Computer Simulation of Chemical Dynamics

韦恩州立大学的威廉·哈斯得到了理论和计算化学项目的资助，继续他对化学体系动力学的计算。具体的研究系统包括：(1)氧原子与烷基硫醇自组装单分子膜的反应，(2)酶催化甲烷在甲烷单加氧酶作用下的羟基化反应，(3)气相亲核取代反应的动力学，(4)烷基硫醇自组装单分子膜对稀有气体的分散，(5)多肽离子的碰撞活化和表面诱导解离，以及(6)碰撞诱导稀有气体原子从铂表面解吸甲烷。经典和量子力学方法都将被适当地使用，并被整合到他的金星计算机程序中，或与之交互。轨迹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，以及从这些表面上的解吸。这些研究将扩大到包括具有生物学意义的多肽的激活和由酶催化的反应。为这些研究开发的计算机程序将向科学界提供，以便能够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.