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Method for calculating chemical substance solubility parameter by using computer simulation

A solubility parameter and simulation calculation technology is applied in the field of calculating the solubility parameters of polymer oilfield chemicals, which can solve the problem that the solubility parameters of chemical substances cannot be obtained through experiments, such as experimental workload, etc., so as to save experimental costs, reduce experimental workload, Relatively small effect

Inactive Publication Date: 2012-12-19
CHINA PETROLEUM & CHEM CORP +1
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Problems solved by technology

[0003] In order to overcome the shortcomings that the solubility parameters of many chemical substances cannot be obtained through experiments or the experimental workload is huge in the prior art, the present invention provides a method for calculating the solubility parameters of chemical substances by computer simulation

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  • Method for calculating chemical substance solubility parameter by using computer simulation

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Embodiment 1

[0051] (1) Use the Visualizer module of MS software to draw the hexane molecule as the basic structure data file, named as hexane.xsd.

[0052] (2) Use the Minimize program in the Discover module of the MS software to minimize the energy of hexane.xsd, first select the Compass force field in the Setup program in the Discover module, and set the cutoff distance of Van der Waals force and electrostatic force for Then choose the Smart Minimize method in the program of Minimize, the number of calculation steps is 10,000, and the structure data file is obtained, which is named hexane1.xsd.

[0053] (3) Use the construction program in the Amorphous cell module of MS software to establish the unit cell structure of hexane aggregates on hexane1.xsd, set the temperature to 300K, and set the density to 0.6g / cm 3 , the unit cell type is periodic unit cell, 30 hexane molecules are selected, the force field is Compass force field, the unit cell structure of 30 hexane molecular aggregates...

Embodiment 2-9

[0058] Calculate benzene molecule, dioctyl phthalate (DOP) molecule, trioctyl trimellitate (TOTM) molecule, epoxidized soybean oil (ESO) molecule respectively according to the same steps as in Example 1, and the degree of polymerization is 2000 The solubility parameters of polyvinyl chloride (PVC) molecule, ethanol molecule, formic acid molecule, phenol molecule are marked as embodiment 2-9.

[0059] In each step of embodiment 1-9, the selected program, method, the setting of each parameter and the calculation result and error of the final solubility parameter are listed in table 1, temperature setting value in embodiment 2-9 step (5) , pressure setting value, the number of calculation steps and the time step for outputting a conformation are the same as those in Example 2, which are 300K, 0.0001GPa, 500 steps and 1fs.

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Abstract

The invention provides a method for calculating a chemical substance solubility parameter by using computer simulation. The method comprises the following steps: constructing a molecular model of a chemical substance to be calculated and performing energy minimization calculation; constructing a unit cell structure of an amorphous aggregate of the chemical substance to be calculated; performing energy minimization calculation and molecular dynamics calculation on the unit cell structure, to obtain the cohesive energy density of the chemical substance from the calculation; and calculating the square root of the cohesive energy density to obtain the solubility parameter. The method for calculating the chemical substance solubility parameter by using computer simulation provided by the invention has the advantages of fast calculation and accurate result, and is applicable to solving the technical problem that the compatibility of different substances is difficult to judge in the petrochemical industry.

Description

technical field [0001] The invention relates to a method for calculating the solubility parameters of chemical substances by computer simulation, in particular to a method for calculating the solubility parameters of polymer oil field chemical agents. Background technique [0002] Solubility parameters of chemical substances are widely used in the petrochemical industry. For example, in the field of oil field chemistry, in order to protect the oil layer and prevent the oil layer pollution that may be caused by polymer oil field chemicals, when selecting polymers or solvents, their water solubility or acid solubility should be considered in advance, which requires understanding their properties. Solubility parameters. The solubility parameter of a chemical substance is an important factor in determining whether a chemical substance is compatible, thus determining its importance in the field of oilfield chemistry. The usual way to obtain the solubility parameters of chemical...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
Inventor 任强房韡代振宇周涵
Owner CHINA PETROLEUM & CHEM CORP
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