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Method for simulating and calculating interaction parameters among chemical components by using computer

A simulation calculation and computer technology, applied in the field of chemical component compatibility, can solve the problems that chemical component compatibility cannot be obtained through experiments, and the experimental workload is large, so as to save the experimental cost, widen the measurement range, and reduce the number of experiments. The effect of workload

Inactive Publication Date: 2012-05-09
CHINA PETROLEUM & CHEM CORP +1
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  • Abstract
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  • Claims
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Problems solved by technology

[0004] In order to overcome the defects in the prior art that the compatibility between certain chemical components cannot be obtained through experiments and the experimental workload is huge when the compatibility of the components at different temperatures is obtained through experiments, the present invention provides a special A Method for Calculating Interaction Parameters Between Chemical Components Using Computer Simulation

Method used

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  • Method for simulating and calculating interaction parameters among chemical components by using computer
  • Method for simulating and calculating interaction parameters among chemical components by using computer
  • Method for simulating and calculating interaction parameters among chemical components by using computer

Examples

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Effect test

Embodiment 1

[0026] (1) Use the Visualizer module of MS software to draw the molecular formulas of an asphaltene molecule and a colloid molecule, which are used as the basic structure data files asphaltene and resin respectively.

[0027] (2) Use the Minimize in the Discover module of the MS software to perform energy minimization processing on the structure data files asphaltene and resin respectively. At this time, the Smart Minimize method, the Compass force field and the time step of 1 femtosecond are selected to obtain two Structure data files asphaltene1 and resin1 for energy minimization.

[0028] (3) Use the Focite module of MS software to optimize the structure of the structure data files asphaltene1 and resin1 respectively. At this time, the Smart method and the Dreiding force field are used to obtain two optimized structure data files asphaltene2 and resin2.

[0029] (4) Use the Discover module of the MS software to carry out molecular dynamics structure optimization on the two op...

Embodiment 2

[0033] (1) Use the Visualizer module of MS software to draw the molecular formulas of an asphaltene molecule and a C7 alkane molecule, which are used as the basic structure data files asphaltene and alkyl respectively.

[0034] (2) Use Minimize in the Discover module of MS software to carry out energy minimization processing on the structure data files asphaltene and alkyl respectively. At this time, the Smart Minimize method, the Compass force field and the time step of 1 femtosecond are selected to obtain two Energy minimized structure data files asphaltene1 and alkyl1.

[0035] (3) Use the Focite module of MS software to optimize the structures of the structural data files asphaltene1 and alkyl1 respectively. At this time, the Smart method and the Dreiding force field are used to obtain two optimized structural data files asphaltene2 and alkyl2.

[0036] (4) Use the Discover module of MS software to carry out molecular dynamics structure optimization on the two optimized st...

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Abstract

The invention provides a method for simulating and calculating interaction parameters among chemical components by using a computer. The method comprises the steps of: (1) drawing the molecular formulas of two kinds of components to be simulated by using a Visualizer module of MS (Microsoft) software; (2) performing energy minimization treatment by using Minimize in a Discover module of the MS software; (3) performing structure optimization by using a Focite module of the MS software; (4) performing molecular dynamics structure optimization by using the Discover module of the MS software, analyzing by using analysis in the Discover module to search a conformation with minimal energy; (5) performing Blends computation by using a Blends module of the MS software to obtain a table file; and (6) performing analysis and calculation on the table file by using analysis in the Blends module of the MS software to obtain the interaction parameters of the two kinds of components in different temperature ranges. The method disclosed by the invention has a wide determination range, the interaction parameters of any two kinds of components among heavy oil components can be calculated, and thus, a large amount of experiment cost and labor cost are saved.

Description

technical field [0001] The invention relates to the field of compatibility of chemical components, and relates to a method for calculating interaction parameters between chemical components by computer simulation. Background technique [0002] In heavy oil processing research, the compatibility between chemical components in heavy oil is often used. To determine whether two or more chemical components are compatible, the common method is to do experiments or consult chemistry handbooks. However, due to the large number of components of heavy oil and the complex structure of the components, most of the components cannot be found by consulting the chemical handbook, and most of the chemical components are not available in the market and cannot be completed through experiments. [0003] Not only that, because the compatibility between components has an important relationship with temperature, therefore, the experimental workload is huge to obtain the compatibility of component...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG16C10/00
Inventor 任强代振宇王丽新周涵
Owner CHINA PETROLEUM & CHEM CORP
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