Computer Simulation of Chemical Dynamics

韦恩州立大学的William Hase得到了理论与计算化学项目的资助，继续他对化学系统动力学的计算。具体的研究体系有：(1)氧原子与烷基硫酸盐自组装单层的反应，(2)甲烷单加氧酶催化甲烷羟基化反应，(3)气相亲核取代反应动力学，(4)烷基硫酸盐自组装单层的稀有气体散射，(5)碰撞和表面诱导解离激活肽离子，(6)碰撞诱导氩稀有气体原子从铂表面解吸甲烷。经典和量子力学的方法都将被适当地使用，并被整合到他的VENUS计算机程序中。轨迹的计算将用于研究原子与自由分子和自组装表面的散射和反应以及这些表面的脱附。这些研究将扩展到包括肽的激活和酶催化的反应，这些酶具有生物学意义。为这些研究开发的计算机程序将提供给科学界，以便研究范围广泛的系统。

William Hase of Wayne State University is supported by a grant from the Theoretical and Computational Chemistry Program to continue his calculations on the dynamics of chemical systems. Specific systems for investigation are: (1) reactions of oxygen atoms with alkyl thiolate self-assembled monolayers, (2) enzyme catalyzed hydroxylation of methane by methanemonooxygenase, (3) dynamics of gas-phase nucleophilic substitution reactions, (4) rare gas scattering by alkyl-thiolate self-assembled monolayers, (5) activation of peptide ions by collision and surface induced dissociation and (6) collision induced desorption of methane from platinum surfaces by argon rare gas atoms. Both classical and quantum mechanical approaches will be used as appropriate and incorporated into, or interfaced with, his VENUS computer program.Calculations of trajectories will be used to investigate the scattering and reactions of atoms with free molecules and self-assembled surfaces and desorption from those surfaces. The studies will be extended to include activation of peptides and reactions catalyzed by enzymes which have biological implications. The computer programs developed for these studies will be made available to the scientific community so that a wide range of systems can be studied.