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Joint thermodynamic model-COMSO-UNIFAC

A thermodynamic model and modular calculation technology, applied in the fields of informatics, computational theoretical chemistry, instruments, etc., can solve the problems of large manpower, material resources and financial resources

Pending Publication Date: 2019-04-12
BEIJING UNIV OF CHEM TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

In order to fill the vacant parameters, it takes a lot of manpower, material and financial resources

Method used

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  • Joint thermodynamic model-COMSO-UNIFAC
  • Joint thermodynamic model-COMSO-UNIFAC
  • Joint thermodynamic model-COMSO-UNIFAC

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0020] (1) Taking perfluorohexane and acetone as examples, as attached figure 1 The flow chart shown in the figure, using the single-point algorithm of density functional theory to calculate the energy of the structurally stable molecular conformation, and perform geometric optimization on the molecular conformation stabilized by perfluorohexane and acetone to form a COSMO file.

[0021] (2) Import the COSMO file generated in step (1) into the database of COSMOtherm software, and calculate the infinite dilution condition of acetone in perfluorohexane every 2°C within the range of 0-120°C through the COSMO-RS model of COSMOtherm software Under (the mass fraction of acetone A as solute in the solvent of perfluorohexane B is not more than 10 -10 ) activity coefficient.

[0022] (3) Bring the above obtained activity coefficient under the condition of infinite dilution into the UNIFAC model for parameter correlation, and finally [CF 3 ] and [CH 3 The interaction parameters betw...

Embodiment 2

[0024] (1) with methanol (CH 3 OH) and dimethylacetamide (DMAC) as examples, as attached figure 1 The flow chart shown in , using the single-point algorithm of density functional theory to calculate the energy of the structurally stable molecular conformation, and perform geometric optimization on the molecular conformation stabilized by methanol and dimethylacetamide to form a COSMO file.

[0025](2) Import the COSMO file generated in step (1) into the database of COSMOtherm software, and use the COSMO-RS model of COSMOtherm software to calculate the infinite dilution of methanol in dimethylacetamide every 2°C within the range of 0-120°C Under conditions (the mass fraction of methanol as solute in this solvent of dimethylacetamide is no more than 10 ^-9 ) activity coefficient.

[0026] (3) Bring the above obtained activity coefficient under infinite dilution conditions into the UNIFAC model for parameter correlation, and finally get the interaction parameters between [OH] ...

Embodiment 3

[0028] (1) Take methyl sulfide (C 2 h 6 S) and ethanol (C 2 h 5 OH) as an example, as attached figure 1 As shown in the flow chart, the single-point algorithm of density functional theory is used to calculate the energy of the structurally stable molecular conformation, and the calculation of the stable molecular conformation of dimethyl sulfide and ethanol is performed to form a COSMO file.

[0029] (2) Import the COSMO file generated in step (1) into the database of the COSMOtherm software, and use the COSMO-RS model of the COSMOtherm software to calculate every 2°C of methyl sulfide in the range of 0-120°C under the condition of infinite dilution in ethanol (the mass fraction of methyl sulfide as a solute in ethanol is no more than 10 ^-9 ) activity coefficient.

[0030] (3) Bring the above obtained activity coefficient under infinite dilution into the UNIFAC model for parameter correlation. The UNIFAC model can use the group contribution method to split dimethyl sulf...

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Abstract

The invention discloses a joint thermodynamic model-COMSO-UNIFAC, and belongs to the field of prediction of thermodynamic model parameters. The model combines two thermodynamic prediction models, namely a COSMO-based model and a UNIFAC model, a suitable infinite dilution activity coefficient (gamma infinite) is firstly calculated by the COSMO-based model, and binary interaction parameters of a vacant UNIFAC group are further obtained, so that the joint model maintains UNIFAC original model equations and does not change original model parameters. Therefore, the joint model combines the advantages of the UNIFAC model (a precise prediction) and the COSMO-based model (a priori prediction), not only greatly saves manpower, materials and finances, but also ensures the accuracy of simulation parameters.

Description

technical field [0001] The invention relates to a joint thermodynamic model, that is, a COSMO-UNIFAC thermodynamic model, which belongs to the field of prediction of thermodynamic model parameters. Background technique [0002] Phase equilibrium data are critical to process analysis and design in chemical engineering. Experimental data are often insufficient to cover all required conditions (such as temperature, pressure, and composition). Therefore, thermodynamic models are widely used to predict and calculate missing phase equilibrium data. Currently, activity coefficient models (such as NRTL, UNIFAC, UNIQUAC, and Wilson models) and equations of state are commonly used. Among them, the UNIFAC model is the most widely used thermodynamic model. [0003] Since the UNIFAC model was originally developed by Fredenslund et al. In 1975, the model was successfully extended by Gmehling et al. and Lei et al. 3 and now contains 103 major groups and more than 200 subgroups. Despit...

Claims

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Application Information

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IPC IPC(8): G16C10/00
Inventor 雷志刚朱瑞松黄帅董一春
Owner BEIJING UNIV OF CHEM TECH
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