.png){kind=icon}
.png){kind=icon}
Return
A powerful computational crystallography method to study ice polymorphism
.png){kind=icon}
OA
AI
DOI：10.1063/1.3593200.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
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 16 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. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3593200]
Keywords:
MOLECULAR-DYNAMICS SIMULATION
RADIAL-DISTRIBUTION FUNCTIONS
WATER
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
Organization
No organization information available