结合亲和法热力学模拟的特点
Peculiarities of Thermodynamic Simulation with the Method of Bound Affinity
摘要：
化工和冶金系统的热力学模拟是预测其平衡组成的唯一方法，是化学热力学最重要的应用。传统的模拟策略总是找到系统的最可能组成，对应于热力学平衡。传统的模拟方法不考虑化学系统内的相互作用。结合亲和力方法（MBA）是基于明确考虑复杂化学系统的子系统之间的相互作用的理论，有时会导致模拟结果的本质差异。本文讨论了MBA应用的特点，举例说明了一个复杂系统与一组子系统的结果。
英文摘要：
Thermodynamic simulation of chemical and metallurgical systems is the only method to predict their equilibrium composition and is the most important application of chemical thermodynamics. The conventional strategy of simulation is always to find the most probable composition of the system, corresponding to thermodynamic equilibrium. Traditional simulation methods do not account for interactions within the chemical system. The Method of Bound Affinity (MBA) is based on the theory that explicitly takes into account interactions between subsystems of a complex chemical system and leads sometimes to essential differences in simulation results. This article discusses peculiarities of MBA application, exemplified by results for a complex system with a set of subsystems.
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