液体-液体交叉在水模型:局部结构与键的动力学
Anatolii V Mokshin1, Roman V Vlasov1
1Department of Computational Physics, Kazan (Volga Region) Federal University, Kazan 420008, Russia.
The journal of physical chemistry. B
|February 27, 2024
概括
水在液态阶段表现出多态性,在TIP4P/2005模型中发现了明显的液体-液体交叉. 这种交叉方式显著改变了分子动力学和键动力学.
科学领域:
- 热力学是一种热力学.
- 物理化学 物理化学
- 计算流体动力学的流体动力学.
背景情况:
- 液体中的多态性,特别是水,在相位图的热力学区域内具有独特的局部结构.
- 了解液态多态是解释水异常性质的关键.
研究的目的:
- 在TIP4P/2005水模型中调查液体-液体交叉的存在和特征.
- 分析这种交叉对水的结构,动态和结特性的影响.
主要方法:
- 利用TIP4P/2005水模型的分子动力学模拟.
- 分析了局部顺序参数,自我扩散系数和键动力学.
主要成果:
- 在TIP4P/2005水模型的相位图中,在大约3150 ± 350 atm时,确定了一个光滑的液体-液体交叉线.
- 观察到分子动态的显著变化,自我扩散系数在交叉点附近达到峰值.
- 检测到键动态的变化,包括平均寿命和协调数动态的变化.
结论:
- TIP4P/2005的水模型显示了液体-液体交叉,表明了具有不同局部排序的独特热力学区域.
- 这种交叉极大地影响了水的动态和结构性质,包括键的行为.
- 自由能源景观概念为解释与协调数相关的键动态提供了一个框架.
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