A study of path integral simulation on anomalous phases of ice induced by the quantum effect of hydrogen atom

氢原子量子效应引起的冰反常相的路径积分模拟研究

• 批准号: 23654149
• 负责人: KINUGAWA Kenichi
• 金额: $ 1.91万
• 依托单位: Nara Women's University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Challenging Exploratory Research
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011 至 2012
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23654149/
• 关键词: 低温; 化学物理; 分子動力学; 経路積分; 氷; 量子効果; シミュレーション

We have carried out the path integral molecular dynamics simulations of high-densitycubic ice where each atomic nucleus is quantized. Thequantum effect of atoms on the static properties has been revealed in this ice at low temperatures and high densities. It has been found that the quantum nature of atoms plays an essentialrole to maintain the ice lattice structure while the cubic ice structure is collapsed under compressed conditions to become a high density amorphous statewhich the simulationstarting from the ice configuration eventually reaches. We have found that there is non-zero distribution probability at which hydrogen atoms are located at the midpoints between two neighboring oxygen atoms.

我们已经对高密度齿冰进行了路径积分分子动力学模拟，其中每个原子核被量化。在低温和高密度下，原子对静态特性的晶状体作用已显示出来。已经发现，原子的量子性质起着保持冰晶格结构的必需条件，同时在压缩条件下倒塌了立方冰结构，以成为高密度的无定形状态，从冰构型中开始模拟最终到达。我们发现，氢原子位于两个相邻氧原子之间的中点存在非零的分布概率。