用SPC/E原子间相互作用势模拟液态水
Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential
摘要：
反向蒙特卡罗模拟液态水，一个中子和一个X射线衍射数据集的基础上，也适用于最流行的原子间的潜力，SPC/E，水，已执行。SPC/E水分子的严格刚性几何必须稍微放松，以便能够产生与两组实验数据的良好拟合。在最终的颗粒配置，规则形状的水分子和直氢键角被发现是一致的衍射结果。它已被证明，明确使用RMC中的原子间相互作用势在未来的水和水溶液的结构建模中发挥作用。
英文摘要：
Reverse Monte Carlo modeling of liquid water, based on one neutron and one X-ray diffraction data set, applying also the most popular interatomic potential for water, SPC/E, has been performed. The strictly rigid geometry of SPC/E water molecules had to be loosened somewhat, in order to be able to produce a good fit to both sets of experimental data. In the final particle configurations, regularly shaped water molecules and straight hydrogen bonding angles were found to be consistent with diffraction results. It has been demonstrated that explicit use of interatomic potentials in RMC has a role to play in future structural modeling of water and aqueous solutions.
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