论文标题
反应性系统的路径热力学描述的有效性：微观模拟
Validity of path thermodynamic description of reactive systems: Microscopic simulations
论文作者
论文摘要
反应性系统的传统随机建模限制了相关路径热力学的适用性，涉及每个观察到的组成变化的起源的单个基本反应的系统。最近提出了一种替代的随机建模来克服这一限制。这两种模拟反应性系统原则上是不兼容的。因此，出现了关于选择适当类型的建模类型的问题。在没有足够准确的实验结果的情况下，解决此问题的一种方法是通过微观模拟反应性流体的模拟，通常基于Boltzmann限制中的硬球动力学。在本文中，我们表明，通过此类模拟获得的结果明确确认了传统随机建模的预测，使最近提出的替代方案无效。
Traditional stochastic modeling of reactive systems limits the domain of applicability of the associated path thermodynamics to systems involving a single elementary reaction at the origin of each observed change in composition. An alternative stochastic modeling has recently been proposed to overcome this limitation. These two ways of modeling reactive systems are in principle incompatible. The question thus arises about choosing the appropriate type of modeling to be used in practical situations. In the absence of sufficiently accurate experimental results, one way to address this issue is through the microscopic simulation of reactive fluids, usually based on hard-sphere dynamics in the Boltzmann limit. In this paper, we show that results obtained through such simulations unambiguously confirm the predictions of traditional stochastic modeling, invalidating a recently proposed alternative.
