伦纳德-斯流体同态行为的波模型和分子动力学模拟:过度和高温限制行为行为
D M Heyes1, D Dini1, S Pieprzyk2
1Department of Mechanical Engineering, Imperial College London, Exhibition Road, South Kensington, London SW7 2AZ, United Kingdom.
The Journal of chemical physics
|December 13, 2023
概括
这项研究扩展了和模型,以预测液体和超临界流体在同位体沿线的行为,使用简单的分析表达式. 该模型准确地预测了热力学属性,并通过分子动力学模拟进行验证.
科学领域:
- 计算物理学的计算物理.
- 热力学是一种热力学.
- 统计力学就是统计力学.
背景情况:
- 液体和超临界流体的行为是复杂的.
- 预测热力学特性需要准确的模型.
研究的目的:
- 扩展亨奇曼的和模型,以预测沿同态的热力学行为.
- 为等态直线开发简单的分析表达式.
- 将模型预测与分子动力学 (MD) 模拟进行比较.
主要方法:
- 扩展了亨奇曼的近似波模型.
- 对于等态线的衍生分析表达式.
- 采用了分子动力学 (MD) 模拟.
- 对比了四种计算过量的方法.
主要成果:
- 为需要最小输入的等态线开发了准确的分析表达式.
- 发现小步MD方法提供了与模型的最佳一致性.
- 确定了热力学集成作为计算过量的最有效方法.
- 证实了T-1/2对高温下的热力学特性依赖的理论预测.
结论:
- 扩展波模型为等态线提供了准确的预测.
- 热力学集成是计算过度的最有效方法.
- 高温行为的理论预测通过模拟来验证.
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