工业用PET及PA纤维模量-应变曲线的分析

通过拉伸试验数据得到应力—应变曲线和模量-应变曲线可以更全面地反映纤维的力学性能。PET及PA的模量—应变曲线都是明显的双峰曲线。结合拉伸过程中PET纤维内部结构的变化解释PET纤维的特征模量—应变曲线，并讨论如何提高持续使用应变范围的模量问题。PET模量—应变曲线上的第一个模量峰为初始模量，标志着无定形区缠结网的破坏；无定形区蜷曲大分子伸直时模量较低，导致出现模量低谷；由于伸直的缚结大分子模量较高，出现了第二个模量峰。     

带电胶体系统固液相变的分子动力学研究

在修正Yukawa相互作用的基础上，采用常温分子动力学方法数值研究了带电胶体系统的大离子屏蔽效应和多分散性效应对其固液边界的影响．研究结果发现，在屏蔽长度较大时，固液相变曲线出现了明显偏差．初步定性认为这种相边界偏差现象来自于系统多体效应的增强．另外，数值研究了固液相变时键接取向序参数的变化．     

Alcohol dehydrogenase 2 is a major hepatic enzyme for human retinol metabolism

The metabolism of all-trans- and 9-cis-retinol/ retinaldehyde has been investigated with focus on the activities of human, mouse and rat alcohol dehydrogenase 2 (ADH2), an intriguing enzyme with apparently different functions in human and rodents. Kinetic constants were determined with an HPLC method and a structural approach was implemented by in silico substrate dockings. For human ADH2, the determined K_m values ranged from 0.05 to 0.3 μM and k_cat values from 2.3 to 17.6 min⁻¹, while the catalytic efficiency for 9-cis-retinol showed the highest value for any substrate. In contrast, poor activities were detected for the rodent enzymes. A mouse ADH2 mutant (ADH2Pro47His) was studied that resembles the human ADH2 setup. This mutation increased the retinoid activity up to 100-fold. The K_m values of human ADH2 are the lowest among all known human retinol dehydrogenases, which clearly support a role in hepatic retinol oxidation at physiological concentrations. Received 12 October 2006; received after revision 6 December 2006; accepted 8 January 2007     

氢键分子系统的二分量孤子偶模型中的非谐特性

以氢键分子系统中二分量孤子模型为基础，采用直接微扰方法，研究了氢键系统中非谐相互作用下扭结孤子偶的运动特性，获得了3次方到4闪方非谐项古孤子偶的非对称解，计算了源于非谐项下孤子偶的能量，与实验观察相一致。     

水分子振动逆问题研究

在ＨＯＨ角弯曲柔度极大的条件下，计算得到了能完全准确预测Ｄ＿２Ｏ分子简正频率的Ｈ＿２Ｏ分子柔度，并讨论了Ｈ＿２Ｏ分子的简正模式。     

Simulation and Experimental Analysis of Super High-Speed Grinding of Ductile Material

This study aims to reduce the work-affected layer of the machined surface by carrying out the grinding at the speed over static pr o pagation speed of plastic wave of ductile materials and also aims to clarify suc h super high-speed machining mechanism.This paper reports on the result obtain ed through the molecular dynamics simulations and experiments on the super-spee d grinding below and beyond static propagation speed of aluminum.From the simul ation results,it is verified that the plastic deformation ...     

拓扑分子格的弱分离公理

本文是文［１］的继续，我们以Ｑ－远域为工具，首先引入和研究了拓扑分子格的ＳＴｉ分离公理（ｉ＝－１，０，１，２，３，４）。其次我们引入了Ｓ－不定序同态和Ｓ－同胚序同态等概念，给出了它们的若干特征性质。最后我们得到了各种ＳＴｉ分离公理是Ｓ－同胚序同态下保持不变的性质。     

Molecular dynamics study on the structure I helium hydrate

A 368- water molecule structure I gas hydrate, encased by the number of helium (He) molecules ranging from two to twenty-two, are calculated by molecular dynamical simulations. The potential TIP4P (transferable intermolecular potentical with four sites) is used for water interactions and Lennard-Jones for He-He and He-water interactions. He molecules do not affect the water lattice and can stabilize the hydrate when their concentration is small. A trough signature of He encased is found at 80～90 meV in the phonon density of states. He molecules prefer to be more off-center in 51262 cages. Heavier isotope He are energetically favorable to be filled in cages.     

不对称D—A反应区域选择性及其理论解析

本文以教学研究为基础,系统研究不对称D—A反应区域选译性规律,并运用前线分子轨道理论,采用图解量子化学方法予以理论解析。