The reaction ensemble method for the computer simulation of chemical and phase equilibria
The reaction ensemble method for the computer simulation of chemical and phase equilibria
复制标题
化学和相平衡计算机模拟的反应系综方法
DOI：
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发表时间：
1999
期刊：
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通讯作者：
B. Triskaa
中科院分区：
文献类型：
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作者：
B. Triskaa
我们提出了一种新的有效的Monte Carlo方法的分子为基础的计算机模拟的化学系统进行任何组合的反应和相平衡。该方法只需要一个知识的物种分子间的潜力和理想的气体性质，除了规范的系统化学计量和热力学约束。它避免了化学势和逸度的计算，这与用于相平衡模拟的吉布斯系综方法的情况类似。该方法的简单性允许其容易地用于涉及任何数量的同时化学反应、不保存分子总数的反应以及在相内或相之间发生的反应的情况。该方法的基本理论，它与其他方法的关系进行了讨论，并说明了几个简单的例子系统的应用程序。
We present a new efficient Monte Carlo method for the molecular-based computer simulation of chemical systems undergoing any combination of reaction and phase equilibria. The method requires only a knowledge of the species intermolecular potentials and their ideal-gas properties, in addition to specification of the system stoichiometry and thermodynamic constraints. It avoids the calculation of chemical potentials and fugacities, as is similarly the case for the Gibbs ensemble method for phase equilibrium simulations. The method’s simplicity allows it to be easily used for situations involving any number of simultaneous chemical reactions, reactions that do not conserve the total number of molecules, and reactions occurring within or between phases. The basic theory of the method is presented, its relationship to other approaches is discussed, and applications to several simple example systems are illustrated.