钛酸钾品须填充UHMWPE复合材料的摩擦磨损性能研究

用钛酸钾晶须(PTW)对超高摩尔质量聚乙烯(UHMWPE)进行填充改性,考察了复合材料的摩擦磨损性能,研究了其结晶情况,观察了磨损表面形貌并分析了其机理.结果表明随着PTW用量的增加,复合材料的硬度、结晶度以及维卡软化点都有所增大.PTW提高了复合材料的耐磨性,但摩擦系数有所上升.PTW的加入使得UHMWPE的磨损机理从黏着磨损和塑性变形改变成疲劳磨损和轻微的塑性变形,提高了其抗磨粒磨损的性能.     

UHMWPE／Epoxy冻胶体系的流变行为研究

研究了环氧树脂(Epoxy)加入后对超高分子质量聚乙烯(UHMWPE)稳态表观粘度、粘流活化能以及复数模量和粘度的影响。结果表明,环氧树脂添加量低于1ω,UHMWPE／Epoxy冻胶体系的表观粘度和粘流活化能都低于空白 UHMWPE冻胶体系;当环氧树脂添加量增加至3 ω以后,冻胶体系的表观粘度和粘流活化能均比空白UHMWPE冻胶体系高。     

炭分子筛概述

阐述了炭分子筛分离的原理，并分别从其制备原料、制备方法、产品用途等方面综述了近年来炭分子筛的新进展。     

Molecular dynamics studies of a model polymer-catalyst-carbon interface

Classical molecular dynamics simulations are performed to obtain insights into structural and dynamical behavior of water and O₂ transport through a model polymer membrane, and at the interface of such hydrated polymer with graphite-supported nanocatalyst platinum particles. Water clustering is observed near the membrane hydrophilic sites constituted by sulfonic groups, which due to their affinity with platinum, are located near the metallic surface. It is found that the diffusion of water through the model hydrated polymer membrane depends strongly on the level of membrane hydration due to contribution from various mechanisms whose relative weights change with the degree of hydration. Possible scenarios for O₂ diffusion are also analyzed.     

β-环糊精-氧化石墨烯超分子杂化体的构筑及应用进展

β-环糊精是由7个D-吡喃葡萄糖单元通过α-1,4-糖苷键键连成环的超分子主体分子，“内疏水、外亲水”的独特结构赋予了其优异的分子识别能力；氧化石墨烯类材料凭借其优良特性成为近几年的研究热点。由β-环糊精和氧化石墨烯构筑的超分子杂化体在兼具二者特有性能的基础上又有新功能的引入。本文综述了β-环糊精-氧化石墨烯超分子杂化体的构筑方式，按二者间的连接方式，分别为共价键和非共价键两种连接方式，其中通过共价键连接是目前最主要的构筑方式；此外对β-环糊精-氧化石墨烯超分子杂化体的特征和表征进行了简述。同时对β-环糊精-氧化石墨烯超分子杂化体在水污染处理、电化学检测、药物控释和催化等领域的应用进展进行了综述。最后对该超分子杂化体在构筑和应用上的发展趋势进行了展望。     

Combination of computational prescreening and experimental library construction can accelerate enzyme optimization by directed evolution

Chiral compounds can be produced efficiently by using biocatalysts. However, wild-type enzymes often do not meet the requirements of a production process, making optimization by rational design or directed evolution necessary. Here, we studied the lipase-catalyzed hydrolysis of the model substrate 1-(2-naphthyl)ethyl acetate both theoretically and experimentally. We found that a computational equivalent of alanine scanning mutagenesis based on QM/MM methodology can be applied to identify amino acid positions important for the activity of the enzyme. The theoretical results are consistent with concomitant experimental work using complete saturation mutagenesis and high-throughput screening of the target biocatalyst, a lipase from Bacillus subtilis. Both QM/MM-based calculations and molecular biology experiments identify histidine 76 as a residue that strongly affects the catalytic activity. The experiments demonstrate its important influence on enantioselectivity.     

吸收剂量对二甲基硅橡胶与甲基乙烯基硅橡胶分子量和凝胶含量的影响

将ＧＰＣ和特性粘数［η］测定相结合，在室温和－７８℃下，用Ｃｏ~（６０）辐射源辐照，研究了二甲基硅橡胶（ＭＱ，吸收剂量２．０５×１０~３～３．９７×１０~４Ｇｙ）和甲基乙烯基硅橡胶（ＭＶＱ，吸收剂量１０~２～１０~４）分子量和凝胶含量的变化。结果表明，辐照ＭＶＱ较辐照ＭＱ易生成凝胶，在凝胶点前的较低吸收剂量时，溶胶的分子量出现极大值，分子量分布曲线呈单峰；随吸收剂量的增加，分子量分布变窄，分子量降低；出现凝胶的吸收剂量，ＭＱ大约是ＭＶＱ的１０倍。辐照ＭＱ时，凝胶点前的溶胶的分子量分布曲线为双峰，并随吸收剂量的增加，双峰消失，分子量下降；在凝胶点时，分子量出现极大值。     

Al ionic radius influence on molecular dynamics simulations ofγ-Al2O3

Molecular dynamics (MD) simulations of-Al₂O₃, using a pairwise additive interaction potential of Pauling's type with four different radii for aluminum atoms, were analysed in order to determine the influence of the radius on the modification of coordination numbers of A1 relative to the ideal structure, at two different temperatures of 300 and 1500 K. It is found that the best choice is the radius of penta-coordinated aluminum, reproducing structural and vibrational properties of the compound in excellent agreement with experimentally observed properties.