期刊
JOURNAL OF CHEMICAL PHYSICS
卷 114, 期 18, 页码 8064-8067出版社
AMER INST PHYSICS
DOI: 10.1063/1.1359183
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The properties of heavy water are of interest in different disciplines. The simulation of such a substance, particularly in comparison with ordinary water, requires an appropriate interaction potential that allows the simulations of large systems. The potential presented in this work is an efective three-point charge potential type based on the well-known simple point charges/extended model and is named simple point charges/heavy water (SPC/HW). Molecular dynamics simulation done with the SPC/HW potential shows a good agreement with the experimental values for several properties. (C) 2001 American Institute of Physics.
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