Genetic Parameterization of Interfacial Force Fields Based on Classical Bulk Force Fields and Ab Initio Data:...

Area of Science:

• Computational chemistry
• Materials science
• Surface science

Background:

• Classical molecular simulation excels for bulk phases but lacks force fields (FFs) for interfaces.
• Developing accurate interfacial FFs is crucial for understanding fluid-solid interactions.

Purpose of the Study:

• To develop and validate classical force fields (FFs) for fluid-solid interfaces.
• To create a procedure for parameterizing interfacial FFs compatible with existing bulk FFs.

Main Methods:

• Utilized ab initio simulations to obtain forces and energies.
• Employed a novel genetic algorithm (GA) for FF parameterization.
• Tested the developed interfacial FF on the methanol (CH3OH) | ZnO interface.

Main Results:

• Developed interfacial FFs that accurately describe fluid-solid interactions.
• Achieved results for forces, energies, and adsorption properties comparable to ab initio and experimental data.
• Demonstrated the compatibility of interfacial FFs with existing classical bulk FFs.

Conclusions:

• The proposed procedure effectively generates accurate interfacial models.
• This method enables the creation of reliable simulations for interfacial systems.
• The developed FFs hold significant potential for advancing molecular simulations of interfaces.