dc.date.accessioned | 2021-03-10T21:37:34Z | |
dc.date.available | 2021-03-10T21:37:34Z | |
dc.date.created | 2020-05-14T21:29:48Z | |
dc.date.issued | 2020 | |
dc.identifier.citation | Bore, Sigbjørn Løland Kolli, Hima Bindu De Nicola, Antonio Byshkin, Maksym Kawakatsu, Toshihiro Milano, Giuseppe Cascella, Michele . Hybrid Particle-Field Molecular Dynamics Under Constant Pressure. Journal of Chemical Physics. 2020, 152(18) | |
dc.identifier.uri | http://hdl.handle.net/10852/83886 | |
dc.description.abstract | 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. | |
dc.language | EN | |
dc.title | Hybrid Particle-Field Molecular Dynamics Under Constant Pressure | |
dc.type | Journal article | |
dc.creator.author | Bore, Sigbjørn Løland | |
dc.creator.author | Kolli, Hima Bindu | |
dc.creator.author | De Nicola, Antonio | |
dc.creator.author | Byshkin, Maksym | |
dc.creator.author | Kawakatsu, Toshihiro | |
dc.creator.author | Milano, Giuseppe | |
dc.creator.author | Cascella, Michele | |
cristin.unitcode | 185,15,12,70 | |
cristin.unitname | Hylleraas-senteret | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 1811122 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Chemical Physics&rft.volume=152&rft.spage=&rft.date=2020 | |
dc.identifier.jtitle | Journal of Chemical Physics | |
dc.identifier.volume | 152 | |
dc.identifier.issue | 18 | |
dc.identifier.pagecount | 11 | |
dc.identifier.doi | https://doi.org/10.1063/5.0007445 | |
dc.identifier.urn | URN:NBN:no-86615 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 0021-9606 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/83886/2/Pressure_manuscript.pdf | |
dc.type.version | AcceptedVersion | |
cristin.articleid | 184908 | |
dc.relation.project | NFR/262695 | |
dc.relation.project | EC/H2020/704491 | |
dc.relation.project | NOTUR/NORSTORE/NN4654K | |