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Molecular dynamics simulation of diffusivity |
| LIU Juanfang, ZENG Danling, LI Qin, GAO Hong |
| Power Engineering Department, Chongqing University; |
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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
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Issue Date: 05 September 2008
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Jorgensen W L . Transferable intermolecular potential functions for water, alcoholsand esters. Application to Liquid Water,JACS, 1981, 103–335
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| 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)
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| 3 |
Berendsen H J C, Postma J P M, Gunsteren W F, et al.. Intermolecular forces. Reidel: Dordrecht, 1981, 331
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Rapaport D C . The art of molecular dynamics simulation. Cambridge: Cambridge UniversityPress, 1995
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