Hybrid particle-field molecular dynamics under constant pressure.
- Bore SL Department of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo, Norway.
- Kolli HB Department of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo, Norway.
- De Nicola A Department of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa, Yamagata-ken 992-8510, Japan.
- Byshkin M Institute of Computational Science, Università Della Svizzera Italiana, 6900 Lugano, Switzerland.
- Kawakatsu T Department of Physics, Tohoku University, Aoba, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
- Milano G Department of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa, Yamagata-ken 992-8510, Japan.
- Cascella M Department of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo, Norway.
- 2020-05-17
Published in:
- The Journal of chemical physics. - 2020
English
Hybrid particle-field methods are computationally efficient approaches for modeling soft matter systems. So far, applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field interactions to represent systems coupled to constant external pressure. First, we show that the commonly used particle-field energy functional can be modified to model and parameterize the isotropic contributions to the pressure tensor without interfering with the microscopic forces on the particles. Second, we employ a square gradient particle-field interaction term to model non-isotropic contributions to the pressure tensor, such as in surface tension phenomena. This formulation is implemented within the hybrid particle-field molecular dynamics approach and is tested on a series of model systems. Simulations of a homogeneous water box demonstrate that it is possible to parameterize the equation of state to reproduce any target density for a given external pressure. Moreover, the same parameterization is transferable to systems of similar coarse-grained mapping resolution. Finally, we evaluate the feasibility of the proposed approach on coarse-grained models of phospholipids, finding that the term between water and the lipid hydrocarbon tails is alone sufficient to reproduce the experimental area per lipid in constant-pressure simulations and to produce a qualitatively correct lateral pressure profile.
- Language
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- English
- Open access status
- green
- Identifiers
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- DOI 10.1063/5.0007445
- PMID 32414244
- Persistent URL
- https://sonar.ch/global/documents/17233
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