Multiple fluid phase mixed system chemical equilibrium calculating system

Abstract

The invention relates to a multiple fluid phase mixed system chemical equilibrium calculating system. The calculating system comprises a data input module, a multiple mixed system chemical equilibrium calculating module, a system thermodynamic property calculating module and a calculating result output module; when the influence caused by the structures and shapes of particles are not needed to consider, the amount of parent materials of various reaction and generation species and the reference state mole Gibbs free energy are known, the minimal value of the Gibbs free energy of the whole mixed system can be calculated by gradually planning an optimization algorithm at the second time by calculating the Gibbs free energy of the system and the activity coefficients of various species and the amount {Xi} of the multiple chemical equilibrium state substances of various reactants and products through a thermodynamic model, so as to calculate the property of the equilibrium state of the mixed system; the calculating system does not need to perform experience trying when the chemical equilibrium is calculated, and a plurality of mixed system thermodynamic properties including the concentrations, activity, and activity coefficients and the like of all reactants and products can be high-efficiently and quickly calculated in the multiple chemical equilibrium by the optimized procedure and algorithm.

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

[0011] 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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