounds from benchmarking sets in relation to decoy molecules and to drugs. MHFP6 chemical space 3D-maps might be generally helpful in designing, interpreting and communicating the results of SAR studies. The modified WebMolCS is accessible at http://gdb.unibe.ch and the code is available at https://github.com/reymond-group/webMolCS for off-line use. Graphical abstract Image 1 Highlights • In this paper we show how to use interactive MHFP6 chemical space 3D-maps to design and understand SAR studies. • We exemplify our method with an SAR study reporting new TRPM4 inhibitors. • The WebMolCS tool used to create 3D-maps is freely accessible at http://gdb.unibe.ch. • The code for WebMolCS is available for download at https://github.com/reymond-group/webMolCS. [ABSTRACT FROM AUTHOR]

Abstract This paper retrieves optical solitons in birefringent fibers having non-local nonlinearity in presence of four-wave mixing. Phase-matching conditions have been implemented to display these solitons. Bright, dark and singular soliton solutions are revealed. [ABSTRACT FROM AUTHOR]

Graphical abstract Abstract The application of biochar (BC) in various fields of engineering, agriculture and environmental protection demands the task-specific adjustment of the surface characteristics of the carbon material. Polar moieties are those elements which distinguish BC from regular carbon black. The knowledge of polar moieties on the surface of the BC is crucial for its application for polar pollutants removal and resistance of nutrients. In this paper several techniques were applied for the verification of polar moieties of crop-derived biochars (both straw and grain) by several techniques (SBET, FTIR, SEM, EDS, pH PZC , elemental analysis). The characterization was also made for washed BCs. It was found that this carbon material is rich in polar moieties, mostly hydroxyl groups and oxides, the latter being washed away together with salts. The high oxygen content decreased after washing (>15%). The values of pH ZPC do not differ between the tested BCs, were in the range of 2.2 to 2.0, and were not changed after the washing of BCs. Thanks to the SBET isotherm analysis, irreversible changes in the material structure by water adsorption were proven. The oxygen content in the surface of BCs can be changed after a very brief time of exposition to natural water or soil with no change in the surface charge. Still, the biochar derived from cereals is a useful material for application in environmental protection purposes. [ABSTRACT FROM AUTHOR]

Herein, two small-molecule fluorescent dyes, 2-(4-(diethylamino)-2-((4-(4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)oxy)benzylidene)malononitrile (BASM) and ethyl-2-cyano-3-(4-(diethylamino)-2-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)oxy)phenyl)acrylate (BASE) with aggregation-induced emission characteristics are facilely synthesized and they were applied for the sensitive and selective detection of hypochlorous acid (HClO). For these novel AIE molecules, intricate structure and enormous π -conjugation system are no longer necessary. Due to the enhanced effect of intramolecular charge transfer and restricted intramolecular rotation, BASM and BASE displayed reinforced and long-wavelength emission in solid states and aggregated states. Moreover, the BASM has been rationally designed as a fluorescent probe of HClO based on the selective reaction between the BASM and HClO which generates a fluorescence efficient cyano iminocoumarin. The BASM displays a wide linear range for HClO from 0.5 to 10 μM and the limit of detection is as low as 6.46 nM. Intriguingly, excess amount (10–50 μM) of HClO causes fluorescence quenching due to a unique oxidation process, also explains the sensitivity and selectivity of BASM towards HClO. Furthermore, probe BASM is successfully employed for several practical applications such as detection of HClO in actual samples, fabrication of paper-based sensors, and fluorescence imaging in living bacteria. [Display omitted] • AIE fluorescent dyes BASM and BASE are synthesized with long-wavelength emission. • These molecules have simple structures and tunable optical properties. • Probe BASM shows good selectivity and sensitivity for HClO detection. • Paper-based sensors are fabricated for on-site visual detection of HClO. • Probe BASM was employed for imaging of exogenous HClO in living bacteria. [ABSTRACT FROM AUTHOR]

• This article reviews recent work on chirality-induced spin selectivity (CISS), which has been extensively studied over the last two decades. • While current-induced spin polarization in chiral molecules is widely accepted as the fundamental principle of the CISS, only a few studies on bias-current-free CISS have been reported. • The possible mechanism of bias-current-free CISS, i.e. thermally driven broken-time-reversal symmetry of chiral molecules at the interface is discussed. Chirality-induced spin selectivity (CISS) has been extensively studied over the past two decades. While current-induced spin polarization in chiral molecules is widely recognized as the fundamental principle of the CISS, only a few studies have been reported on bias-current-free CISS, where there is no bias electric current in chiral molecules. Recent studies on the chirality-induced exchange bias and current-in-plane magnetoresistance (CIP-MR) effects using chiral molecule/ferromagnet bilayer systems indicate that chiral molecules at the interface possess thermally driven broken-time-reversal symmetry, which induces bias-current-free CISS, i.e. a spontaneous effective magnetic field in the system. In this paper, we briefly review CISS-related phenomena in terms of the symmetry and discuss the mechanism of bias-current-free CISS. We also discuss the possibility of the linear magnetoelectric effect of chiral molecules, which arises from the spin polarization at the edges of molecules with metallic contacts, and its potential impact on the observed CISS phenomena. [ABSTRACT FROM AUTHOR]

[Display omitted] • This study theoretically the adsorption of CH 3 Cl, CH 3 F, O 2 , and N 2 onto BeO nanocluster. • BeONC may serve as an Φ-type detector of CH 3 Cl in the mixture of the aforementioned gases. • The recovery time (the time during which BeONC desorbed CH 3 Cl) was obtained to be 16.1 s. This paper implemented density functional theory (DFT) analysis to examine the adsorption of CH 3 Cl (chloromethane) CH 3 F (fluoromethane), O 2 , and N 2 onto BeO nanocluster (BeONCs). The interactions of CH 3 F, O 2 , and N 2 with BeONC were found to be poor. Hence, BeONCs could not be used for the detection of CH 3 F, O 2 , and N 2. However, CH 3 Cl significantly raised the reactivity and sensitivity of sheets. The adsorption of CH 3 Cl diminished the HOMO-LUMO gap of the nanotube by nearly 38.6% (from 7.01 to 4.28 eV). This substantially enhanced electrical conductivity. Thus, a large conductivity variation could be transformed into electronic signals. This implies that BeONC can be a promising detector of CH 3 Cl. Furthermore, the BeONC work function underwent a large decrease during the adsorption. Hence, it can be said that BeONC may serve as an Φ-type detector of CH 3 Cl in the mixture of the aforementioned gases. The BeONC desorption recovery time was obtained to be short (16.1 s). [ABSTRACT FROM AUTHOR]