Method of constructing all-atom model of high polymer and supercritical carbon dioxide mixed system

A carbon dioxide and atomic model technology, applied in the computer field, can solve problems such as the inability to achieve quantitative research and the difficulty in controlling the ratio of monomers

Active Publication Date: 2019-03-15
CHINA UNIV OF PETROLEUM (EAST CHINA)
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, due to the wide variety of polymer monomers and the difficulty in controlling the ratio of monomers in polymers, it is impossible to quantitatively study the interaction between polymers and supercritical carbon dioxide experimentally.

Method used

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  • Method of constructing all-atom model of high polymer and supercritical carbon dioxide mixed system
  • Method of constructing all-atom model of high polymer and supercritical carbon dioxide mixed system
  • Method of constructing all-atom model of high polymer and supercritical carbon dioxide mixed system

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Embodiment 1

[0031] This example explains in detail that the “a method for constructing an all-atom model of a mixed system of polymer and supercritical carbon dioxide” of the present invention is specifically implemented for polymer and polymer with a ratio of 29:1 between polar monomer and non-polar monomer. The construction of the all-atom model of the supercritical carbon dioxide hybrid system is as follows:

[0032] (1) The EMP2 all-atom model is used to carry out all-atom modeling of carbon dioxide, and the Gromacs software is used to simulate the high-temperature annealing of the carbon dioxide system under the NPT ensemble. The annealing simulation process is from (1000bar, 800K,) to (800bar, 600K, ), to (600bar, 400K,) to (400bar, 320K,) and finally to (280bar, 320K). Obtain a stable supercritical carbon dioxide system, and its density versus time curve is as attached figure 1 As shown, the average value is 830.2Kg / m3. This value is close to the experimental density value of 869.2Kg...

Embodiment 2

[0040] This example explains in detail that the “a method for constructing an all-atom model of a polymer and supercritical carbon dioxide mixed system” of the present invention is specifically implemented for polymer and polymer with a ratio of 15:15 between polar monomers and non-polar monomers. The construction of the all-atom model of the supercritical carbon dioxide hybrid system is as follows:

[0041] (1) The EMP2 all-atom model is used to carry out all-atom modeling of carbon dioxide, and the Gromacs software is used to simulate the high-temperature annealing of the carbon dioxide system under the NPT ensemble. The annealing simulation process is from (1000bar, 800K,) to (800bar, 600K, ), to (600bar, 400K,) to (400bar, 320K,) and finally to (280bar, 320K). Obtain a stable supercritical carbon dioxide system, and its density versus time curve is as attached figure 1 As shown, the average value is 830.2Kg / m3. This value is close to the experimental density value of 869.2Kg...

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Abstract

The invention relates to a method of constructing an all-atom model of a high polymer and supercritical carbon dioxide solution mixed system and belongs to the technical field of computers. The methodcomprises the following steps of: 1, constructing an all-atom model of a supercritical carbon dioxide solution system, 2, constructing initial space coordinates of a high polymer, 3, constructing a topological parameter corresponding to an all-atom model of the high polymer, 4, performing energy optimization on the high polymer, 5, adding the high polymer into the supercritical solution system, and 6, performing high temperature annealing simulation on the system to form the stable all-atom model of the high polymer and supercritical carbon dioxide mixed system. The method can construct the all-atom model corresponding to the mixed system comprising the various high polymers and a supercritical carbon dioxide solution; and an effective technical foundation is laid for further studies on influence rules of the different high polymers on micro kinetics of the supercritical carbon dioxide solution and application and development of supercritical carbon dioxide.

Description

Technical field [0001] The invention relates to the field of computer technology, in particular to a method for constructing an all-atom model of a mixed system of polymer and supercritical carbon dioxide solution. Background technique [0002] Supercritical carbon dioxide refers to the unique state of carbon dioxide when the temperature and pressure are greater than the critical point. It has low viscosity and high diffusion coefficient close to air, and high density close to liquid. Its preparation method is simple and easy to recycle, and it is an environmentally friendly green solvent. It can not only be used as a green solvent to participate in a variety of chemical reactions, but also can be used for protein extraction and other biomolecule extraction. More importantly, supercritical carbon dioxide can be used for coiled tubing drilling, and it can also improve oil recovery without any pollution to the reservoir. This is of great significance to the development of oil an...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G16C20/70G06N3/00
CPCG06N3/006
Inventor 闫永凤张军赵明伟戴彩丽
Owner CHINA UNIV OF PETROLEUM (EAST CHINA)
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