Molecular dynamics method for predicting optimal isomeride structure of surfactant

Abstract

The invention discloses a molecular dynamics method for predicting an optimal isomeride structure of a surfactant. Interfacial tension, interfacial generation energy and interfacial thickness of the surfactant isomeride with different structures are directly calculated by adopting molecular dynamics simulation, and the interfacial properties of the surfactants with different structures can be predicted according to the numerical result, so that the target structure is evaluated, and the purpose of quickly screening the surfactant isomer with the optimal performance is achieved; by analyzing the radial distribution function, the coordination number and the hydrogen bond number, the influence of the isomeride of the surfactant on the interface performance and the microcosmic action mechanismof the surfactant can be illuminated from the molecular level; and the problems that in an existing experiment method, it is difficult to directionally synthesize the isomeride of a certain structurefor the surfactant, the isomeride of different structures is difficult to separate, and the experiment period is long are solved.

Description

technical field [0001] The present invention relates to the microcosmic field of molecular dynamics simulation research, specifically a method of simulating and calculating the interface properties of isomers of surfactants through molecular dynamics simulation, and predicting the isomer structure with the best interface performance. Further provide effective predictions for the structure design and screening of surfactants. Background technique [0002] The molecular structure of surfactants contains hydrophilic and hydrophobic groups, which can be effectively adsorbed on the interface and form a self-assembled monomolecular film structure to enhance interface interaction. It has a wide range of applications in the fields of food processing, pharmaceuticals, and nanomaterial synthesis, especially It is used in tertiary oil recovery technology to enhance oil recovery and reduce residual oil saturation. The ability of surfactants to reduce surface or interfacial tension is a...

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Problems solved by technology

[0004] In view of this, the present invention provides a method for predicting the best isomer structure of surfactants based on molecular dynamics simulation, which solves the problem that existing experimental methods are difficult to synthesize isomers of a certain structure of surfactants. isomers, and the separation of isomers with different structures is difficult and the experimental period is long

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