Molecular simulation method and system for action mechanism of drilling fluid treating agent / solvent

By constructing a binary system model of drilling fluid treatment agent/solvent and conducting molecular dynamics simulations, the problem of difficulty in in-situ characterization of the microscopic dynamic properties of the treatment agent under high temperature and high pressure conditions was solved, realizing low-cost and high-efficiency research on drilling fluid treatment agents.

CN122157812APending Publication Date: 2026-06-05CHINA NAT PETROLEUM CORP +1
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Patent Information

Application Number
CN202411781933.9
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2024-12-05
Publication Date
2026-06-05

AI Technical Summary

Technical Problem

Existing technologies struggle to characterize the micro-kinetic properties of drilling fluid treatment agents in situ under high temperature and pressure conditions, resulting in high experimental cycles and costs, and the influence of solvent molecules on organic substances is not considered.

Method used

A binary system model of drilling fluid treatment agent/solvent was constructed, and the molecular structure was created using the molecular simulation software Material Studio. The interaction between the treatment agent and solvent was analyzed through kinetic simulations under NVT and NPT ensembles, including energy minimization, kinetic equilibrium, and molecular dynamics simulations, and the kinetic parameters of the treatment agent and solvent were calculated.

Benefits of technology

This method enables the characterization of the interaction between the treatment agent and the solvent at the atomic scale under high temperature and high pressure conditions, reducing experimental costs, shortening the research and development cycle, and solving the problem of difficulty in in-situ characterization of the microscopic dynamic properties of the treatment agent under high temperature and high pressure conditions.

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Abstract

The invention provides a molecular simulation method for a drilling fluid treating agent / solvent action mechanism. The molecular simulation method comprises the following steps: constructing a drilling fluid treating agent / solvent molecular binary system model; determining force field parameters and simulation parameters of the drilling fluid treating agent and the solvent molecules; according to the force field parameters and the simulation parameters, the drilling fluid treating agent / solvent binary system is subjected to dynamic balance under an NVT ensemble and an NPT ensemble in sequence; and after the drilling fluid treating agent / solvent binary system reaches specified temperature and pressure parameters, carrying out molecular dynamics simulation on the drilling fluid treating agent / solvent molecular binary system under the NPT ensemble, and calculating kinetic parameters by taking a final track file to finish microscopic evaluation of the drilling fluid treating agent binary system. According to the method, the rule that the interaction between the water-based drilling fluid treating agent and water molecules changes along with the temperature and pressure conditions under the high-temperature and high-pressure conditions can be represented from the atomic scale, the molecular microdynamics of the treating agent can be represented in situ under the high-temperature environment, and the experiment cost is reduced.
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