Comparison of 9 classical interaction potentials of liquid water: Simultaneous Reverse Monte Carlo modeling of X-ray and neutron diffraction results and partial radial distribution functions from computer simulations

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• 作者：Zsuzsanna Steinczinger^a ; Pá ; l Jó ; vá ; ri^b ; Lá ; szló ; Pusztai^b ; ^{pusztai.laszlo@wigner.mta.hu}
• 关键词：Liquid water ; Inter-atomic potentials ; X-ray diffraction ; Neutron diffraction ; Partial radial distribution functions ; Reverse Monte Carlo modeling
• 刊名：Journal of Molecular Liquids
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：228
• 期：Complete
• 页码：19-24
• 全文大小：480 K
• 卷排序：228

文摘

4 diffraction data sets and 9(+ 1) interatomic potentials for liquid water are combined. 2 experimental structure factors and the O-O, O-H and H-H partial g(r)-s in each RMC run. The BK3 and the TIP4P/2005 water potentials are promoted for structural modeling of water. X-ray diffraction data that take water molecules as single scattering centres are promoted.