Abstract: Gibbs reactor is a virtual device, which computes the components distributions and mixture characteristics when thermodynamic equilibrium state is reached. Gibbs reactor does not consider detailed inside reaction mechanism, only need to obey the rules of mass balance, energy balance and the minimum of Gibbs free energy. Gibbs reactor is crucial to simulate a reactor that the reaction mechanism inside is too complicated, such as too many reactions take places, or the reactions inside interacted and not easy to decouple. A first-principle modeling method combined with Lagrange-Newton method is presented and discussed here to describe a universal Gibbs reactor. Then this Gibbs reactor is simulated for sulfur recovery process in coal-to-methanol production, and its simulation results are compared with those of standard Gibbs reactor in Aspen Plus.

Key words: Gibbs reactor, minimization of Gibbs free energy, first-principle modeling, Lagrange-Newton method

摘要： Gibbs反应器是一种虚拟设备，它不考虑具体的反应过程和机理，只考虑在达到热力学平衡，即达到质量平衡和能量平衡时Gibbs自由能最小的状态。Gibbs反应器非常适用于反应机理复杂，反应过程众多或者反应机理耦合严重的情况。利用机理建模技术和传统优化方法拉格朗日-牛顿法建立通用的Gibbs反应器模型，用于描述煤制甲醇生产过程硫回收工段的反应过程，并将其结果同Aspen Plus中标准Gibbs反应器的计算结果进行了比较。

关键词: Gibbs反应器, Gibbs自由能最小化, 机理建模, 拉格朗日-牛顿法