Monte carlo adaptive resolution simulation of multicomponent molecular liquids
dc.contributor.author | Potestio, Raffaello | |
dc.contributor.author | Español, Pep | |
dc.contributor.author | Delgado Buscalioni, Rafael | |
dc.contributor.author | Everaers, Ralf | |
dc.contributor.author | Kremer, Kurt | |
dc.contributor.author | Donadio, Davide | |
dc.contributor.other | UAM. Departamento de Física Teórica de la Materia Condensada | es_ES |
dc.date.accessioned | 2015-10-16T15:17:09Z | |
dc.date.available | 2015-10-16T15:17:09Z | |
dc.date.issued | 2013-08-08 | |
dc.identifier.citation | Physical Review Letters 111.6 (2013): 060601 | en_US |
dc.identifier.issn | 0031-9007 (print) | es_ES |
dc.identifier.issn | 1079-7114 (online) | es_ES |
dc.identifier.uri | http://hdl.handle.net/10486/668593 | |
dc.description.abstract | Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The nonmatching properties of high- and low-resolution models, however, lead to thermodynamic imbalances between the system’s subdomains. Such inhomogeneities can be healed by appropriate compensation forces, whose calculation requires nontrivial iterative procedures. In this work we employ the recently developed Hamiltonian adaptive resolution simulation method to perform Monte Carlo simulations of a binary mixture, and propose an efficient scheme, based on Kirkwood thermodynamic integration, to regulate the thermodynamic balance of multicomponent systems | en_US |
dc.description.sponsorship | This research was supported in part by the National Science Foundation under Grant No. NSF PHY11-25915. P. E. thanks the support of BIFI and the Ministry of Science and Innovation through Project No. FIS2010-22047-C05-03. R. D.-B. also thanks FIS2010-22047-C05-01 and the support of the ‘‘Comunidad de Madrid’’ via the Project No. MODELICO-CM (S2009/ESP-1691) | en_US |
dc.format.extent | 5 pag. | es_ES |
dc.format.mimetype | application/pdf | en |
dc.language.iso | eng | en |
dc.publisher | American Physical Society | en_US |
dc.relation.ispartof | Physical Review Letters | en_US |
dc.rights | © 2013 American Physical Society | en_US |
dc.title | Monte carlo adaptive resolution simulation of multicomponent molecular liquids | en_US |
dc.type | article | en |
dc.subject.eciencia | Física | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1103/PhysRevLett.111.060601 | es_ES |
dc.identifier.doi | 10.1103/PhysRevLett.111.060601 | es_ES |
dc.identifier.publicationfirstpage | 060601 | es_ES |
dc.identifier.publicationissue | 6 | es_ES |
dc.identifier.publicationlastpage | 060601 | es_ES |
dc.identifier.publicationvolume | 111 | es_ES |
dc.relation.projectID | Gobierno de España. FIS2010-22047-C05-03 | es_ES |
dc.relation.projectID | Gobierno de España. FIS2010-22047-C05-01 | es_ES |
dc.relation.projectID | Comunidad de Madrid. S2009/ESP-1691/MODELICO | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | en |
dc.rights.accessRights | openAccess | en |
dc.authorUAM | Delgado Buscalioni, Rafael (261794) | |
dc.facultadUAM | Facultad de Ciencias | |
dc.institutoUAM | Centro de Investigación en Física de la Materia Condensada (IFIMAC) |