Shale oil demulsifier screening and compounding method based on molecular dynamics simulation

By extracting microscopic indices ∆E and γ through molecular dynamics simulations and combining them with macroscopic experiments, the problem of demulsifier screening and compounding was solved, achieving efficient screening and optimized compounding of demulsifiers and improving the dehydration rate of shale oil.

CN121884971APending Publication Date: 2026-04-17CHINA UNIV OF PETROLEUM (EAST CHINA)
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Patent Information

Application Number
CN202610050136.6
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2026-01-15
Publication Date
2026-04-17

AI Technical Summary

Technical Problem

Existing technologies make it difficult to efficiently and accurately screen and compound demulsifiers, resulting in high costs and long cycles for shale oil dehydration treatment, and a lack of effective quantitative correlation bridges, making it difficult to transform from microscopic mechanisms to macroscopic effectiveness.

Method used

Microscopic indicators such as the difference in interfacial binding energy per unit area between the demulsifier and asphalt/resin, ∆E, and the thermally induced diffusion enhancement rate γ are extracted through molecular dynamics simulation. Combined with the macroscopic dehydration rate, performance prediction criteria are established to achieve rapid screening and rational compounding of demulsifiers.

Benefits of technology

This enabled efficient and low-cost screening and optimized formulation of demulsifiers, improving R&D efficiency and significantly increasing dehydration rate.

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Abstract

The invention relates to the field of crude oil produced liquid ground gathering and transportation treatment and oilfield chemical calculation, and particularly discloses a shale oil demulsifier screening and compounding method based on molecular dynamics simulation. The method comprises the following steps: firstly, constructing a standardized oil-water interface molecular model containing asphaltene, colloid and a demulsifier to be evaluated on the basis of shale oil produced liquid components; then, molecular dynamics simulation is carried out under 313 K and 353 K respectively, and a system balance trajectory is obtained; extracting and calculating two key microcosmic indexes from the trajectory, wherein the two key microcosmic indexes comprise the difference E of unit area interface binding energy of a demulsifier and asphaltene / colloid and the thermally induced diffusion enhancement rate gamma calculated based on asphaltene and colloid diffusion coefficients; and finally, associating the microscopic index with the dehydration rate measured by a macroscopic bottle test experiment, establishing a demulsifier performance prediction criterion taking a high E (absolute value) and a high gamma value as a core, and performing classification and rational compounding guidance on the demulsifier according to the criterion. According to the method, rapid and low-cost virtual pre-screening and sorting of the demulsifier performance are realized by using microscopic simulation indexes. The embodiment shows that the demulsifier AR (robust adsorption type) and the demulsifier PR (strong disturbance type) can be compounded according to the mass ratio of 1: 1 based on the criterion, the dehydration rate of the demulsifier at the temperature of 70 DEG C and the concentration of 400 ppm reaches 77.52% and is remarkably superior to that of a single component and other compounding, the accuracy of the prediction criterion and the application value in guiding dominant compounding are verified, and the prediction criterion has a wide application prospect. And a new strategy is provided for rational design and efficient screening of the shale oil demulsifier.
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