Toward a Coarse Graining/All Atoms Force Field (CG/AA) from a Multiscale Optimization Method: An Application to the...

Area of Science:

• Materials Science
• Computational Chemistry
• Physical Chemistry

Background:

• Atomistic simulations are limited in scale and time for complex phenomena.
• Coarse-grained (CG) models offer larger scales but lack potentials for porous solids.
• Confinement effects in mesoporous materials require multiscale simulation approaches.

Purpose of the Study:

• To develop a general multiscale procedure for deriving hybrid coarse-grained/all-atoms (CG/AA) force fields.
• To create a CG/AA model applicable to mesoporous solid materials.
• To validate the model by simulating methanol adsorption in MCM-41.

Main Methods:

• Development of a general multiscale procedure for CG/AA model derivation.
• Application of the method to mesoporous MCM-41 molecular sieves.
• Parameterization using grand canonical molecular dynamics simulations of methanol adsorption.

Main Results:

• A novel hybrid CG/AA force field model for mesoporous systems was successfully derived.
• The model parameters were validated against computed adsorption isotherms.
• The simulation accurately captured methanol adsorption behavior in MCM-41.

Conclusions:

• The developed CG/AA multiscale approach is effective for simulating mesoporous materials.
• This methodology addresses the limitations of purely atomistic or coarse-grained models.
• The study provides a robust tool for investigating confinement effects in porous materials.