一种研究冰多晶型的强有力的计算晶体学方法
A powerful computational crystallography method to study ice polymorphism
摘要：
采用经典的分子动力学（MD）模拟方法研究了冰晶在不同温度和压力条件下的结构特性。所有的冰晶相分析的计算协议的基础上的聚类方法以下标准MD模拟。MD模拟是通过使用最近发表的经典相互作用潜力的氧和氢在散装水，来自中子散射数据，能够成功地描述复杂的现象，如质子跳跃和键形成/断裂。本研究表明的相互作用势模型的能力，以及描述大多数冰的结构中发现的相图的水和估计的相对稳定性的16个已知的阶段，通过聚类分析从MD模拟获得的多晶型物的模拟粉末图。建议的计算协议是适合自动晶体结构识别。
英文摘要：
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational protocol based on a clustering approach following standard MD simulations. The MD simulations are performed by using a recently published classical interaction potential for oxygen and hydrogen in bulk water, derived from neutron scattering data, able to successfully describe complex phenomena such as proton hopping and bond formation/breaking. The present study demonstrates the ability of the interaction potential model to well describe most ice structures found in the phase diagram of water and to estimate the relative stability of sixteen known phases through a cluster analysis of simulated powder diagrams of polymorphs obtained from MD simulations. The proposed computational protocol is suited for automated crystal structure identification.
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