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Extending pressure-matching to inhomogeneous systems via local-density potentials
Michael R DeLyser1, William G Noid1
1Department of Chemistry, Penn State University, University Park, Pennsylvania 16802, USA.
The Journal of Chemical Physics
|October 9, 2017
Summary
This study adapts volume potentials for local density, accurately modeling liquid methanol
Area of Science:
- Computational Chemistry
- Materials Science
- Statistical Mechanics
Background:
- Coarse-grained models offer accuracy and efficiency for simulating molecular systems.
- Traditional structure-based models often overestimate pressure, leading to artificial vaporization.
- Volume potentials improve cohesion and pressure equation of state (EoS) for homogeneous fluids.
Purpose of the Study:
- To adapt volume potentials for local density applications.
- To accurately model inhomogeneous systems like liquid-vapor interfaces.
- To improve the description of thermodynamic properties and density fluctuations.
Main Methods:
- Developed local-density potentials from existing volume potentials.
- Applied these potentials to an all-atom (AA) model of liquid methanol.
- Investigated structure, pressure EoS, and local/global density fluctuations.
Main Results:
- Local-density potentials accurately described methanol's structure and pressure EoS.
- Potentials provided quantitative descriptions of local and global density fluctuations.
- Parameterization for homogeneous liquids successfully generated stable liquid-vapor coexistence.
Conclusions:
- Local-density potentials are effective for modeling inhomogeneous systems.
- The adapted potentials offer a robust method for simulating liquid-vapor interfaces.
- Further refinement is needed for precise interfacial density profile reproduction.
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