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

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