| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To simulate a catalytic reaction at high speed in the range of classical mechanics even if an electron state is changed in accordance with the progress of catalytic reaction or the like. <P>SOLUTION: The simulation method and program are suitably used, for example, in analysis of a gas reaction of catalyst on a crystal surface by molecular dynamics. In this method, a local state of each atom constituting a molecular dynamic model is determined, and a potential function related to each atom is changed based on the local state. The changed potential function is used to determine the state of each atom by an algorithm using molecular dynamics, and the state of the molecular dynamic model is determined based on the state of each atom. Therefore, even if the electron state is changed before and after adsorption, desorption or chemical reaction, the molecular dynamics can be applied while changing the potential function according to the local state. Consequently, a reaction with state change can be simulated at high speed. <P>COPYRIGHT: (C)2008,JPO&INPIT</p> |
