Toward amino acid typing for proteins in FFLUX

Continuing the development of the FFLUX, a multipolar polarizable force field driven by machine learning, we present a modern approach to atom‐typing and building transferable models for predicting atomic properties in proteins. Amino acid atomic charges in a peptide chain respond to the substitution of a neighboring residue and this response can be categorized in a manner similar to atom‐typing. Using a machine learning method called kriging, we are able to build predictive models for an atom that is defined, not only by its local environment, but also by its neighboring residues, for a minimal additional computational cost. We found that prediction errors were up to 11 times lower when using a model specific to the correct group of neighboring residues, with a mean prediction of ∼0.0015 au. This finding suggests that atoms in a force field should be defined by more than just their immediate atomic neighbors. When comparing an atom in a single alanine to an analogous atom in a deca‐alanine helix, the mean difference in charge is 0.026 au. Meanwhile, the same difference between a trialanine and a deca‐alanine helix is only 0.012 au. When compared to deca‐alanine models, the transferable models are up to 20 times faster to train, and require significantly less ab initio calculation, providing a practical route to modeling large biological systems. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

Determination of polybrominated diphenyl ethers in milk samples. Development of green extraction coupled techniques for sample preparation

Ultrasound‐assisted extraction (UAE), cloud point extraction (CPE), and ultrasound back‐extraction (UABE) techniques have been coupled for lixiviation, preconcentration, and cleanup of polybrominated diphenyl ethers (PBDEs) from milk samples for determination by gas chromatography‐electron capture detection (GC‐ECD). Physicochemical parameters that affect the efficiency of the extraction system were investigated using a design of experiments based on multivariate statistical tools, and considering the sample matrix along the development. The coupling of the leaching step, UAE, enhanced ca. 3.5 times the extraction efficiency of the former sample preparation methodology (CPE‐UABE) leading to cleaner sample extracts suitable for GC analysis. Under optimum conditions, the proposed methodology exhibits successful performance in terms of linearity and precision, with recoveries in the range of 68–70% and LODs within the range 0.05–0.5 ng/g dry weight (d.w.). The proposed sample preparation methodology coupled three green analytical techniques. It expands the application frontiers of CPE for the analysis of biological samples by GC. The optimized methodology was used for determination of PBDEs in powder milk samples, from both commercial and human sources.     

Improved separation and size characterization of gold nanoparticles through a novel capillary zone electrophoresis method using poly(sodium4‐styrenesulfonate) as stabiliser and a stepwise field strength gradient

A novel capillary zone electrophoresis (CZE) method was developed for an improved separation and size characterization of pristine gold nanoparticles (AuNP) using uncoated fused‐silica capillaries with UV‐Vis detection at 520 nm. To avoid colloid aggregation and/or adsorption during runs, poly(sodium 4‐styrenesulfonate) (PSS) was added (1%, w/v) in the running buffer (CAPS 10 mM, pH 11). This polyelectrolyte conferred an enhanced stabilization to AuNP, both steric and electrostatic, exalting at the same time their differences in electrophoretic mobility. Resolution was further and successfully improved through a stepwise field strength gradient by the application of 25 kV for the first 5 min and then 10 kV. Migration times varied linearly with particles diameters showing relative standard deviations better than 1% for daily experiments and 3% for interday experiments. A comparison with the size distribution obtained by transmission electron microscopy (TEM) allowed assessing that the electrophoretic profile can reasonably be considered as representative of the effective size heterogeneity of each colloid. Finally, the practical utility of the proposed method was demonstrated by measuring the core diameter of a gold colloid sample produced by chemical synthesis which was in good agreement with the value obtained by TEM measurements.     

Accurate van der Waals force field for gas adsorption in porous materials

An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H₂, CO₂, C₂H₄, CH₄, N₂, O₂) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. © 2017 Wiley Periodicals, Inc.     

Response of Bi-disperse Polyelectrolyte Brushes to External Electric Fields——A Numerical Self-consistent Field Theory Study

The self-consistent field theory has been employed to numerically study the response of bi-disperse flexible polyelectrolyte (PE) brushes grafted on an electrode to electric fields generated by opposite surface charges on the PE-grafted electrode and a second parallel electrode. The numerical study reveals that, under a positive external electric field, the shorter and negatively charged PE chains are more responsive than the longer PE chains in terms of the relative changes in their respective brush heights. Whereas under a negative external electric field, the opposite was observed. The total electric force on the grafted PE chains was calculated and it was found that, under a positive external electric field, the magnitude of the total electric force acting on one shorter PE chain is larger than that on one longer PE chain, or vice versa. The underlying mechanism was unraveled through analyzing the total electric field across the two oppositely charged electrodes.     

Optimisation of alignment materials for minimising residual retardation in in-plane switching liquid crystal display

The light leakage in a black state of in-plane switching (IPS) liquid crystal display (LCD) associated with rubbing process has been investigated. The mechanical rubbing process with a cloth caused orientation disorders in the liquid crystal directors and these partial orientation disorders result in residual retardations of the IPS LCD, causing the light leakages at the black state. In this study, we theoretically estimated how the light leakage is associated with the rubbing uniformity using 2 × 2 Jones matrix equation and also experimentally confirmed how it is associated with structural properties of the alignment layer. The light leakage was clearly reduced in the alignment layer with reduced crystallinity and flexibility.     

Towards a world‐sheet description of doubled geometry in string theory

Starting from a sigma‐model for a doubled target‐space geometry, we show that the number of target‐space dimensions can be reduced by half through a gauging procedure. We apply this formalism to a class of backgrounds relevant for double field theory, and illustrate how choosing different gaugings leads to string‐theory configurations T‐dual to each other. We furthermore discuss that given a conformal doubled theory, the reduced theories are conformal as well. As an example we consider the three‐dimensional WZW model and show that the only possible reduced backgrounds are the cigar and trumpet CFTs in two dimensions, which are indeed T‐dual to each other.     

在轴向气流作用下液体轴对称抛撒二次破碎的实验研究

液体轴对称抛撒的实验研究是以云雾爆轰武器的研制为背景的。为了研究轴向气流作用下液体轴对称抛撒二次破碎所形成的雾化场特性,本文利用两台激波管并对之加以改造,成功地在实验室实现了轴向气流作用下液体的轴对称抛撒。为了研究其雾化场的远场特性,本文利用激光粒子测量仪获得了在不同实验工况和不同位置下的雾化场SMD分布曲线。实验数据表明,由于轴向气流速度的增加,液体破碎的Weber数得到了提高,导致二次破碎初期雾化场的SMD随之减小;随着抛撒驱动压力的提高,二次破碎初期雾化场的SMD也随之减小;在同一工况下,雾化场SMD随着测量位置与喷口距离的增加而变大。     

ASYMPTOTIC DYNAMIC SOLUTION TO THE MODE PROPAGATING CRACK-TIP FIELD IN ELASTIC- VISCOPLASTIC MATERIAL

A new elastic-viscoplastic mode was proposed to analyze the stress and strain fields surrounding the tip of a propagating mode Ⅰ cracks. A proper displacement pattern was suggested and asymptotic equations were derived, and numerical solutions were illustrated. The analysis and calculation show that the crack-tip field is of logarithmic singularity for smaller viscosity, however no solution exists for large viscosity. By a careful analysis and comparison, it is found that the present results retain all merits of those given by Gao Yu-chen, while removing existing problems.     

大埋深粘土三轴高压卸载变形与强度特征

以取自山东巨野矿区埋深近 4 30～ 6 0 0m的深部粘土样为例 ,分析测试了土的常规物理力学性质参数。考虑该埋深土的天然应力水平及其在煤矿建井开挖中的卸载应力变化 ,在三轴伺服仪上 ,进行三向等压分别达 11MPa、12MPa、14MPa下的卸除围压、保持轴压的三轴高压卸载试验 ,分析了深部粘土三轴高压卸载变形和强度特点 ,得到了相关力学参数。成果丰富了土的高压卸载力学性研究 ,并为巨野矿区煤矿立井建设提供了工程地质基础参数