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Hybrid particle-field molecular dynamics under constant pressure
Sigbjørn Løland Bore1, Hima Bindu Kolli1, Antonio De Nicola2
1Department of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo, Norway.
The Journal of Chemical Physics
|May 17, 2020
Summary
This study introduces a new method for hybrid particle-field simulations, enabling modeling of soft matter at constant external pressure. This advance accurately captures equation of state and surface phenomena in complex systems.
Area of Science:
- Computational physics
- Soft matter physics
- Molecular dynamics
Background:
- Hybrid particle-field methods are efficient for soft matter but limited to constant volume.
- Modeling soft matter under constant pressure is crucial for understanding many physical phenomena.
Purpose of the Study:
- To reformulate particle-field interactions for systems under constant external pressure.
- To extend hybrid particle-field methods to include pressure tensor contributions, both isotropic and non-isotropic.
Main Methods:
- Modification of the particle-field energy functional to model isotropic pressure tensor contributions.
- Inclusion of a square gradient particle-field interaction term for non-isotropic pressure contributions.
- Implementation within the hybrid particle-field molecular dynamics framework.
Main Results:
- Demonstrated accurate parameterization of the equation of state for water under varying external pressures.
- Showcased transferability of parameterization across systems with similar coarse-grained resolutions.
- Successfully reproduced experimental area per lipid and lateral pressure profiles for phospholipid models.
Conclusions:
- The developed hybrid particle-field approach effectively models soft matter systems at constant external pressure.
- The method accurately captures equation of state, surface tension phenomena, and lipid behavior.
- This offers a computationally efficient tool for simulating complex soft matter systems under realistic pressure conditions.
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