在室温下液态水中的压力诱导的结构和介电变化
Yizhi Song1, Xifan Wu1,2
1Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
The Journal of chemical physics
|March 21, 2025
概括
由于密度,高压会增加水的静电介电常数 (ɛ0),但通过扭曲其键网络,会降低柯克伍德相关系数 (GK).
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 计算物理 计算物理
背景情况:
- 水的介电性质对于许多科学和工业应用至关重要.
- 了解压力如何影响这些属性对于准确的建模和预测至关重要.
- 以前的研究表明,水的介电反应中存在复杂的压力依赖行为.
研究的目的:
- 为了研究液态水的压力依赖性介电性质.
- 为了阐明这些压力诱导的变化背后的分子机制.
- 为计算和实验研究提供准确的数据.
主要方法:
- 利用深度神经网络 (DNN) 在密度函数理论 (DFT) 数据上进行训练.
- 在室温下模拟液态水在广泛的压力范围内 (0.11000MPa).
- 分析了静电介电常数 (ɛ0) 和柯克伍德相关系数 (GK).
主要成果:
- 观察到静电介电常数 (ɛ0) 随着压力增加而非线性增加.
- 将 ɛ0 的上升归因于水密度增加和双极波动增强.
- 在压缩下揭示了基克伍德相关系数 (GK) 的下降.
结论:
- 压力显著改变水的介电行为,与实验趋势一致.
- 增加的密度增强了集体二极体波动,提高了e0.0.
- 结网中的结构性扭曲减少了二极相对应,降低了GK.
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