caa a22 4500 445391219 CHVBK 20180317143047.0 cr unu---uuuuu 170323e20110801xx s 000 0 eng 10.1007/s10955-011-0250-7 doi (NATIONALLICENCE)springer-10.1007/s10955-011-0250-7 Wilding Nigel Department of Physics, University of Bath, BA2 7AY, Bath, UK aut Accurate Simulation Estimates of Phase Behavior in Ternary Mixtures with Prescribed Composition [Elektronische Daten] [Nigel Wilding] This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behavior in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure, temperature and overall composition. It is shown how to tune the relative chemical potentials of the individual components to target some requisite overall composition and how, in regions of phase coexistence, to extract accurate estimates for the compositions and phase fractions of individual coexisting phases. These estimates have finite-size errors that are exponentially small in the system size even when the phase fraction of one phase is vanishingly small, as occurs at the coexistence boundary. The method is illustrated by tracking a path through the composition space of a model ternary Lennard-Jones mixture. Springer Science+Business Media, LLC, 2011 Monte Carlo simulation methods nationallicence Phase behavior nationallicence Fluid mixtures nationallicence Journal of Statistical Physics Springer US; http://www.springer-ny.com 144/3(2011-08-01), 652-662 0022-4715 144:3<652 2011 144 10955 https://doi.org/10.1007/s10955-011-0250-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10955-011-0250-7 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Wilding Nigel Department of Physics, University of Bath, BA2 7AY, Bath, UK aut NATIONALLICENCE 773 0- Journal of Statistical Physics Springer US; http://www.springer-ny.com 144/3(2011-08-01), 652-662 0022-4715 144:3<652 2011 144 10955 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer