液体和流体混合物的热力学从动力学蒙特卡洛角度看
1Ioffe Institute, 26 Polytechnicheskaya, St. Petersburg, 194021, Russian Federation. eustinov@mail.ioffe.ru.
Physical chemistry chemical physics : PCCP
|October 4, 2023
概括
这项研究使用扩展的大法典动力学蒙特卡洛 (GC-kMC) 方法模拟二进制混合物,揭示密集混合物的非线性部分压力,并在蒸汽-液体平衡预测中实现高精度.
科学领域:
- 热力学是一种热力学.
- 统计力学 统计力学
- 计算化学计算化学
背景情况:
- 传统模型往往简化了二元混合物的行为,特别是在蒸汽-液体平衡附近.
- 需要一种通用的方法来准确地捕捉不同阶段的热力学特性.
研究的目的:
- 开发和验证用于模拟二进制混合物的扩展大规律运动蒙特卡洛 (GC-kMC) 方法.
- 为了研究二进制系统的热力学特性 (化学潜力,吉布斯自由能量,).
- 为不同分子对潜力提出一个通用方案.
主要方法:
- 使用了一个扩展的大法典运动蒙特卡洛 (GC-kMC) 方法.
- 在一个统一的模拟单元中模拟一个二进制混合物 (Ar-Kr) 在各种温度下.
- 采用了一种用于不同分子对潜力的新方案.
主要成果:
- GC-kMC方法准确地复制了Ar-Kr的实验压力组成图,超过了以前的文献准确度.
- 获得的化学电位,压力和内部能量的值高精度地满足了吉布斯-杜赫姆方程.
- 证明密集的超临界气体混合物的部分压力是构成的非线性函数.
结论:
- 开发的GC-kMC方法为研究二进制混合物热力学提供了更一般,更准确的框架.
- 这项研究强调了偏离理想行为,即使在像Ar-Kr这样的系统中,特别是在部分压力方面.
- 这些发现对理解和预测复杂流体混合物的行为有意义.
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