A Multiple Chemical Equilibrium Calculation System for Fluid Phase Mixing System

Abstract

The invention relates to a multi-chemical equilibrium calculation system of a fluid phase mixing system, including data input, a multi-chemical equilibrium calculation module of a mixed system, a system series thermodynamic property calculation module, and a calculation result output module; when there is no need to consider the structure and shape of particles. When the impact is known, the amount of the initial substance of each reaction and the generated species and the reference state molar Gibbs free energy are known, and the Gibbs free energy of the system and the activity coefficient of each species are calculated with the help of a thermodynamic model, and are calculated by a stepwise quadratic programming optimization algorithm The minimum value of the Gibbs free energy of the entire mixed system, calculate the amount of substances in multiple chemical equilibrium states of each reactant and generated species {X i}, and then calculate the equilibrium state properties of the mixed system series; the calculation system does not need to make empirical attempts when calculating the chemical equilibrium, and can efficiently and quickly calculate the concentration of each reaction and generated species in multiple chemical equilibrium states through the optimization program and algorithm. Activity, activity coefficient and other thermodynamic properties of multiple mixed systems.

Description

technical field [0001] The invention relates to a multi-component and multi-chemical equilibrium mixed system including mixed gas, electrolyte solution, small molecule mixed solution and macromolecule dilute solution. Background technique [0002] In the chemical process, for a mixed system containing chemical reactions, it is necessary to calculate the equilibrium-related physical quantities such as the equilibrium concentration of each substance, as well as the activity and thermodynamic functions of each substance under a given initial concentration and ratio, temperature, pressure, etc. and other series of thermodynamic properties. This is very important in estimating the efficiency of product conversion and separation, improving equipment and process design, and automatic control of chemical processes. However, the actual mixing system often involves multiple components and multiple chemical reactions, the composition and structure of the solution are complex, and the ...

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Problems solved by technology

[0008] This traditional empirical method can only calculate one or a few chemical balances, and the calculation efficiency of multiple chemical balances is low, and it cannot solve the problem of large-scale calculations.

For example, to calculate the H at a certain concentration 3 PO 4 -NaH 2 PO 4 You will have great difficulty buffering the pH of the solution

The number of chemical equilibria in special mixed systems becomes large, and the components become very large. The above-mentioned traditional calculation methods will encounter great difficulties, and the calculation results are not ideal.

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