Quasi-Classical Trajectory Study on Ar＋H2＋/D2＋/T2＋ Reactions

In order to explore the isotope effect on stereo dynamics, we investigate the trajectory calculations of Ar＋H2＋/D2＋/T2＋ and Ar＋T2＋ reactions on the ab initio potential energy surface constructed by us and calculate the distributions of product polarization P（θr）, P（r） and four generalized polarization-dependent differential cross-sections. The product rotational alignment parameters （P2（j＇ · k）） for the title reactions are compared and discussed with mass factors. Furthermore, the angular distributions of the product rotational vectors in the form of polar plot in θr and r are presented. The results indicate that the stereo dynamics properties of the title reactions are sensitive to the mass factor.     

He+H2+ HeH++H反应的从头算势能面"

运用多参考组态相互作用（MRCI）方法及aug-cc-pv5z基组构造了HeH2+体系基态（1 ）从头算势能面。采用多体展开法共拟合了8840个能量点,拟合误差为0.0677Kcal/mol。基于新势能面,采用准经典轨线方法计算了碰撞能在0-2 eV范围内的积分反应截面,计算结果与实验结果符合较好。     

DISTORTED WAVE CORRECTION OF CENTRIFUGAL SUDDEN WAVE PACKET APPROXIMATION

A distorted wave procedure is employed to correct the centrifugal sudden wave packet approximation, and the accurate results compared with the standard close coupling method for m-dependent integral cross sections for short- and long- range Ar+N₂ potentials at E=O.O258eV are obtained only by using the second-order corrections to the CSWP wave function.     

抑制剂8CA与脂肪细胞脂肪酸结合蛋白(A-FABP)结合模式的分子动力学研究

摘要：脂肪细胞脂肪酸结合蛋白A-FABP(Adipocyte fatty-acid binding protein)是治疗脂质调节生物过程相关疾病的重要靶标. 分子动力学模拟和MM-PBSA方法被采用研究抑制剂8CA与A-FABP结合模式. 研究结果表明静电相互作用和范德华作用驱动了抑制剂8CA与A-FABP的结合。基于残基的能量分解表明抑制剂8CA与R126间的极性相互作用为抑制剂与A-FABP的结合提供了重要贡献. 该残基与8CA的相互作用较好地稳定了抑制剂与A-FABP复合物的稳定性. 我们期望这个研究能为治疗炎症、动脉硬化和代谢病药物设计提供一定的理论指导。     

Quantum dynamics of dissociative adsorption of H_2 and D_2:The time-dependent wave packet method

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D＋CH4反应的SVRT含时波包理论研究

基于Jordan和Gilbert势能面,用SVRT(semirigid vibrating rotor target)模型,对D＋CH4反应进行了含时波包动力学研究,计算得到了不同初始振动转动态的总反应几率、积分散射截面和热速率常数.计算结果与H＋CH4反应进行了比较和讨论.反应几率随平动能的变化曲线呈现出显著的量子共振特性.通过对j=0时,v=0、1、2的反应几率的计算,看出H－CH3的振动激发极大地提高了反应几率,而反应阈能明显降低,说明反应分子的振动能对分子的碰撞反应有重要贡献.对v=0时,j=0、1、2、3的反应几率的计算,得出转动量子数j的增大也会使反应几率有较大的提高,但反应阈能基本不变.     

分子动力学研究抑制剂pDI6W与MDM2的相互作用机制

p53-MDM2相互作用已经成为治疗癌症药物设计的重要靶标。本文采用分子动力学模拟和MM-PBSA(molecular mechanics-Possion-Boltzmann surface area)方法计算了肽类抑制剂pDI6W与MDM2的结合自由能,结果证明范德华作用是pDI6W与MDM2结合的主要力量。相关矩阵的计算结果表明pDI6W的结合主要诱导了MDM2内部的反相关运动。基于成对残基的自由能分解计算不仅证明pDI6W的5个残基Phe19′, Trp22′, Trp23′, Leu26′和Thr27′能够与MDM2产生较强的相互作用,而且确认了CH-π, CH-CH和π-π相互作用驱动了pDI6W在MDM2疏水裂缝中的结合。这为抗癌药物的设计提供了理论上的指导。     

N+离子注入聚四氟乙烯表面改性研究

在剂量为1×1014-1×1017ions/cm2的范围内,在不同的温度条件下,用能量为160keV氮离子对PTFE表面进行注入处理,处理后的样品用可见(514.5nm)和傅里叶红外(1064nm)拉曼(Raman)光谱以及扫描电镜和x射线能谱仪进行检测.实验结果表明低剂量注入可以增强PTFE晶体结构的取向和有序性;中等剂量时溅射损失效应明显,表面粗糙度加大:高剂量注入时微观结构强烈地变化并生成CC双键,导致表面碳化.另外温度对表面改性效果有很大的影响.刻蚀率和表面的微观结构的变化随着温度的升高而增强.离子注入前,用喷射技术使样品覆盖一层150nm的金膜,薄膜的黏结性和硬度用划痕和透明胶带测试配合扫描电镜进行分析.分析结果表明,黏结性在注入剂量为10\{14\}ions/cm2时明显增强,这个结果与表面亲水性测量结果是一致的.但表面硬度只在温度为180℃时才得到了增强.     

Influence of ambient pressure on properties and expansion of laser-induced plasma

A Nd:YAG pulsed laser is used to ablate HgCdTe target at different ambient pressures, the emission spectrum is detected by a time- and space-resolved diagnostic technique. It is found that the characteristics of time-resolved emission spectra are influenced by the pressure of background gas. A theoretical model is developed to investigate expansion mechanism of plasma, the time evolution of the propagation distances and the velocities of plasma plume are calculated by the model at pressures of 1.01×105, 1000, and 5 Pa, respectively. The calculated results are well consistent with the experimental data.     

Time-Dependent Quantum Dynamics of T＋CH4 → CH3＋HT Reaction

Reaction probability, cross section and rate constant are studied for polyatomic reaction T CH4 → CH3 HT using the semirigid vibrating rotor target (SVRT) model. The numerical calculation for the reaction system is carried out using the time-dependent wavepacket method, and the wavepacket is propagated by the splitoperator method. The calculation exhibits a variety of features that can be used for comparison with future experimental investigations. The reaction probability as a function of the translational energy shows slight oscillatory structures, similar to those observed in H abstraction reactions H H2 and H CH4. The comparisons with the H CH4 reaction are described.