In this paper we demonstrated genetic algorithm simulations of n-alkanes as the simplest organic materials by using AMBER potential. The calculated structures of one molecule of n-alkanes were agreed with well-known structures. We also calculated the stable structures of crystallized n-alkanes to predict statically both the densities and the melting latent heats. Numerical simulations of crystallization are rather time consuming process, but the present simulation can calculate the stable structure of a crystallized material in short time. Densities were calculated directly from the stable structures, and those were agreed with reported values quanititatively. Melting latent heats were estimated from the energy of one molecule for rotating in the crystal. The melting latent heats were over-estimated by about 10 percent. Densities and melting latent heats were predicted only by using the present simple numerical simulations.
|Number of pages
|Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
|Published - Feb 2005
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Mechanical Engineering