Multiple fluid phase mixed system chemical equilibrium calculating system

A computing system and chemical equilibrium technology, which is applied in the field of multiple chemical equilibrium computing systems for fluid phase mixing systems, can solve problems such as inability to solve large-scale calculations, low efficiency of multiple chemical equilibrium calculations, and difficult pH values ​​of buffer solutions

Inactive Publication Date: 2014-07-09
GUIZHOU EDUCATION UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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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 ...

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  • Multiple fluid phase mixed system chemical equilibrium calculating system
  • Multiple fluid phase mixed system chemical equilibrium calculating system
  • Multiple fluid phase mixed system chemical equilibrium calculating system

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Embodiment Construction

[0036] 【Equilibrium Calculation Algorithm for Multi-Component and Multiple Chemical Reaction in Mixed System】

[0037] In the present invention, for any mixed system with chemical reactions, by choosing an appropriate method, any reaction in the system can always be expressed as the following form

[0038] Response 1θ 11 L 1 +θ 11 L 2 +...+θ 1j L j +...→S 1

[0039] Response 2θ 21 L 1 +θ 21 L 2 +...+θ 2j L j +...→S 2

[0040]  …

[0041] response iθ i1 L 1 +θ i1 L 2 +...+θ ij L j +...→S i

[0042]  …

[0043] response mθ m1 L 1 +θ m1 L 2 +...+θ mj L j +...→S m

[0044] The above reaction can be abbreviated as Σθ ij .L j =S i . where θ ij L in the i-th reaction j The metering factor for , which can be negative. Compound or Particle S 1 , S 2 ,...,S j , ... always can be seen as consisting of basic compounds or particles L 1 , L 2 ,...,L j ,... The reaction is transformed. Hence {S i} called species (Species), {L j} Called the comp...

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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 ...

Claims

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Application Information

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IPC IPC(8): G06F17/10
Inventor 周权宝曾德文尹霞
Owner GUIZHOU EDUCATION UNIV
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