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.

我们对高密度立方冰进行了路径积分分子动力学模拟，其中每个原子核都是量子化的。在低温和高密度下，原子的量子效应对这种冰的静态性质已经被揭示出来。研究发现，当立方冰结构在压缩条件下坍缩成高密度的非晶态时，原子的量子性质对维持冰的晶格结构起着至关重要的作用。我们发现氢原子位于两个相邻氧原子之间的中点处存在非零概率分布。