高温和高压液态水中的结构转变:来自分子模拟的证据
Ioannis Skarmoutsos1, Fausto Martelli2,3, Elvira Guardia4
1Laboratory of Physical Chemistry, Department of Chemistry, University of Ioannina, 45110 Ioannina, Greece.
The Journal of chemical physics
|February 4, 2026
概括
分子动力学模拟揭示了液态水在高压下发生的两个不同的结构转变. 这些变化显著改变了键网络和动态.
科学领域:
- 物理化学 物理化学
- 计算物理 计算物理
背景情况:
- 了解液态水在压力下的行为至关重要.
- 水具有复杂的结构和动态特性.
研究的目的:
- 在50 MPa的液态水中研究结构过渡.
- 分析局部结构,动力学和的变化.
主要方法:
- 经典的分子动力学模拟.
- 使用了TIP4P-2005水潜力模型.
- 模拟涵盖了广泛的温度范围,直至接近临界的条件.
主要成果:
- 在423.15K和498.15K左右确定了两个不同的结构过渡.
- 观察到局部结构描述符和键网络的显著变化.
- 发现了分子间振动和 librational 动态的变化.
结论:
- 液态水表现出压力诱导的结构重组.
- 这些转变会影响水的动态和热带性质.
- 这些发现为水的相位行为提供了洞察力.
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