Parameterization and optimization of the menthol force field for molecular dynamics simulations.

Area of Science:

• Computational Chemistry
• Molecular Modeling
• Physical Chemistry

Background:

• Menthol possesses valuable biological and chemical properties for medical, cosmetic, and organic synthesis applications.
• Menthol-substituted ionic liquids show potential in antimicrobial, antielectrostatic, and catalytic roles.
• A specific, validated force field for menthol has been lacking for accurate molecular simulations.

Purpose of the Study:

• To develop and validate a force field optimized for the menthol molecule.
• To ensure the force field accurately reproduces menthol's macroscopic physical and chemical properties.
• To create a force field compatible with the widely used OPLS-AA framework.

Main Methods:

• Optimized and validated force field parameters for menthol using the OPLS-AA (Optimized Potentials for Liquid Simulations All Atom) framework.
• Refined parameters included partial atomic charges, Lennard-Jones parameters, and dihedral angles derived from quantum energy profiles.
• Calculated physicochemical properties of liquid menthol, including density, surface tension, enthalpy of vaporization, and shear viscosity, for validation.

Main Results:

• The developed force field accurately reproduces key macroscopic properties of liquid menthol.
• Optimized parameters successfully captured thermodynamic and kinetic characteristics of menthol.
• The new force field is fully compatible with the existing OPLS-AA force field.

Conclusions:

• A validated and optimized force field for menthol has been successfully created.
• This force field enables accurate computational studies of menthol and its derivatives.
• The development facilitates further research into menthol's applications in various scientific domains.