Hybrid Particle-Field Molecular Dynamics Under Constant Pressure
| Autor: | Bore, Sigbjørn Løland, Kolli, Hima Bindu, De Nicola, Antonio, Byshkin, Maksym, Kawakatsu, Toshihiro, Milano, Giuseppe, Cascella, Michele |
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| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | J. Chem. Phys. 152, 184908 (2020) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1063/5.0007445 |
| Popis: | Hybrid particle-field methods are computationally efficient approaches for modelling 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. Comment: 24 pages, 7 figures |
| Databáze: | arXiv |
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