Abstract:Equilibrium molecular dynamics simulation was performed on water to calculate its diffusivity by adopting different potential models. The results show that the potential models have great influence on the simulated results. In addit
出版日期: 2008-09-05
引用本文:
. Molecular dynamics simulation of diffusivity[J]. Frontiers of Energy and Power Engineering in China - Selected Publications from Chinese Universities, 2008, 2(3): 359-362.
LIU Juanfang, ZENG Danling, LI Qin, GAO Hong. Molecular dynamics simulation of diffusivity. Front. Energy, 2008, 2(3): 359-362.
Jorgensen W L . Transferable intermolecular potential functions for water, alcoholsand esters. Application to Liquid Water,JACS, 1981, 103–335
2
Wu Xiongwu, Teng Teng, Li Yigui, et al.. Monte Carlo molecular simulation for the systemof water-methanol. Chemical Journal, 1992, 50: 543 (in Chinese)
3
Berendsen H J C, Postma J P M, Gunsteren W F, et al.. Intermolecular forces. Reidel: Dordrecht, 1981, 331
4
Rapaport D C . The art of molecular dynamics simulation. Cambridge: Cambridge UniversityPress, 1995