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Drought stress is an important factor that severely affects crop yield and quality. Autophagy has a crucial role in the responses to abiotic stresses. In this study, we explore TaNBR1 in response to drought stress. Expression of the TaNBR1 gene was strongly induced by NaCl, PEG, and abscisic acid treatments. The TaNBR1 protein is localized in the Golgi apparatus and autophagosome. Transgenic Arabidopsis plants overexpressing TaNBR1 exhibited reduced drought tolerance. When subjected to drought stress, compared to the wild-type (WT) lines, the transgenic overexpressing TaNBR1 plants had a lower seed germination rate, relative water content, proline content, and reduced accumulation of antioxidant enzymes, i.e., superoxide dismutase, peroxidase, and catalase, as well as higher chlorophyll losses, malondialdehyde contents, and water loss. The transgenic plants overexpressing TaNBR1 produced much shorter roots in response to mannitol stress, in comparison to the WT plants, and they exhibited greater sensitivity to abscisic acid treatment. The expression levels of the genes related to stress in the transgenic plants were affected in response to drought stress. Our results indicate that TaNBR1 negatively regulates drought stress responses by affecting the expression of stress-related genes in Arabidopsis. [ABSTRACT FROM AUTHOR]

Salt stress is an abiotic stress factor that limits high yields, and thus identifying salt tolerance genes is very important for improving the tolerance of salt in wheat. In this study we identified 274 TaRING-H2 family members and analyzed their gene positions, gene structures, conserved structural domains, promoter cis-acting elements and covariance relationships. And we investigated TaRING-H2-120 (TaSDIR1) in salt stress. Transgenic lines exhibited higher salt tolerance in the germination and seedling stages. Compared with the wild type, overexpression of TaSDIR1 upregulated the expression of genes encoding enzymes related to the control of reactive oxygen species (ROS), thereby reducing the accumulation of ROS, as well as increased the expression of ion transport-related genes to limit the inward flow of Na+ in vivo and maintain a higher K+/Na+ ratio. The expression levels of these genes were opposite in lines where TaSDIR1 was silenced by BSMV-VIGS, and the silenced wheat exhibited higher salt sensitivity. Arabidopsis mutants and heterologous TaSDIR1 overexpressing lines had similar salt stress tolerance phenotypes. We also demonstrated that TaSDIR1 interacted with TaSDIR1P2 in vivo and in vitro. A sequence of 80–100 amino acids in TaSDIR1P2 encoded a coiled coil domain that was important for the activity of E3 ubiquitin ligase, and it was also the core region for the interaction between TaSDIR1 and TaSDIR1P2. Overall, our results suggest that TaSDIR1 positively regulates salt stress tolerance in wheat. [ABSTRACT FROM AUTHOR]

The discovery and identification of gene families by using wide-genome and public databases is an effective way to gain initial insight into gene function, which also is one of the current hot spots of research. Chlorophyll ab-binding proteins (LHC) are important for photosynthesis and widely involved in plant adversity stress. However, the study in wheat has not been reported. In this study, we identified 127 TaLHC members from common wheat which were unevenly distributed on all chromosomes except 3B and 3D. All members divided into three subfamilies, LHC a, LHC b and the LHC t which was only discovered in wheat. All of them had maximum expression in leaves and contained multiple light-responsive cis-acting element, which were evidence of the extensive involvement of LHC families in photosynthesis. In addition, we also analyzed their collinear relationship, targeting relationship with miRNA and their responses under different stresses. Based on these analyses, it was found that TaLHC86 was an excellent candidate gene for stress resistance. The full-length ORF of TaLHC86 was 792 bp and was localized on the chloroplasts. The salt tolerance of wheat was reduced when BSMV-VIGS silenced TaLHC86 , and the photosynthetic rate and electron transport were also seriously affected. This study made a comprehensive analysis of the TaLHC family and found that TaLHC86 was a good gene for salt tolerance. [ABSTRACT FROM AUTHOR]

The discovery and identification of gene families by using wide-genome and public databases is an effective way to gain initial insight into gene function, which also is one of the current hot spots of research. Chlorophyll ab-binding proteins (LHC) are important for photosynthesis and widely involved in plant adversity stress. However, the study in wheat has not been reported. In this study, we identified 127 TaLHC members from common wheat which were unevenly distributed on all chromosomes except 3B and 3D. All members divided into three subfamilies, LHC a, LHC b and the LHC t which was only discovered in wheat. All of them had maximum expression in leaves and contained multiple light-responsive cis-acting element, which were evidence of the extensive involvement of LHC families in photosynthesis. In addition, we also analyzed their collinear relationship, targeting relationship with miRNA and their responses under different stresses. Based on these analyses, it was found that TaLHC86 was an excellent candidate gene for stress resistance. The full-length ORF of TaLHC86 was 792 bp and was localized on the chloroplasts. The salt tolerance of wheat was reduced when BSMV-VIGS silenced TaLHC86 , and the photosynthetic rate and electron transport were also seriously affected. This study made a comprehensive analysis of the TaLHC family and found that TaLHC86 was a good gene for salt tolerance. [ABSTRACT FROM AUTHOR]

Abstract: The nanostructured ZnS of cubic nanocorals and open-benzene ring has been synthesized by the biomolecule-assisted method in mixture of supercritical carbon dioxide and water as reaction medium at 150°C and 28MPa. X-ray diffraction, scanning electron microscopy, transmission electron microscopy, photoluminescence spectrum of sample were characterized. The sodium tripoly phosphate and CO2 as well as high-pressure condition might be the key factors for formation of the particular morphologies and nanostructures of ZnS. This synthesis method could be employed for preparation of other semiconductor nanomaterials. [Copyright &y& Elsevier]

Abstract: Herein we report a new and simple method that has been developed to prepare smart polymeric microgels consisting of temperature-sensitive cores with pH-sensitive shells. The microgels were obtained directly from one step seed polymerization of N-isopropylacrylamide and N,N-methylenebisacrylamide from water-soluble biopolymers containing carboxymethyl groups in supercritical carbon dioxide. The effect of initial concentration of initiator, crosslinker, and carboxymethyl starch (CMS) dose as well as reaction pressures on the yield and morphology of the resulting polymer were investigated. CMS and crosslinker worked effectively as surfactant to some extent. PNIPAM/CMS particles with diameters in 100nm and narrow particle size distribution were produced in supercritical carbon dioxide, in high yield and in short reaction times. [Copyright &y& Elsevier]

Cobalt dicarboxylate bipyridine complexes bearing low redox potential and low permeability were designed and synthesized for high-voltage and cycling-stable neutral AORFBs. [Display omitted] [ABSTRACT FROM AUTHOR]

A modified thermal states quantum cryptography is proposed by adding the noise at Bob's side and the impact of finite‐size effects focused on by performing the channel estimation. An optimal noise which can maximize the key rate is demonstrated to exist and, by using numeric simulations, is shown to vary with the transmission distance. Adding the optimal noise can enhance the effectiveness of the thermal states quantum cryptography protocol under noisy and lossy channel in terms of secret key rate, the maximum transmission distance and the tolerable channel noise. Although finite‐size effects deteriorate the performance of thermal quantum cryptography, this approach can compensate the impact of this degradation, and even make the performance of the modified protocol in the finite‐size regime better than that of the original protocol in the ideal asymptotic regime. [ABSTRACT FROM AUTHOR]

Summary: Drought is a deleterious abiotic stress factor that constrains crop growth and development. Post‐translational modification of proteins mediated by the ubiquitin–proteasome system is an effective strategy for directing plant responses to stress, but the regulatory mechanisms in wheat remain unclear. In this study, we showed that TaSDIR1‐4A is a positive modulator of the drought response. Overexpression of TaSDIR1‐4A increased the hypersensitivity of stomata, root length and endogenous abscisic acid (ABA) content under drought conditions. TaSDIR1‐4A encodes a C3H2C3‐type RING finger protein with E3 ligase activity. Amino acid mutation in its conserved domain led to loss of activity and altered the subcellular localization. The membrane‐bound transcription factor TaWRKY29 was identified by yeast two‐hybrid screening, and it was confirmed as interacting with TaSDIR1‐4A both in vivo and in vitro. TaSDIR1‐4A mediated the polyubiquitination and proteolysis of the C‐terminal amino acid of TaWRKY29, and its translocation from the plasma membrane to the nucleus. Activated TaWRKY29 bound to the TaABI5 promoter to stimulate its expression, thereby positively regulating the ABA signalling pathway and drought response. Our findings demonstrate the positive role of TaSDIR1‐4A in drought tolerance and provide new insights into the involvement of UPS in the wheat stress response. [ABSTRACT FROM AUTHOR]

The corrosion behavior of 316 stainless steel (316 SS) in NaCl–KCl–FeCl3 molten salt and vapor was studied at 300°C for 150, 300, and 500 h in Ar. The weight change, the micromorphology, element distribution, and crystal structure of the 316 SS alloy were analyzed by scanning electron microscopy, energy‐dispersive spectroscopy, and X‐ray diffraction. 316 SS alloys suffered from weight loss, significant visible corrosion shedding, and corrosion holes. The corrosion holes and corrosion shedding block of the 316 SS alloys become more and more serious with the increase in corrosion time. The corrosion depth of the corroded 316 SS alloys in NaCl–KCl–FeCl3 molten salt and vapor for 500 h can even reach up to 20.0 and 14.0 μm, respectively. 316 SS alloys in NaCl–KCl–FeCl3 molten salts underwent a more serious corrosion attack than that in the NaCl–KCl–FeCl3 vapor at 300°C due to the strong oxidizing compound FeCl3 in the molten salt. It not only offers a new insight into the corrosion behavior of 316 SS alloys in the chloride salts and corresponding vapor but also enriches the corrosion databases of the chloride salts. [ABSTRACT FROM AUTHOR]

Ethylene has an important role in regulating plant growth and development as well as responding to adversity stresses. The 1-aminocyclopropane-1-carboxylate synthase (ACS) is the rate-limiting enzyme for ethylene biosynthesis. However, the role of the ACS gene family in wheat has not been examined. In this study, we identified 12 ACS members in wheat. According to their position on the chromosome, we named them TaACS1-TaACS12, which were divided into four subfamilies, and members of the same subfamilies had similar gene structures and protein-conserved motifs. Evolutionary analysis showed that fragment replication was the main reason for the expansion of the TaACS gene family. The spatiotemporal expression specificity showed that most of the members had the highest expression in roots, and all ACS genes contained W box elements that were related to root development, which suggested that the ACS gene family might play an important role in root development. The results of the gene expression profile analysis under stress showed that ACS members could respond to a variety of stresses. Protein interaction prediction showed that there were four types of proteins that could interact with TaACS. We also obtained the targeting relationship between TaACS family members and miRNA. These results provided valuable information for determining the function of the wheat ACS gene, especially under stress. [ABSTRACT FROM AUTHOR]

The corrosion behaviours of Ni-Mo-Cr alloy and 316 stainless steel samples after immersing in NaCl-KCl-AlCl3 salt at 400.0°C for 168 h were investigated. The surface of Ni-Mo-Cr alloy basically kept its pre-corrosion morphology, with only a few corrosion pits. While NaCl-KCl-AlCl3 salt had stronger corrosivity to 316SS. After corrosion, the grain boundary of the surface of 316SS alloy was clearly visible, and the Fe and Cr atoms on the surface of 316SS were selectively corroded, leaving a Ni- rich layer of about 6.5 µm on the outmost surface of 316SS. At the temperature of 400.0°C, the corrosion resistance of Ni-Mo-Cr alloy to molten NaCl-KCl-AlCl3 salt was better than that of 316SS. [ABSTRACT FROM AUTHOR]

The effectiveness of methyl phenyl carbonate and diphenyl carbonate as electrolyte additives either singly or in combination with methylene methyl disulfonate and tris(-trimethyl-silyl)-phosphite has been systematically investigated in LiNi 0.8 Mn 0.1 Co 0.1 O 2 /graphite pouch cells. Experiments conducted included ultrahigh precision coulometry, electrochemical impedance spectroscopy, automated storage, gas evolution measurements as well as long-term cycling. The results showed that adding methyl phenyl or diphenyl carbonate increases the coulombic efficiency, reduces charge end-point capacity slippage rate, decreases the self-discharge rate during storage and improves the capacity retention during long-term cycling compared to cells with control electrolyte [1 M LiPF 6 ethylene carbonate:ethyl methyl carbonate 3:7] or control electrolyte with 2% vinylene carbonate. 1% diphenyl carbonate appears to be the best among the systems studied. Based on these experiments, diphenyl carbonate seems to be a very beneficial additive for improving the performance of high voltage LiNi 0.8 Mn 0.1 Co 0.1 O 2 /graphite pouch cells. [ABSTRACT FROM AUTHOR]

Drought negatively affects plant growth and development to cause major yield losses in crops. Transcription factors (TFs) play important roles in abiotic stress response signaling in plant. However, the biological functions of membrane-bound transcription factors (MTFs) in abiotic stress have rarely been studied in wheat. In this study, we identified a homologue of the maize ZmNTL1 gene in wheat, which was designated as TaNTL1. TaNTL1 is a NAC family MTF (NTM1-like, NTL proteins) encoding 481 amino acid residues with a transmembrane motif at the C-terminal. Quantitative results and expression profile analysis showed that TaNTL1 could respond to drought. We demonstrated the transcriptional activity of TaNTL1 and that it could specifically bind to NAC recognition cis-acting elements (NACBS). The full-length TaNTL1 protein localized in the plasma membrane and TaNTL1 lacking the transmembrane motif (TaNTL1-ΔTM) localized in the nucleus. TaNTL1 was proteolytically activated by PEG6000 and abscisic acid (ABA). Phenotypic and physiological analyses showed that overexpression transgenic Arabidopsis exhibited enhanced drought resistance, which was greater with TaNTL1-ΔTM than TaNTL1. Transient silencing of TaNTL1 significantly reduced the resistance to drought stress in wheat. Germination by the TaNTL1 and TaNTL1-ΔTM transgenic Arabidopsis seeds was also hypersensitive to ABA. Most of the stress-related genes in transgenic plants were upregulated under drought conditions. These results suggest that MTF TaNTL1 is a positive regulator of drought and it may function by entering the nucleus through cleavage. • TaNTL1 identified as a NAC family membrane-bound transcription factor in wheat. • C-terminal transmembrane domain of TaNTL1 determines its subcellular localization. • TaNTL1 has a positive regulatory role under drought stress conditions. [ABSTRACT FROM AUTHOR]

The purpose of our study is to predict the occurrence and prognosis of diabetic foot ulcers (DFUs) by clinical and lower extremity computed tomography angiography (CTA) data of patients using the artificial neural networks (ANN) model. DFU is a common complication of diabetes that severely affects the quality of life of patients, leading to amputation and even death. There are a lack of valid predictive techniques for the prognosis of DFU. In clinical practice, the use of scales alone has a large subjective component, leading to significant bias and heterogeneity. Currently, there is a lack of evidence-based support for patients to develop clinical strategies before reaching end-stage outcomes. The present study provides a novel technical tool for predicting the prognosis of DFU. After screening the data, 203 patients with diabetic foot ulcers (DFUs) were analyzed and divided into two subgroups based on their Wagner Score (138 patients in the low Wagner Score group and 65 patients in the high Wagner Score group). Based on clinical and lower extremity CTA data, 10 predictive factors were selected for inclusion in the model. The total dataset was randomly divided into the training sample, testing sample and holdout sample in ratio of 3:1:1. After the training sample and testing sample developing the ANN model, the holdout sample was utilized to assess the accuracy of the model. ANN model analysis shows that the sensitivity, specificity, positive predictive value (PPV), negative predictive value (NPV) and area under the curve (AUC) of the overall ANN model were 92.3%, 93.5%, 87.0%, 94.2% and 0.955, respectively. We observed that the proposed model performed superbly on the prediction of DFU with a 91.6% accuracy. Evaluated with the holdout sample, the model accuracy, sensitivity, specificity, PPV and NPV were 88.9%, 90.0%, 88.5%, 75.0% and 95.8%, respectively. By contrast, the logistic regression model was inferior to the ANN model. The ANN model can accurately and reliably predict the occurrence and prognosis of a DFU according to clinical and lower extremity CTA data. We provided clinicians with a novel technical tool to develop clinical strategies before end-stage outcomes. [ABSTRACT FROM AUTHOR]

The corrosion behavior and kinetics of the 316 stainless steel (316SS) in the NaCl-KCl-AlCl 3 molten salt and salt vapor were investigated at 400 °C. The corrosion rate of 316 SS in salt vapor is faster than that in molten salt. The corrosion depth of the corroded 316 SS increases with the increase of corrosion time. The corrosion rate of 316 SS did not show a continuous downward trend as usual, but showed a multi-stage trend of stable stage, rapid rise stage and slow growth rate stage due to the formation and evolution of aluminum oxide layer on the alloy surface. • Corrosion kinetics of 316SS in NaCl-KCl-AlCl 3 salt and vapor were investigated. • NaCl-KCl-AlCl 3 salt vapor has stronger corrosion effect on 316SS than molten salt. • Evolution of aluminum oxide on the surface changed the corrosion behavior of 316SS. [ABSTRACT FROM AUTHOR]

Drought stress is an important factor that affects crop yields and quality. E3 ubiquitin ligase has crucial roles in the responses to abiotic stresses. However, few studies have investigated the role of E3 ubiquitin ligase during drought stress in wheat. In this study, we cloned and identified the orthologous gene of Oryza sativa Salt-, ABA- and Drought-Induced RING Finger Protein 1 (OsSADR1) in wheat (Triticum aestivum L.) called TaSADR1. TaSADR1 encodes a protein containing 486 amino acids with a C3HC4 type RING finger conserved domain at the N-terminal. We confirmed that TaSADR1 has an E3 ubiquitin ligase activity and it is located in the nucleus. High expression of TaSADR1 was induced by treatment with PEG6000 and abscisic acid (ABA). TaSADR1 -overexpressing transgenic Arabidopsis plants exhibited decreased drought tolerance. Under drought stress, compared with the wild-type (WT) lines, TaSADR1 -overexpressing transgenic Arabidopsis lines had lower proline and chlorophyll contents, and antioxidant enzyme activities (superoxide dismutase, peroxidase, and catalase), whereas the water loss rate, malondialdehyde content, and relative electrolyte leakage were higher. In addition, the overexpressing transgenic Arabidopsis lines were more sensitive to mannitol and ABA treatment at seed germination and during seedling growth. The expression levels of genes related to stress were downregulated under drought conditions in the transgenic plants. Our results demonstrate that TaSADR1 may negatively regulate drought stress responses by regulating the expression of stress-related genes. • TaSADR1 in wheat identified as a C3HC4 type RING E3 ubiquitin ligase. • TaSADR1 possesses E3 ligase activity. • TaSADR1 has a negative role in drought resistance. [ABSTRACT FROM AUTHOR]

Abstract: The equilibrium geometries, electronic structures, harmonic vibrational frequencies, and nucleus independent chemical shifts (NICS) of , Bi5M (M=Li, Na, K), and Bi5M+ (M=Be, Mg, Ca) clusters are calculated by the density functional theory (DFT) method. Our calculation show that the ground states of , Bi5M, and Bi5M+ species are predicted to be the D 5h , C 5v , and C 5v structures, respectively. In addition, the unit preserves its structural and electronic integrity in forming the Bi5M and Bi5M+ complexes. Molecular orbital analysis and NICS show that the planar (D 5h ) anion satisfies the Hükcel rule of 4n +2 π electrons and magnetic criteria for aromaticity with six delocalized π electrons and negative NICS values. The dissected NICS suggests that the aromaticity of (D 5h ) arise primarily from the contributions of Bi–Bi σ bonds and Bi–Bi π bonds, while the aromaticity of Bi5M and Bi5M+ mainly owe to the Bi–Bi σ bonds. [Copyright &y& Elsevier]

Abstract: The equilibrium geometries, energies, harmonic vibrational frequencies, and nucleus-independent chemical shifts (NICS) of the new type sandwich structures [P4MP4] n− (M=Ti, V, Cr, Mn, Fe, Co, and Ni; n =0, 1 or 2) are researched at the B3LYP/6-311G∗ and B3PW91/6-311G∗ levels of theory. The calculations reveal that the Ti, V, Cr, and Mn species adopt the eclipsed (D 4h ) conformations, while the Fe, Co, and Ni analogs adopt the staggered (D 4d ) conformations as their stable structures, and once the sandwich complexes are formed, the square properties remain unchanged. The NICS calculations confirm that the ring in the Ti, V, Cr, and Mn species exhibit σ and π antiaromaticity, while it exhibit σ and π aromaticity in the Fe, Co, and Ni analogs. [Copyright &y& Elsevier]

Abstract: The equilibrium geometries, vibrational frequencies, adiabatic energy separations for the ground and several excited states of XAl3 (X=Si, Ge, Sn, Pb) and their positive and negative ions have been investigated by the DFT level, followed by the CCSD(T) level for further energy refining, and the vertical detachment energies (VDE) for are computed and compared with the experiment and other theoretical calculations by outer valence Green function (OVGF). On the basis of our computed excited states energy separations, we have successfully suggested assignments for the observed X, A, and B states in the anion photoelectron spectra of . The assignments of the excited states are consistent excellently with the experimental excitation energies and the previous OVGF method generally. The canonical MO–NICS analysis suggest that the π and σ MOs of the (C 2v ) clusters both contribute to their aromaticity, and the π MOs contribute mostly. [Copyright &y& Elsevier]

Abstract: The equilibrium geometries, electronic structures, harmonic vibrational frequencies, and nucleus independent chemical shifts (NICS) of and Sb5M (M=Li, Na, and K) clusters are calculated by the density functional theory (DFT) method. Our calculation show that the species has the aromatic planar cyclic D 5h structure and the Sb5M species have the pyramidal C 5v structures as the ground states, and the unit preserves its structural and electronic integrity in forming the Sb5M complexes. Molecular orbital analysis and NICS show that the planar anion satisfies the Hükcel rule of 4n +2π electrons and magnetic criteria for aromaticity with six delocalized π electrons and negative NICS values. The dissected NICS suggests that the aromaticity of and Sb5M (C 5v ) arise primarily from the contributions of Sb–Sb π bonds, Sb–Sb σ bonds, and the NICS distributions and contributions, and their changing tendencies of the Sb5M (C 5v ) species are similar to the isolated anion. [Copyright &y& Elsevier]

The creep shrinkage of a salt cavern with constant gas pressures was studied. The gas pressures have constant values, but their positions (i.e. cavern radii) change with time, which is negligible for small deformations rather than for large deformations. Based on whether the displacement of the cavern wall is considered in boundary conditions, small and large deformation solutions for cavern creep shrinkage were developed. To validate the solutions, the analytical results were compared with the numerical results. The results of the large deformation solutions showed good agreement with the numerical results in the case of small and large deformations. However, the small deformation solutions only applied when their results were sufficiently small; otherwise, the cavern shrinkage was overestimated. In addition, the sensitivity of cavern shrinkage to factors, such as time, creep parameters, and the difference between the geostatic pressure and gas pressure (pressure difference), was discussed. In some cases, the results of the large deformation solutions showed that the cavern shrinkage grows over time at a declining rate instead of a constant rate. For caverns of rock salt with great creep parameters, such as D and n in the Norton power law, the cavern shrinkage was fast. The cavern shrinkage rate decreased as the pressure difference decreased. The minimum internal pressure obtained by the large deformation solutions was lower than that obtained by the small deformation solutions, which can help to reduce the cushion gas in salt caverns. The large deformation solutions can provide useful references for gas storage in salt caverns. [ABSTRACT FROM AUTHOR]

Over wide temperature and pressure ranges, the molecular dynamics simulation is performed to study the mass transfer of six n-alkanes from n-C5H12 to n-C10H22 in CO2 at infinite dilution by calculating the diffusion coefficients, which have not yet been measured by experiment. Meanwhile, the structural properties of these systems are explored. It is found that under different temperature and pressure conditions, the variation trends of the radial distribution functions of n-alkanes are quite different, while the variation trends of the average coordination number of n-alkanes can be divided into three types. The radius of gyration and the solvent accessible surface area are both affected by temperature and carbon chain length, but their variation trends are different, and it could explain the abnormal variation trends of the radial distribution functions and the average coordination number. [ABSTRACT FROM AUTHOR]

Based on the linear free energy relationships theory and empirical equations, correlations of mutual diffusion coefficients of solutes in organic solvents at infinite dilution at various temperatures are proposed. Four homologues in 743 binary systems have been regressed and correlation equations for the diffusion coefficients are obtained. The mean relative deviations of the four equations are 8.63%, 8.57%, 2.96%, and 4.85%, and all of the squared correlation coefficients (R2) are larger than 0.96, indicating that the fittings are good. The results reveal that a simple form of the equation exhibits high estimation accuracy, definite theory meaning, wide applicability and wide temperature range. This study successfully combines macroscopic physical properties of substances with their molecular microstructure, providing an alternative approach for calculating of mutual diffusion coefficient. [ABSTRACT FROM AUTHOR]

Designing flow fields that can lead to uniform distributions of reactants at a minimum pump work is critical to enhancing the performance of redox flow batteries. This paper reports on an improved design of conventional serpentine flow fields, in which the channel depth is linearly reduced from the inlet to the outlet, speeding up the flow speed along the flow path and enhancing the under-rid convection downstream toward the outlet. Three-dimensional numerical simulations reveal that the optimized gradient at 25% (the channel-depth ratio between the outlet and inlet) can lead to the highest pump-based voltage efficiency. Experimental validations demonstrate that the application of the optimized flow field to a vanadium redox flow battery leads to significant improvements in both energy efficiency and electrolyte utilization, which is 5.0% and 27.7%, respectively, higher than that with the conventional serpentine flow field at a relatively high current density and low flow rate (400 mA cm−2, 12 mL min−1 cm−2). The effectiveness of the flow field design in boosting the uniform reactant distribution provides a feasible approach for scaling up high-performance redox flow batteries. [Display omitted] • An improved design strategy of flow field is proposed for VRFB. • Uniform distributions of electrochemical reactants are achieved. • Energy efficiency is improved by 5.0% for optimized design. • Electrolyte utilization is improved by 27.7% compared with SFF. • Operating with optimized current density and flow rate is evaluated. [ABSTRACT FROM AUTHOR]

The diffusion coefficients of 14 n-alkanes (ranging from methane to n-tetradecane) in liquid and supercritical methanol at infinite dilution (at a pressure of 10.5 MPa and at temperatures of 299 K and 515 K) were deduced via molecular dynamics simulations. Values for the radial distribution function, coordination number, and number of hydrogen bonds were then calculated to explore the local structure of each fluid. The flexibility of the n-alkane (as characterized by the computed dihedral distribution, end-to-end distance, and radius of gyration) was found to be a major influence and hydrogen bonding to be a minor influence on the local structure. Hydrogen bonding reduces the flexibility of the n-alkane, whereas increasing the temperature enhances its flexibility, with temperature having a greater effect than hydrogen bonding on flexibility. [ABSTRACT FROM AUTHOR]

Metal-organic gels assembled from HKUST-1 nanoparticles have been developed. The HKUST-1 gels with varying molar ratios of the chemical constituents exhibit diverse multistimuli- responsive behaviors towards environmental temperature and mechanical stimuli. A reversible phase transition between gel and colloidal suspensions can be achieved for the gel with a metal/ligand molar ratio of 1.2:1. The chemical and morphological structures of the supramolecular gels were in-vestigated through a combination of electron microscopy, Xray analysis techniques, and optical spectroscopy. A continuous morphology evolution was confirmed to exist for a gradual decrease of the molar ratio between the metal and the ligand. The changes to the morphological structure also result in different gas adsorption and rheology properties for the HKUST-1- based gels. [ABSTRACT FROM AUTHOR]

The solution mining of a salt cavern for energy storage is highly affected by the interface angle, especially in a horizontal cavern, which has drawn much attention recently. Current empirical models assume the dissolution rates at different angles relate to that of a vertical interface. At the same time, the actual salt cavern design practice has found different conclusions. In this paper, a coupled convection-mass transfer model of rock salt dissolution is developed employing COMSOL software, and the dissolution of salt surfaces with 9 different angles is simulated. In the simulation, the quantitative dissolution rates are consistent with the indoor tests in the literature. The interface angle indirectly influences the dissolution rate through the flow pattern and rate. With larger interface angles, the gravity-driven natural convection gets more intense (no flow at 0°, stream at 45°, waterfall at 90°, raindrop mixing with stream above 90°, totally raindrop at 180°), which means the mass transfer near the boundary gets faster. Thus, the concentration near the boundary decreases, the concentration gradient increases, and the dissolution rate increases. Accordingly, we believe that the angle effect on the dissolution rate is not fixed, possibly being affected by other dissolution convection or the injection-discharge flow cycle. Take the ratio of the upward dissolution rate (α = 180°) and the lateral dissolution rate (α = 90°) (R) as an example, in the previous individual simulations, R is 2. While in the cases of simultaneous upward and lateral dissolution simulation & experiments, the lateral dissolution is accelerated by the global convection flow driven by the upward dissolution, and R is 1.5 & 1.6. In the case of simultaneous multi-angle dissolution, R is 1.3. Therefore, we suggest using the proposed simulation method to help determine the actual dissolution rate in different stages during the design for actual engineering. • A coupled convection-mass transfer model of salt cavern dissolution is developed. • The model is verified by comparison with indoor experiments and field caverns. • Interface angle indirectly affects the dissolution rate through convection state. • The influencing law changes when the convection state is affected by other factors. • We suggest using the proposed method for better salt cavern design. [ABSTRACT FROM AUTHOR]

Infinite dilute diffusion coefficients ( D 12 ) of normal alkanes (C1 to C14) in 1-octanol (C8-OH), as well as primary alkanols (C1-OH to C14-OH) in n-octane (C8) have been studied using molecular dynamics simulation in the temperature range from 298 to 374 K and at atmosphere pressure. Simulated D 12 values for short-chain solute molecules show a good agreement with the experimental ones taken from literature, while for the long-chain solute molecules the overestimation is large. Besides, the structures of solute molecules in above fluid mixtures are investigated by calculating radial distribution functions, radius of gyration, end-to-end distance, and root mean square fluctuation of atomic positions. These results confirm long-chain n -alkanes and n -alkanols molecules are curved and curled up, which we call it flexibility. Moreover, flexibilities for solute molecules (5 ≤ n ≤ 9) are symmetric but for much long-chain solute molecules like n-tetradecane (C14) and 1-tetradecanol (C14-OH) are asymmetric. We believe that strong chain-chain interactions are existed between different long-chain molecules, and it will result in the solute and solvent molecules are intertwisted. The serious overestimation of simulated D 12 for long-chain solute molecules can be reasonably explained by the intertwist effect. [ABSTRACT FROM AUTHOR]

Metal-organic frameworks (MOFs) including the UiO-66 series show potential application in the adsorption and conversion of CO2. Herein, we report the first tetravalent metal-based metal-organic gels constructed from ZrIV and 2-aminoterephthalic acid (H2BDC-NH2). The ZrBDC-NH2 gel materials are based on UiO-66-NH2 nanoparticles and were easily prepared under mild conditions (80 °C for 4.5 h). The ZrBDC-NH2-1:1-0.2 gel material has a high surface area (up to 1040 m2 g−1) and showed outstanding performance in CO2 adsorption (by using the dried material) and conversion (by using the wet gel) arising from the combined advantages of the gel and the UiO-66-NH2 MOF. The ZrBDC-NH2-1:1-0.2 dried material showed 38 % higher capture capacity for CO2 at 298 K than microcrystalline UiO-66-NH2. It showed high ideal adsorbed solution theory selectivity (71.6 at 298 K) for a CO2/N2 gas mixture (molar ratio 15:85). Furthermore, the ZrBDC-NH2-1:1-0.2 gel showed activity as a heterogeneous catalyst in the chemical fixation of CO2 and an excellent catalytic performance was achieved for the cycloaddition of atmospheric pressure of CO2 to epoxides at 373 K. In addition, the gel catalyst could be reused over multiple cycles with no considerable loss of catalytic activity. [ABSTRACT FROM AUTHOR]

Polymer-based aqueous redox flow batteries (RFBs) have emerged as a promising technology for large-scale energy storage. The development of novel polymeric electrode materials with high aqueous solubility to enhance the capacity and stability of batteries is the foremost concern of this area, yet remains challenging. Here we describe a stable polymer-based aqueous RFB assembled in air atmosphere, which uses a low-cost anionic terpolymer (P4) as the active cathode material, N , N ′-dimethyl-4,4′-bipyridinium dichloride (MV) as the anode material, and environmentally benign aqueous NaCl solution (NaCl aq) as the electrolyte. P4 exhibits high solubility (28.8 Ah L−1) and low viscosity in 1.5 M NaCl aq. The theoretical storage capacity of such stable RFB is as high as 12 Ah L−1. At the current density of 10 mA cm−2 and over 170 consecutive cycles in air atmosphere at room temperature, the P4/MV RFB exhibits the actual energy density of 6.43 Wh L−1, the material utilization of 71.3%, Coulombic efficiency over 95%, and the average attenuation per cycle of 0.12%. [Display omitted] • An anionic terpolymer P4 is synthesized and used as cathode material for aqueous redox flow battery (RFB). • P4 exhibits the excellent solubility and low viscosity in 1.5 M aqueous NaCl solution. • P4 -based aqueous RFB assembled in air exhibits stable manner with excellent capacity and low attenuation per cycle. • The theoretical storage capacity of stable P4-based aqueous RFB is as high as 12 Ah L−1. [ABSTRACT FROM AUTHOR]

Neutral aqueous organic redox flow battery (NAORFB) stands out as one of the most prospective mass energy storage options. The main limitations of large-scale storage regarding the NAORFB lie in the low Na+/Cl− conductivity of membrane in pH7 systems, which leads to a lower voltage efficiency. Herein, quaternary ammonium functionalized fluorinated poly (arylene ether) (QAFPAE-x) anion exchange membrane with hydrophilic and hydrophobic blocks was designed successfully. The results demonstrated that the grafting of quaternary ammonium and fluorine-containing block enables QAFPAE-x membrane low swelling, high Cl− conductivity, and promising chemical stability characteristics. The voltage efficiency of QAFPAE-100 membrane (93.8%–60.7%) is much higher than the AMVN membrane (88.4%–37.8%) at 20–160 mA cm−2. Furthermore, the NAORFB with the QAFPAE-100 membrane steadily runs at 60 mA cm−2 over 1500 cycles. Therefore, the ionic highway induced excellent performance of QAFPAE-100 membrane to render this material a promising candidate for practical NAORFB applications. [Display omitted] • A membrane with hydrophilic groups and hydrophobic block was designed. • The membrane has low swelling, high conductivity and chemical stability. • The membrane support over 1500 cycles of cells. [ABSTRACT FROM AUTHOR]

TaGW2 has been identified as a key determinant of the grain weight in wheat (Triticum aestivum L.). In our previous study, we found that the grain size differs in Chinese Spring (CS) and its TaGW2-6A allelic variant (NIL31). In addition, the expression of the key starch biosynthesis enzyme gene TaAGPS differs significantly in the two materials. However, the underlying molecular mechanism associated with the action of TaGW2-6A has not been reported. In the present study, we found that TaGW2-6A-CS interacted with TaAGPS, whereas TaGW2-6A-NIL31 did not interact with it in vitro and in vivo. Furthermore, we found that the C-terminal LXLX domain (376–424 aa) of TaGW2-6A recognized TaAGPS. However, the TaGW2-6A allelic variant lacked this key interaction region due to premature translation termination. We also found that TaGW2-6A-CS can ubiquitinate TaAGPS and degrade it via the 26 S proteasome pathway. In addition, our analysis of the activity of ADP-glucose pyrophosphorylase (AGPase) indicated that the AGPase level in the endosperm cells was lower in CS than NIL31. Cytological observations demonstrated that the average number of starch granules and the average area of starch granules in endosperm cells were lower in CS than NIL31. The overexpression of TaAGPS positively regulated the seed size in transgenic Arabidopsis. Our findings provide novel insights into the molecular mechanism that allows TaGW2-6A - TaAGPS to regulate seed size via the starch synthesis pathway. • Wheat TaGW2-6A interacted with TaAGPS in vitro and in vivo. • TaGW2-6A ubiquitinated and degraded TaAGPS via the 26S proteasome pathway. • ADP-glucose pyrophosphorylase activity and cytological observations differed in endosperm cells of CS and NIL31. [ABSTRACT FROM AUTHOR]

Flexible lithium-ion batteries (LIBs) have recently attracted increasing attention with the fast development of bendable electronic systems. Herein, a facile and templatefree solvothermal method is presented for the fabrication of hybrid yolk-shell CoS2 and nitrogen-doped graphene (NG) sheets. The yolk-shell architecture of CoS2 encapsulated with NG coating is designed for the dual protection of CoS2 to address the structural and interfacial stability concerns facing the CoS2 anode. The as-prepared composite can be assembled into a film, which can be used as a binder-free and flexible electrode for LIBs that does not require any carbon black conducting additives or current collectors. When evaluating lithium-storage properties, such a flexible electrode exhibits a high specific capacity of 992 mAh g-1 in the first reversible discharge capacity at a current rate of 100 mA g-1 and high reversible capacity of 882 mAh g-1 after 150 cycles with excellent capacity retention of 89.91 %. Furthermore, a reversible capacity as high as 655 mAh g-1 is still achieved after 50 cycles even at a high rate of 5 C due to the yolk-shell structure and NG coating, which not only provide short Li-ion and electron pathways, but also accommodate large volume variation. [ABSTRACT FROM AUTHOR]

The plasmonic Ag nanoparticles match with vertically aligned N-doped TiO 2 nanotube arrays, which display improving photoelectrochemical performance. N-doped anatase nanotube arrays are fabricated firstly, and then cubic Ag nanoparticles of diameter 5 nm are deposited on TiO 2 nanotubes without organic additives at room temperature. X-ray photoelectron spectroscopy shows that the oxygen vacancies and N impurity are revealed in N-doped TiO 2 . The electrical properties of samples are investigated by systematic photoelectrochemical measurement. The charge transfer ability of TiO 2 , N-doped TiO 2 and Ag/N-doped TiO 2 is presented directly by Electrochemical impedance spectroscopy and Mott–Schottky measurement, respectively. The carrier density of Ag/N-doped TiO 2 is higher 2 orders of magnitude enhancement of TiO 2 . Furthermore, its photocurrent responds rapidly with illumination owing to fast photoelectron transport. And photocurrent density is 0.14 mA cm −2 at 1.23 V RHE , which is the highest among samples. Finally, the mechanism of improving photoelectrochemical activity is schematically displayed. The plasmonic Ag/N-doped TiO 2 composties are favorable for the separation for photoelectron-hole pairs and increasing electron transfer, leading to a considerably photoelectrochemical performance under sunlight. The modified nanotube arrays provide potential application in photoelectrochemical cell. [ABSTRACT FROM AUTHOR]

Self-diffusion of methanol, ethanol, 1-propanol and 2-propanol has been studied by molecular dynamics simulation in the temperature range between the melting pressure curve and 478 K at pressures up to 300 MPa. The simulation results on self-diffusion of methanol, ethanol and 2-propanol (for 2-propanol, at high temperatures) agree well with experiment, which suggests that the simulation method is a powerful tool to obtain self-diffusion coefficients over wide range of temperature and pressure, under which it is rather difficult for experiments. The local structures of methanol, ethanol and 2-propanol are investigated by calculating the radial distribution functions, H-bond numbers, coordination numbers and the ratios of H-bond number divided by coordination number. The correlation between self-diffusion and structural properties, and the influence of temperature and pressure on them are discussed. The degree of forming H-bond space network in methanol, ethanol and water is higher than that in 2-propanol, and they are all higher than those in ammonia and methylamine. The simulation results demonstrate that the effect of hydrogen bonding on the translational dynamics in methanol and ethanol is more pronounced than that in 2-propanol. [ABSTRACT FROM PUBLISHER]

The structure of biomimetic approach to converting sunlight was applied for design of composite materials. Here, hierarchical tree-like heterostructure Ag/ZnO (Ag wt%: 8.9%) arrays were fabricated by two-step electrodeposition, and it exhibited improved activity during photoelectrochemical water oxidation. The wurtzite-structured ZnO arrays prepared are the "trunk". Ag nanoclusters were selectively deposited on the top of arrays as the "leaf", which can strongly interact with visible light due to surface plasmon resonance. The inducted electromagnetic fields around Ag would efficiently propagate energy to composites by hot electrons injection. Based on morphology and crystal structure analysis, the linear sweep voltammagrams display that photocurrent increase to 0.17mA/cm2 at 1.23 VRHE, and the photo-to-hydrogen generation is 0.23%. Additionally, the amperometric I-t curves collected without voltage displayed better photocurrent response under sunlight. The kinetics of PEC process at the electrode surface was investigated by electrochemical impedance spectroscopy (EIS). The mechanism was deduced based on the energy level of ZnO and Ag. The designed plasmonic crystal system exhibited that tree-like heterostructure is favorable for improving sunlight absorption and photoeletrochemical performance. [ABSTRACT FROM AUTHOR]

Highlights: [•] Organic–inorganic hybrid aerogels with high micro- and mesoporosity were prepared from Al(acac)3/Cr(acac)3 subunits. [•] Heterometallic aerogels were prepared. [•] The aerogels have relatively hydrophobic pore surface. [•] The aerogels show ability to absorb various guest molecules. [Copyright &y& Elsevier]

Highlights: [•] Hollow MoS2 MACCs have been successfully synthesized. [•] Initial discharge capacity of 1545mAhg−1 is obtained at 100mAg−1. [•] Hollow MoS2 MACCs show enhanced cycling stability and rate capability. [•] Amorphous carbon can improve electrochemical performance. [ABSTRACT FROM AUTHOR]

The diffusion coefficients of n-alkanes (fromCH4to C14H30) in near critical andsupercritical carbon dioxide at infinite dilution have been studiedby molecular dynamics simulation. The simulation results agree wellwith experiment, which suggests that the simulation method is a powerfultool to obtain diffusion coefficients of solutes in fluids at highpressures. The local structures of such fluids are further investigatedby calculating radial distribution functions and coordination numbers.Meanwhile, the dihedral, end-to-end distance and radius of gyration,which are calculated to characterize the flexibility of n-alkanes, are used to reasonably explain the abnormal trends on radialdistribution functions and coordination numbers. Moreover, it is foundthat the flexibility effects on diffusion in pure n-alkanes and infinitely dilute n-alkane/CO2system are different. The differences in MD simulation results ofmolecular diffusion in such systems could be qualitatively explainedby the flexibility. [ABSTRACT FROM AUTHOR]

The various interactions occurring between pyrrole and benzene are a particularly appropriate model, as they are viewed as better X-H···π examples. A combined and sequential use of Quantum Mechanical (QM) calculations and Molecular Dynamics (MD) simulations was applied to investigate the different intermolecular interactions for benzene and pyrrole as clusters and its liquid mixture. All the cluster structures were fully optimized by the B2PLYP-D methods (including dispersion correction) with jun-cc-pVTZ (a revised aug-cc-pVTZ basis set). MD simulation with OPLS-AA force field was used to study the liquid mixture of benzene/pyrrole at different temperatures. Two types of N-H···π hydrogen bonds are preferred interactions compared with C-H···π interactions, either as clusters or as its liquid mixture. Based on the QM results, we clarify the difference in red-shifts of N-H bond of N-H···π hydrogen bonds observed by Jet FT-IR (Phys Chem Chem Phys 10: 2827, ). Meanwhile, the nature of various X-H···π interactions is unveiled by atoms in molecules (AIM), natural bond orbital and energy decomposition analysis (EDA). Furthermore, in light of QM results, MD simulation results further characterize the behavior and structural properties of these interactions. Finally, we proposed an original idea to explain the strength variation of different N-H···π hydrogen bond in liquid mixture based on AIM and EDA analysis. Graphical Abstract: [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

A combined and sequential use of quantum mechanical (QM) calculations and classical molecular dynamics (MD) simulations was made to investigate the σ and π types of hydrogen bond (HB) in benzene-water and pyrrole-water as clusters and as their liquid mixture, respectively. This paper aims at analyzing similarities and differences of these HBs resulted from QM and MD on an equal footing. Based on the optimized geometry at ωb97xD/aug-cc-pVTZ level of theory, the nature and property of σ and π types of HBs are unveiled by means of atoms in molecules (AIM), natural bond orbital (NBO) and energy decomposition analysis (EDA). In light of the above findings, MD simulation with OPLS-AA and SPC model was applied to study the liquid mixture at different temperatures. The MD results further characterize the behavior and structural properties of σ and π types HBs, which are somewhat different but reasonable for the clusters by QM. Finally, we provide a reasonable explanation for the different solubility between benzene/water and pyrrole/water. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

Self-diffusion and structural properties of n-alkanes have been studied by molecular dynamics simulation in the temperature range between the melting pressure curve and 600 K at pressures up to 300 MPa. The simulated results of lower n-alkanes are in good agreement with the existing experimental data, and support the reliability of results of the simulations of self-diffusion coefficients obtained at the extreme conditions. We predict the self-diffusion coefficients for methane, ethane, propane and n-butane at the similar reduced temperatures and pressures to draw a comparison between them. Then the correlation between self-diffusion and structural properties are further investigated by calculating the coordination numbers. Moreover, we define four distances and their corresponding relative deviations to characterize the flexibility of long-chain n-alkanes. The simulated results show that the self-diffusion of n-alkane molecules is mainly affected by the close packing, and the flexibility has a strong impact on the self-diffusion of longer n-alkane molecules. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

Abstract: This study reports the growth of CIS nanosheets and nanoworms on FTO glass through a surfactant-assisted solvothermal process. The as-prepared products are single crystalline in tetragonal structure with the crystal lattice spacing of about 0.32 nm which agrees with the (112) plane of CIS. The formation process is investigated and a possible growth model is proposed. Both oxalic acid and CTAB are found to play important roles during the formation process of the CIS thin films. Raman analysis reveals that the film quality can be simply adjusted by changing the ratio of the reactants and that higher content of TU will lead to better crystallinity. The direct band gap values of the CIS nanosheets and nanoworms are calculated to be 1.50 and 1.55 eV, respectively. Both values are very close to that of bulk CIS (1.53 eV). The PEC properties of the CIS nanosheets and nanoworms are studied as well. Compared with the nanosheet electrode, these nanoworms synthesized in sulfide-rich environment exhibit better photoelectric performance due to their better visible-light absorption and improved film conductivity. [Copyright &y& Elsevier]

An assessment study is presented about energy decomposition analysis (EDA) in combination with DFT including revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set. There has been little knowledge about the performance of the EDA + DFT-D3 concerning STOs. In this assessment such an approach was applied to calculate noncovalent interaction energies and their corresponding components. Complexes in S22 set were used to evaluate the performance of EDA in conjunction with four representative types of GGA-functionals of DFT-D3 (BP86-D3, BLYP-D3, PBE-D3 and SSB-D3) with three STO basis sets ranging in complexity from DZP, TZ2P to QZ4P. The results showed that the approach of EDA + BLYP-D3/TZ2P has a better performance not only in terms of calculating noncovalent interaction energy quantitatively but also in analyzing corresponding energy components qualitatively. This approach (EDA + BLYP-D3/TZ2P) was thus applied further to two representative large-system complexes including porphine dimers and fullerene aggregates to gain a better insight into binding characteristics. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

Intradiffusion coefficients of acetylacetone (AcAc) andmethanol/ethanol/1-propanol/1-butanolwere measured in binary liquid mixtures over the whole concentrationrange at 303.15 K by the 1H diffusion-order spectroscopy(DOSY) nuclear magnetic resonance (NMR) method based pulse field gradient(PFG). The solvent effect on the enol-keto tautomeric equilibriumas well as differences in intradiffusion coefficients (D) between two tautomers were also studied. The experimental resultsshow that from methanol to 1-butanol, the differences in Dbetween the enol and keto tautomer vary from 5 % to 26 % at differentconcentrations of AcAc. The densities and viscosities of binary liquidmixtures of AcAc with the above four alkanols have also been determinedat 303.15 K and employed to calculate the excess molar volumes anddeviations in viscosity over the entire range of mole fractions. Isothermsof VEas a function of mole fraction ofAcAc show positive deviations in methanol and ethanol but negativedeviations in 1-propanol and 1-butanol, whereas all isotherms of Δηas a function of mole fraction of AcAc record negative deviations.The VEand Δη are fitted toa Redich–Kister type equation. The measured results are interpretedin terms of molecular interactions in the solutions. [ABSTRACT FROM AUTHOR]

The N–H ··· π H-bond interactions of clusters and liquid formed by pyrrole molecules were investigated by Quantum Mechanics (QM) and classical Molecular Dynamics (MD), respectively. Based on the optimized geometry at the B97-D/aug-cc-pVTZ level of theory including dispersion correction, the nature and the origin of N–H ··· π H-bond interactions were unveiled by atoms in molecules (AIM), natural bond orbital (NBO), and energy decomposition analysis (EDA). Among them, the AIM analysis gives evidence to the presence of N–H ··· π H-bond interactions, the NBO examination reveals that π → σ* donor-acceptor orbital interaction is of great importance. EDA study indicates that N–H ··· π interactions are governed by the electrostatic and dispersion term. Meanwhile, MD simulation with OPLS-AA (optimized potentials for liquid simulations all-atom) was applied to study the pure liquid pyrrole at different temperature. The results confirm the existence of the N–H ··· π H-bond in the pure liquid pyrrole, and further characterized the structures of this H-bond which is somewhat different to the clusters. [ABSTRACT FROM AUTHOR]

Abstract: Sn4+-doped FeS2 cubes with high yield thin films have been successfully synthesized on FTO glass through a simple hydrothermal process. The Sn4+-doped FeS2 cubes are single crystalline in cubic structure with (200) facet as the main exposed surface. The formation process was investigated. Sn2+ was found to play an important role during the formation process of FeS2 growing on FTO glass. The direct optical band gap value can be estimated to be 1.71eV which is much larger than that of bulk FeS2 due to the Sn4+ doping. The photoelectrochemical properties of the Sn4+-doped FeS2 films were studied as well. There is a significant increase in photocurrent of Sn4+-doped FeS2 electrode compared to that of undoped sample. [Copyright &y& Elsevier]

Abstract: Inorganic/polymer nanocomposite silica-poly(N-isopropylacrylamide) (SiO2-PNIPA) was successfully synthesized through a one-pot approach in supercritical carbon dioxide (scCO2). All raw materials, N-isopropylacrylamide (NIPA), vinyltriethoxysilane (VTEO), tetraethoxysilane (TEOS), initiator 2,2′-azobisisobutyronitrile (AIBN), crosslinker N,N′-methylenebisacrylamide (MBAM) and hydrolysis agent acetic acid (AA) were introduced into one autoclave and the parallel reactions of free radical polymerization and hydrolysis/condensation occurred simultaneously in the reaction mixture with scCO2 as solvent. The obtained novel composite particles were characterized by Fourier transform infrared spectroscopy (FTIR), scanning electronic microscopy (SEM), transmission electron microscopy (TEM) and energy dispersive X-ray spectroscopy (EDS). The swelling ratios (SR) and lower critical solution temperatures (LCSTs) of the prepared thermoresponsive microspheres were investigated by swelling tests and ultraviolet–visible (UV) spectrophotometry, respectively. TEM images demonstrated that well-dispersed particles with diameter less than 100nm were formed. The composite microgels exhibited higher LCSTs than poly(N-isopropylacrylamide) (PNIPA) microgels did. The in vitro release simulation of the particles in situ impregnated with ibuprofen indicated that SiO2-PNIPA composites could improve the drug releasing effect of the microgels as controlled drug delivery systems. [Copyright &y& Elsevier]