在超冷静的斯蒂林格-韦伯中,在液体-液体过渡和Widom线上的结构变化的分析
Yagyik Goswami1, Fausto Martelli2,3, Srikanth Sastry1
1Theoretical Sciences Unit and School of Advanced Materials, Jawaharlal Nehru Centre for Advanced Scientific Research, Rachenahalli Lake Road, Bengaluru-560064, India.
The journal of physical chemistry. B
|June 21, 2023
概括
超冷在它的液体-液体过渡或Widom线上表现出最大的结构异质性. 这一发现通过详细的结构分析揭示出来,反映了水.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学是一种材料科学.
- 计算化学是一种计算化学.
背景情况:
- 超冷液体表现出复杂的相位行为,包括液体-液体过渡.
- 维多姆线表示液体中最大压缩性和特定热量的区域.
- 了解这些过渡过程中的结构变化对于材料科学至关重要.
研究的目的:
- 为了研究超冷的结构变化在压力跨越液体-液体过渡或Widom线.
- 分析键网络中环和原子集群 (LDL和HDL类) 的统计数据.
- 为了比较与水的结构异质性.
主要方法:
- 用的斯蒂林格-韦伯电位进行分子动力学模拟.
- 对对相关函数和债券定向顺序的分析.
- 对环状结构和低密度/高密度液态原子集群的统计分析.
主要成果:
- 在跨越液体-液体过渡或Widom线时观察到最大的结构异质性和挫折.
- 结构特征的同轴温度变化清楚地表明了这种异质性.
- 当将的行为与水的行为进行比较时,注意到了细节上的差异.
结论:
- 超冷,像水一样,在其液体-液体过渡/Widom线上显示出显著的结构异质性.
- 该研究提供了关于中液体-液体过渡的微观起源的见解.
- 进一步的研究可以探索在压力下材料特性的影响.
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