Dynamic Gibbs reactor modeling method

Abstract

The invention relates to a dynamic Gibbs reactor modeling method. According to the dynamic Gibbs reactor modeling method, firstly, a total enthalpy value of materials in a reactor is calculated according to a material equation and an energy conservation equation before a reaction and after the reaction; secondly, a post-reaction temperature T is assumed, material composition inside the reactor at the temperature T is calculated through the Lagrange Newton method according to the principle that Gibbs free energy tends to be minimum at the time of reaction equilibrium, and then the post-reaction total enthalpy value of the materials in the Gibbs reactor is calculated; thirdly, whether the assumed temperature T is reasonable is judged according to the energy conservation principle, a calculated result is output if the assumed temperature T is reasonable, and the cycle is executed again otherwise. According to the dynamic Gibbs reactor modeling method, an energy-balance equation is introduced innovatively to obtain the actual temperature of the reactor in an iteration mode; meanwhile, the material composition inside the reactor at the temperature is obtained according to the principle that the Gibbs free energy is minimum; the dynamic Gibbs reactor modeling method is more approximate to actual production.

Description

technical field [0001] The invention belongs to the technical field of chemical industry and relates to a dynamic Gibbs reactor modeling method. Background technique [0002] The Gibbs reactor is a theoretical device. According to the principle that the Gibbs free energy of the system tends to the minimum value when the reaction is in equilibrium, the system composition and phase distribution when the reaction reaches both chemical equilibrium and phase equilibrium are calculated. In the actual production process, the reaction process and reaction principle in many important reactors are extremely complicated, such as the pulverized coal gasification reaction in the coal gasifier. For such reactions whose reaction process is complex and whose reaction mechanism is not clear, the Gibbs reactor can be effectively simulated. However, the actual production process is a dynamic process. The temperature, pressure, and composition in the reactor are all affected by factors such as...

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Problems solved by technology

However, the actual production process is a dynamic process. The temperature, pressure, and composition in the reactor are all affected by factors such as feed, discharge, and operation. The steady-state model is not enough to solve actual production problems. Therefore, a dynamic Gibbs model is developed. The reactor model is particularly necessary

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