MOLECULAR DYNAMICS STUDY ON REAGENT DENSITY DEPENDENCE AND TEMPERATURE-PRESSURE EFFECT IN SOLUTION CHEMICAL REACTIONS

(1)结合MonteCarlo方法、分子动力学方法和统计微扰方法，计算了溶液中几个感兴趣的化学反应体系的自由能超曲面上的力场. (2)将2001年完成的随机偏微分方程的数值算法编写成程序，用于求解一个量子-经典混合反应系统的运动方程。(3)通过用自由能梯度法计算溶液中的自由能分布，阐明了溶液中的微观反应动力学，特别是Menshutkin反应，并解释了一些典型的反应特征. (4)在研究期结束时，关于溶液中几种化学反应的自由能分布的几个结果发表在几个重要会议上，例如，日本化学会年会。此外，它们被收集并作为几篇研究文章发表，如下节所述，即，11参考文献。

(1) Combining Monte Carlo method, Molecular Dynamics method and the statistical perturbation method, the force fields on the free energy hypersurface were calculated for several interesting chemically reacting systems in solution.(2) The numerical algorythm of stochastic partial differential equation that the head investigator completed in 2001, was coded to develop a program to solve a simultaneous equations of motion for a quantum-classical mixed reacting system.(3) We have clarified the microscopic reaction dynamics in solution, especially for Menshutkin reaction, and explained some typical characteristics by calculating the free energy profile along the intrinsic reaction coordinate, which was executed by the free energy gradient method.(4) At the end of the research term, several results with respect to the free energy profiles for several chemical reactions in solution, were published in a few important meetings, e.g., the annual meetings of Japan Chemical Society. Further, they were collected and published as several research articles as described in the following section, i.e., 11 REFERENCE.