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Optimization of coarse-grained interaction potential: inside inherent limitations of coarse-graining methods
Piotr Kowalczyk1, Piotr A Gauden, Alina Ciach
1Nanochemistry Research Institute, Department of Chemistry, Curtin University of Technology, Perth, Western Australia, Australia. piotr.kowalczyk@curtin.edu.au
The Journal of Physical Chemistry. B
|May 12, 2011
Summary
Coarse-grained (CG) simulations show that protic liquids like methanol lose more atomistic detail than non-protic ones. This CG potential approach balances equilibrium properties but struggles with cohesive and directional interactions.
Area of Science:
- Computational Chemistry
- Materials Science
- Statistical Mechanics
Background:
- Coarse-grained (CG) potentials simplify complex molecular systems for simulations.
- Recent developments offer new approaches to constructing CG potentials.
- Understanding the limitations of CG potentials is crucial for accurate molecular modeling.
Purpose of the Study:
- To investigate the inherent limitations of a specific coarse-grained (CG) potential approach.
- To evaluate the balance between reproducing equilibrium and interfacial properties.
- To correlate the loss of atomistic information with fluid characteristics.
Main Methods:
- Applied a modified scheme for constructing spherically symmetric CG potentials.
- Simulated various fluids including protic, aprotic, and simple molecular systems.
- Analyzed the reproduction of structural, thermodynamic, and interfacial properties.
Main Results:
- The CG potential successfully balanced equilibrium properties for all studied fluids.
- Protic liquids (methanol, acetamide) exhibited the highest loss of atomistic information.
- Molecular hydrogen and carbon dioxide showed the best description at the CG level.
- Interfacial properties of benzene were reproduced, but structural and cohesive properties could not be simultaneously preserved.
Conclusions:
- The loss of atomistic detail in CG simulations increases with the protic character of the fluid.
- CG potentials can reproduce specific properties (e.g., structural or cohesive) but not always both.
- The developed CG potential offers a balance for equilibrium properties, with limitations related to directional interactions.
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