{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,4]],"date-time":"2026-10-04T12:26:32Z","timestamp":1791116792423,"version":"4.1.0"},"reference-count":67,"publisher":"AIP Publishing","issue":"7","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2011,2,21]]},"abstract":"<jats:p>Commonly, the confinement effects are studied from the grand canonical Monte Carlo (GCMC) simulations from the computation of the density of liquid in the confined phase. The GCMC modeling and chemical potential (\u03bc) calculations are based on the insertion\/deletion of the real and ghost particle, respectively. At high density, i.e., at high pressure or low temperature, the insertions fail from the Widom insertions while the performing methods as expanded method or perturbation approach are not efficient to treat the large and complex molecules. To overcome this problem we use a simple and efficient method to compute the liquid's density in the confined medium. This method does not require the precalculation of \u03bc and is an alternative to the GCMC simulations. From the isothermal\u2013isosurface\u2013isobaric statistical ensemble we consider the explicit framework\/liquid external interface to model an explicit liquid's reservoir. In this procedure only the liquid molecules undergo the volume changes while the volume of the framework is kept constant. Therefore, this method is described in the NpnAVfT statistical ensemble, where N is the number of particles, pn is the normal pressure, Vf is the volume of framework, A is the surface of the solid\/fluid interface, and T is the temperature. This approach is applied and validated from the computation of the density of the methanol and water confined in the mesoporous cylindrical silica nanopores and the MIL-53(Cr) metal organic framework type, respectively.<\/jats:p>","DOI":"10.1063\/1.3554641","type":"journal-article","created":{"date-parts":[[2011,2,16]],"date-time":"2011-02-16T02:45:53Z","timestamp":1297824353000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":52,"title":["Molecular simulations of confined liquids: An alternative to the grand canonical Monte Carlo simulations"],"prefix":"10.1063","volume":"134","author":[{"given":"Aziz","family":"Ghoufi","sequence":"first","affiliation":[{"name":"Institut de Physique de Rennes 1 , UMR 6251 CNRS, Universit\u00e9 Rennes 1, 263 avenue du G\u00e9n\u00e9ral Leclerc, 35042 Rennes, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Denis","family":"Morineau","sequence":"additional","affiliation":[{"name":"Institut de Physique de Rennes 1 , UMR 6251 CNRS, Universit\u00e9 Rennes 1, 263 avenue du G\u00e9n\u00e9ral Leclerc, 35042 Rennes, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ronan","family":"Lefort","sequence":"additional","affiliation":[{"name":"Institut de Physique de Rennes 1 , UMR 6251 CNRS, Universit\u00e9 Rennes 1, 263 avenue du G\u00e9n\u00e9ral Leclerc, 35042 Rennes, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ivanne","family":"Hureau","sequence":"additional","affiliation":[{"name":"Institut de Physique de Rennes 1 , UMR 6251 CNRS, Universit\u00e9 Rennes 1, 263 avenue du G\u00e9n\u00e9ral Leclerc, 35042 Rennes, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Leila","family":"Hennous","sequence":"additional","affiliation":[{"name":"Institut de Physique de Rennes 1 , UMR 6251 CNRS, Universit\u00e9 Rennes 1, 263 avenue du G\u00e9n\u00e9ral Leclerc, 35042 Rennes, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haochen","family":"Zhu","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Europ\u00e9enne de Bretagne 2 , 5 boulevard Laennec, 35000 Rennes, France and , UMR 6226 CNRS, Universit\u00e9 Rennes 1, 263 avenue du G\u00e9n\u00e9ral Leclerc, CS 74205, 35042 Rennes Cedex, France"},{"name":"Sciences Chimique de Rennes 2 , 5 boulevard Laennec, 35000 Rennes, France and , UMR 6226 CNRS, Universit\u00e9 Rennes 1, 263 avenue du G\u00e9n\u00e9ral Leclerc, CS 74205, 35042 Rennes Cedex, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anthony","family":"Szymczyk","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Europ\u00e9enne de Bretagne 2 , 5 boulevard Laennec, 35000 Rennes, France and , UMR 6226 CNRS, Universit\u00e9 Rennes 1, 263 avenue du G\u00e9n\u00e9ral Leclerc, CS 74205, 35042 Rennes Cedex, France"},{"name":"Sciences Chimique de Rennes 2 , 5 boulevard Laennec, 35000 Rennes, France and , UMR 6226 CNRS, Universit\u00e9 Rennes 1, 263 avenue du G\u00e9n\u00e9ral Leclerc, CS 74205, 35042 Rennes Cedex, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Patrice","family":"Malfreyt","sequence":"additional","affiliation":[{"name":"Laboratoire de Thermodynamique et Interactions Mol\u00e9culaires 3 , CNRS, UMR 6272, LTIM, BP 10448, F-63000 Clermont-Ferrand, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guillaume","family":"Maurin","sequence":"additional","affiliation":[{"name":"Institut Charles Gerhardt Montpellier 4 , UMR 5253 CNRS UM2, ENSCM, Universit\u00e9 Montpellier 2, Pl. 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