dc.date.accessioned | 2021-03-26T21:37:23Z | |
dc.date.available | 2021-12-29T23:46:02Z | |
dc.date.created | 2021-01-26T12:31:58Z | |
dc.date.issued | 2020 | |
dc.identifier.citation | Sevink, G.J.A. Blokhuis, Edgar M. Li, Xinmeng Milano, Giuseppe . Efficient and realistic simulation of phase coexistence. Journal of Chemical Physics. 2020, 153(24) | |
dc.identifier.uri | http://hdl.handle.net/10852/85010 | |
dc.description.abstract | We show how an existing concurrent multi-scale method named hybrid particle field-molecular dynamics (hPF-MD) can be adapted to enable the simulation of structure and/or structural dynamics in compressible systems. Implementing such new equations of state (EOS) into hPF-MD, while conserving the efficiency associated with treating intermolecular interactions in a continuum fashion, opens this method up to describe a new class of phenomena in which non-uniform densities play a role, for example, evaporation and crystallization. We carefully consider how compressible hPF-MD compares to its mean-field counterpart for two particular EOS, adopted from the Cell Model for polymers and the Carnahan–Starling expression for hard spheres. Here, we performed a very basic analysis for a single-component system, focusing on the significance of various particle-based parameters and the particle-to-field projection. Our results illustrate the key role of the particle density per field grid cell and show that projection based on a Gaussian kernel is preferred over the standard cloud-in-cell projection. They also suggest that the behavior of hPF-MD close to the critical point is non-classical, i.e., in agreement with a critical exponent for a pure particle description, despite the mean-field origin of the method. | |
dc.language | EN | |
dc.title | Efficient and realistic simulation of phase coexistence | |
dc.type | Journal article | |
dc.creator.author | Sevink, G.J.A. | |
dc.creator.author | Blokhuis, Edgar M. | |
dc.creator.author | Li, Xinmeng | |
dc.creator.author | Milano, Giuseppe | |
cristin.unitcode | 185,15,12,70 | |
cristin.unitname | Hylleraas-senteret | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 1879541 | |
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=153&rft.spage=&rft.date=2020 | |
dc.identifier.jtitle | Journal of Chemical Physics | |
dc.identifier.volume | 153 | |
dc.identifier.issue | 24 | |
dc.identifier.pagecount | 0 | |
dc.identifier.doi | https://doi.org/10.1063/5.0027778 | |
dc.identifier.urn | URN:NBN:no-87700 | |
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/10852/85010/1/5.0027778.pdf | |
dc.type.version | PublishedVersion | |
cristin.articleid | 244121 | |
dc.relation.project | NFR/262695 | |