{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,15]],"date-time":"2026-03-15T03:37:21Z","timestamp":1773545841865,"version":"3.50.1"},"reference-count":39,"publisher":"AIP Publishing","issue":"17","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2012,5,7]]},"abstract":"<jats:p>The solid-fluid coexistence properties of the n \u2212 6 Lennard-Jones system, n from 7 to 12, are reported. The procedure relies on determining Helmholtz free energy curves as a function of volume for each phase independently, from several NVT simulations, and then connecting it to points of known absolute free energy. For n = 12 this requires connecting the simulated points to states of very low densities on the liquid phase, and to a harmonic crystal for the solid phase, which involves many extra simulations for each temperature. For the reference points of the remaining systems, however, the free energy at a given density and temperature can be calculated relative to the n = 12 system. The method presented here involves a generalization of the multiple histogram method to combine simulations performed with different potentials, provided they visit overlapping regions of the phase space, and allows for a precise calculation of relative free energies. The densities, free energies, average potential energies, pressure, and chemical potential at coexistence are presented for up to T* = 5.0 and new estimations of the triple points are given for the n \u2212 6 Lennard-Jones system.<\/jats:p>","DOI":"10.1063\/1.4707746","type":"journal-article","created":{"date-parts":[[2012,5,2]],"date-time":"2012-05-02T14:13:16Z","timestamp":1335967996000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":40,"title":["Determination of the solid-fluid coexistence of the <i>n<\/i> \u2212 6 Lennard-Jones system from free energy calculations"],"prefix":"10.1063","volume":"136","author":[{"given":"J. M. G.","family":"Sousa","sequence":"first","affiliation":[{"name":"Universidade de Aveiro Departamento de F\u00edsica and I3N, , 3810-193 Aveiro, Portugal"}]},{"given":"A. 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