| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To provide a molecule formation simulation method and program that automatically simulate the formation of a molecule having a layer structure involving van der Waals potential. <P>SOLUTION: The computerized molecule formation simulation method calculates bonding potentials of covalent bonds of target element atoms at each time point of a molecular dynamics simulation by means of a processor, determines and clusters the bonds of the target element atoms while removing catalytic atoms growing the target element atoms and the target element atoms in contact with the catalytic atoms, calculates van der Waals potentials only among different clusters resulting from the clustering, which are assumed to be single layers, and automatically simulates and displays the formation of a molecule having a layer structure involving van der Waals potential according to the calculated bonding potentials and van der Waals potentials. <P>COPYRIGHT: (C)2008,JPO&INPIT</p> |
