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Temperature and Phase Transferable Bottom-up Coarse-Grained Models.

Jaehyeok Jin¹, Alvin Yu¹, Gregory A Voth¹

¹Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, 5735 S. Ellis Avenue, Chicago, Illinois 60637, United States.

Journal of Chemical Theory and Computation

|September 25, 2020

Summary

This summary is machine-generated.

This study introduces ultra-coarse-graining (UCG) for transferable coarse-grained (CG) models. The new method ensures accurate structural correlations across various temperatures and phases, enhancing CG simulations.

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Area of Science:

Computational chemistry
Materials science
Statistical mechanics

Background:

Bottom-up coarse-grained (CG) methods accurately model structural correlations but lack transferability across thermodynamic conditions.
Existing CG models often require manual adjustments and are limited to constant volume simulations.
Nontransferability stems from configuration-dependent free energies in CG potentials.

Purpose of the Study:

To develop temperature and phase transferable CG models applicable under constant pressure conditions.
To overcome limitations of existing CG methods regarding transferability and ensemble restrictions.
To create a single CG model capable of capturing structural correlations across diverse thermodynamic states.

Main Methods:

Developed the ultra-coarse-graining (UCG) methodology within the mean-field limit.
Employed an embedded semi-global order parameter to adjust effective CG interactions automatically.
Validated the UCG approach across different temperatures in liquids, various thermodynamic phases, and liquid/vapor interfaces.

Main Results:

Successfully constructed temperature and phase transferable bottom-up CG models.
Demonstrated the UCG method's ability to maintain structural correlations under varying thermodynamic conditions.
Showcased the automatic adjustment of CG interactions via the mean-field ansatz.

Conclusions:

The generalized UCG theory enables systematic construction of transferable CG models.
This approach significantly enhances the transferability and applicability of bottom-up CG methods.
The UCG methodology provides a robust framework for simulating systems across different thermodynamic conditions.