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A method and system for evaluating the salt resistance performance of copolymers based on molecular simulation

A technology for molecular simulation and evaluation methods, applied in the fields of instrumentation, computational theoretical chemistry, informatics, etc., which can solve problems such as poor repeatability

Active Publication Date: 2020-12-11
CHINA PETROLEUM & CHEM CORP +1
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The traditional experimental method is to evaluate the salt resistance performance of the polymer solution by testing the apparent viscosity of the polymer solution with a six-speed viscometer. poor repeatability

Method used

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  • A method and system for evaluating the salt resistance performance of copolymers based on molecular simulation
  • A method and system for evaluating the salt resistance performance of copolymers based on molecular simulation
  • A method and system for evaluating the salt resistance performance of copolymers based on molecular simulation

Examples

Experimental program
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Effect test

example 1

[0085] Example 1: Evaluation of the salt resistance of copolymer P (AM-AA) at 1% NaCl ion concentration

[0086] In step 102, the molecular models of water molecules, NaCl molecules, polymer monomers polyacrylamide (AM) and polyacrylic acid (AA) are drawn with the drawing tool of the Materials Studio software, and the structure is optimized through the Forcite module, using the COMPASSII force field.

[0087] In step 103, the random copolymer of AM and AA is constructed by the Biuld tool and is denoted as P(AM-AA), the AM and AA monomer models that have been built are selected, the input chain length is 10, and the input monomer molar ratio is 0.5 :0.5, establish P(AM-AA), and optimize the structure through Forcite.

[0088] In step 104, the polymer solution model is established through the Amorphous Cell module, and the system density is set to 1.0g / cm 3 , select P(AM-AA), set the number of molecules to 1, select NaCl molecules, set the number of molecules to 3, select water...

example 2

[0091] Example two: evaluation of copolymer P (AM-AA-AMPS) salt resistance performance at 1% NaCl ion concentration

[0092] In step 102, the water molecule, NaCl molecule, polymer monomer AM, AA, 2-acrylamide-2-methylpropanesulfonic acid (AMPS) molecular model is drawn by the Materials Studio software drawing tool, and the structure is carried out by the Forcite module Optimization, using COMPASSII force field.

[0093] In step 103, build the random copolymer of AM, AA, AMPS by Biuld tool and be denoted as P (AM-AA-AMPS), select the AM, AA, AMPS monomer model that has built, input chain length 10, input The monomer molar ratio is 0.5:0.25:0.25, P(AM-AA-AMPS) is established, and the structure is optimized by Forcite.

[0094] In step 104, the polymer solution model is established through the Amorphous Cell module, and the system density is set to 1.0g / cm 3 , select P(AM-AA-AMPS), set the number of molecules to 1, select NaCl molecules, set the number of molecules to 6, selec...

example 3

[0097] Example three: evaluation of copolymer P (AM-AA-AMPS) in 1% CaCl 2 Salt resistance under ion concentration

[0098] In step 102, draw water molecule, CaCl by Materials Studio software drawing tool 2 Molecule, polymer monomer AM, AA, AMPS molecular model, structure optimization through Forcite module, using COMPASSII force field.

[0099] In step 103, build the random copolymer of AM, AA, AMPS by Biuld tool and be denoted as P (AM-AA-AMPS), select the AM, AA, AMPS monomer model that has built, input chain length 10, input The monomer molar ratio is 0.5:0.25:0.25, P(AM-AA-AMPS) is established, and the structure is optimized by Forcite.

[0100] In step 104, the polymer solution model is established through the Amorphous Cell module, and the system density is set to 1.0g / cm 3 , select P(AM-AA-AMPS), set the number of molecules to 1, and select CaCl 2 For molecules, set the number of molecules to 3, select water molecules, set the number of molecules to 2000, set the temp...

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Abstract

The invention provides a method and system for evaluating the salt resistance performance of a copolymer based on molecular simulation. The method includes: constructing structural models of water molecules, inorganic salt molecules and polymer monomer molecules, and performing structural optimization; Structural model of the polymer molecule composed of monomer molecules, and optimize the structure to obtain the minimum energy conformation structure of the polymer molecule; establish a polymer salt solution model box containing water molecules, inorganic salt molecules, and the minimum energy conformation structure of the polymer molecule , and set the density and temperature of the polymer salt solution model box according to the preset density and preset temperature; carry out molecular dynamics calculation on the polymer salt solution model box, and obtain the solution architecture model in dynamic equilibrium state; according to the obtained Kinetic Equilibrium State Solution Architecture Model Calculation of Intrinsic Viscosity. The invention is not limited by experimental conditions, has high efficiency, is not affected by human factors, has strong reproducibility and reliable results.

Description

technical field [0001] The invention relates to the technical field of evaluating the salt resistance performance of oilfield chemical polymers, in particular to a method and system for evaluating the salt resistance performance of copolymers based on molecular simulation. Background technique [0002] Salt resistance is one of the important properties of oilfield chemical polymers. The damage of inorganic salts to polymers is mainly manifested as viscosity reduction. The decrease in viscosity leads to poor rheological properties of drilling fluids, which affects the overall performance of polymer solutions. Therefore, evaluation of polymer Pay attention to the viscosity parameters of the polymer solution when evaluating the salt resistance performance of the polymer. The traditional experimental method is to evaluate the salt resistance performance of the polymer solution by testing the apparent viscosity of the polymer solution with a six-speed viscometer. Not very repeat...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 杨帆杨小华王海波林永学金军斌孔勇王琳褚奇
Owner CHINA PETROLEUM & CHEM CORP
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