阴离子表面活性剂亲水亲油平衡值的QSPR研究

采用分子电性距离矢量（MEDV）表征65个阴离子表面活性剂的分子结构,运用多元线性回归技术,同时采用逐步回归结合统计检测对模型变量进行筛选,建立了阴离子表面活性剂的亲水亲油平衡值（HLB）与MEDV的定量结构．性质关系（QSPR）模型。采用内外双重验证的办法深入分析和检验所得模型稳定性,建模计算值、留一法交互校验预测值和外部样本预测值的复相关系数僻）分别为0．971、0．956和0．958。结果表明：所建QSPR模烈有良好的稳定性和预测能力。该研究结果为预测表面活性剂的亲水亲油平衡值提供了理论依据。     

加氢脱硫催化剂载体的研究进展

文章阐述了近年来加氢脱硫催化剂载体的研究现状及其发展趋势。主要从单组分载体、复合氧化物载体和新型介孔分子筛三个方面详细论述了加氢脱硫催化剂载体研究进展。单组分载体重点介绍了Al2O3、TiO2,ZrO2、活性炭;复合氧化物载体主要对铝基复合物和钛基复合氧化物进行综述;并且以MCM-41和KIT为代表对新型介孔分子筛做了具体介绍。     

Influence of $$NO_2^ - $$ on the Microscopic Structure and Physical Properties of the Binary Nitrate Salts: a Molecular Dynamics Simulation Study

Molecular dynamics simulation method was used to study the influence of NO₂^- on both the structure and properties of the binary nitrate salts(60 wt.% NaNO₃ + 40 wt.% KNO₃). The density and viscosity of the mixtures were experimentally measured and the simulation results met well with the experimental ones. The simulation results showed that, with the addition of NO₂^-, the ionic clusters tended to loose and the mobilities of all th...     

Co-酞菁和Cu-酞菁在Au(111)表面吸附行为的比较

利用扫描隧道显微术并结合理论计算研究了金属co-酞菁和cu-酞菁分子在Au（111）表面上的吸附行为的差异。结果显示,由于这两种分子与衬底电荷转移的差异,引起了分子间相互作用不同,使得两种分子在Au（111）表面表现出不同的吸附组装结构。分子一衬底相互作用与分子间库仑排斥作用两种机制的竞争是造成其组装结构差异的原因。     

VCMM: A visual tool for continuum molecular modeling

This paper describes the design and function of a visualization tool, VCMM, for visualizing and analyzing data, and interfacing solvers for generic continuum molecular modeling. In particular, an emphasis of the program is to treat the data set based on unstructured mesh as used in finite/boundary element simulations, which largely enhances the capabilities of current visualization tools in this area that only support structured mesh. VCMM is segmented into molecular, meshing and numerical modules. The capabilities of molecular module include molecular visualization and force field assignment. Meshing module contains mesh generation, analysis and visualization tools. Numerical module currently provides a few finite/boundary element solvers of continuum molecular modeling, and contains several common visualization tools for the numerical result such as line and plane interpolations, surface probing, volume rendering and stream rendering. Three modules can exchange data with each other and carry out a complete process of modeling. Interfaces are also designed in order to facilitate usage of other mesh generation tools and numerical solvers. We develop a technique to accelerate data retrieval and have combined many graphical techniques in visualization. VCMM is highly extensible, and users can obtain more powerful functions by introducing relevant plug-ins. VCMM can also be useful in other fields such as computational quantum chemistry, image processing, and material science.     

Application of the phase extension method in virus crystallography

The procedure for phase extension (PX) involves gradually extending the initial phases from low resolution (e.g. ～8?Å) to the high-resolution limit of a diffraction data set. Structural redundancy present in the viral capsids that display icosahedral symmetry results in a high degree of non-crystallographic symmetry (NCS), which in turn translates into higher phasing power and is critical for improving and extending phases to higher resolution. Greater completeness of the diffraction data and determination of a molecular replacement solution, which entails accurately identifying the virus particle orientation(s) and position(s), are important for the smooth progression of the PX procedure. In addition, proper definition of a molecular mask (envelope) around the NCS-asymmetric unit has been found to be important for the success of density modification procedures, such as density averaging and solvent flattening. Regardless of the degree of NCS, the PX method appears to work well in all space groups, provided an accurate molecular mask is used along with reasonable initial phases. However, in the cases with space group P1, in addition to requiring a molecular mask, starting the PX at a higher resolution (e.g. 6?Å) overcame the previously reported problems due to Babinet phases and phase flipping errors.     

On the Evaluation of the Elastic Modulus of Soft Materials Using Beams with Unknown Initial Curvature

A non‐linear optimization procedure is established to determine the elastic modulus of slender, soft materials using beams with unknown initial curvature in the presence of large rotations. Specifically, the deflection of clamped‐free beams under self‐weight – measured at different orientations with respect to gravity – is used to determine the modulus of elasticity and the intrinsic curvature in the unloaded state. The approach is validated with experiments on a number of different materials – steel, polyetherimide, rubber and pig skin. Because the loading is limited to self‐weight, the strain levels attained in these tests are small enough to assume a linear elastic material behaviour. This non‐destructive methodology is also applicable to engineered tissues and extremely delicate materials in order to obtain a quick estimate of the material's elastic modulus.     

Kinetic changes in gait during low magnitude military load carriage

Indian infantry soldiers carry smaller magnitudes of loads for operational requirements. The ground reaction forces (GRFs) and impulse responses of 10 healthy male Indian infantry soldiers were collected while they walked carrying operational loads between 4.2 and 17.5 kg (6.5–27.2% of mean body weight (BW)) and a control condition of no external load (NL). The GRF and impulse components were normalised for BW, and data for each load condition were compared with NL in each side applying one-way analysis of variance followed by Dunnett's post hoc test. Right foot data were compared with corresponding left foot GRF data for all load conditions and NL. There were significant increases in vertical and anteroposterior GRFs with increase in load. Left and right feet GRF data in corresponding load conditions were significantly different in anteroposterior plane. No significant change was observed in the temporal components of support phase of gait. Changes in impulse parameter were observed in the anteroposterior and vertical planes while carrying load greater than 23 and 16.6% of BW for the right foot and left foot, respectively. Result indicates that smaller magnitudes of loads produced kinetic changes proportional to system weight, similar to heavier loads with the possibility of increased injury risk. Observed smaller asymmetric changes in gait may be considered as postural adjustment due to load. Unique physical characteristics of Indian soldiers and the probable design shortcomings of the existing backpack might have caused significant changes in GRF and peak impulse during smaller load carriage.     

Electroseparation of an antibacterial peptide fraction from snow crab by-products hydrolysate by electrodialysis with ultrafiltration membranes

Recently, a snow crab by-products hydrolysate has demonstrated antibacterial properties due to a peptide with a molecular weight of about 800 Da, but only at high concentration. Consequently, peptide hydrolysate has been fractionated to obtain peptides in a more purified form. The aim of this work was to separate a snow crab by-products hydrolysate by electrodialysis with ultrafiltration membranes (EDUF). EDUF, which allows separation of molecules according to their charges and molecular weights, was used to recover and concentrate the active antibacterial fraction. Two different ultrafiltration membranes (20 and 50 kDa) and two electrical field strengths (2 and 14 V/cm) were used as separation parameters. After EDUF separation, the 300-600 Da peptide molecular weight range was the most recovered with an abundance of 94%. Moreover, fractionation at 14 V/cm with ultrafiltration membranes of 50 kDa allowed the recovery of an anionic fraction which showed antibacterial properties on Escherichia coli ATCC 25922 and Listeria innocua HPB 13.