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Evaluation method and system of anti-salt property of copolymer based on molecular simulation

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

Active Publication Date: 2019-07-16
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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  • Evaluation method and system of anti-salt property of copolymer based on molecular simulation
  • Evaluation method and system of anti-salt property of copolymer based on molecular simulation
  • Evaluation method and system of anti-salt property of copolymer 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 an evaluation method and system of anti-salt property of a copolymer based on molecular simulation. The method comprises the steps that structural models of water molecules, inorganic salt molecules and polymer monomer molecules are established and optimized structurally; the structural model of a polymer molecule composed of the polymer monomer molecules is established andoptimized structurally, and the minimal energy conformation structure of the polymer molecule is obtained; a polymer salt water solution model box containing the water molecules, the inorganic salt molecules and the minimal energy conformation structure of the polymer molecular is established, and the density and temperature of the polymer salt water solution model box are set according to presetdensity and preset temperature; the polymer salt water solution model box is subjected to molecular dynamics calculation, and a dynamics balanced status solution system structural model is obtained; intrinsic viscosity is calculated according to the obtained dynamics balanced status solution system structural model. The evaluation method and system of anti-salt property of the copolymer based on molecular simulation are not limited by experiment conditions, have high efficiency, and are not affected by human factors, the return property is high, and a result is reliable.

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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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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