A development method of coarse-grained force field for oil-water-solid three-phase system

Abstract

The invention provides an oil-water-solid three-phase system coarse graining force field development method, and belongs to the technical field of molecular simulation. The method can be applied to basic research related to a multi-phase system and includes the steps: 1) building an oil-water system coarse graining force field; 2) building a coarse graining solid surface through Materials Studios software, and adjusting interaction parameters of water and solid or oil and solid to obtain the relationship among the water-solid interaction parameters and the water wetness of the solid surface and the relationship among the oil-solid interaction parameters and the oil wetness of the solid surface; 3) associating the water-solid interaction parameters with the oil-solid interaction parameters based on theoretical interrelation of the water wetness and the oil wetness. The coarse graining force field is built through the relationship between the water wetness and the oil wetness by the aid of computer simulation technology, precision of the coarse graining force field is improved, development of the coarse graining force field is promoted, and the method has an important guiding significance for researching the multi-phase system.

Description

technical field [0001] The invention belongs to the technical field of molecular simulation, and in particular relates to a method for developing a coarse-grained force field for an oil-water-solid three-phase system. Background technique [0002] The coarse-grained molecular dynamics simulation is based on the traditional all-atom molecular dynamics simulation, and regards several adjacent atoms as a whole, called "beads", and the bead is the smallest interaction unit. This simplification has greatly improved the computational efficiency. The time scale of the coarse-grained simulation has reached the microsecond level, and the space scale has reached the mesoscopic category. Therefore, this method can be used to study the molecular dynamics behavior at the mesoscopic scale, such as the mesoscopic behavior of complex fluids, the self-assembly behavior of soft matter, etc. The coarse-grained method greatly expands the research scope of molecular dynamics simulation, and pro...

AI Technical Summary

Problems solved by technology

However, for the oil-water-solid system, it is difficult to obtain an accurate force field only by comparing with the all-atom simulation or thermodynamic properties. The current force field development method related to it is blind and does not consider the relationship between the force field parameters.

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