Accurate simulation estimates of phase behavior in ternary mixtures with prescribed composition

DOI10.1007/S10955-011-0250-7zbMATH Open1227.82075arXiv1104.0830OpenAlexW2159211454MaRDI QIDQ644929FDOQ644929

Authors: Nigel B. Wilding 

Publication date: 7 November 2011

Published in: Journal of Statistical Physics (Search for Journal in Brave)

Abstract: This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behaviour 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. The method is illustrated by tracking a path through the composition space of a model ternary Lennard-Jones mixture.

Full work available at URL: https://arxiv.org/abs/1104.0830

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zbMATH Keywords

phase behaviorfluid mixturesMonte Carlo simulation methods

Mathematics Subject Classification ID

Statistical mechanics of liquids (82D15)

Cites Work

• Numerical recipes. The art of scientific computing.
• Title not available (Why is that?)
• Exact Results for Supersymmetric<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>σ</mml:mi></mml:math>Models

Cited In (1)

• Isotropic-isotropic phase separation in mixtures of rods and spheres: some aspects of Monte Carlo simulation in the grand canonical ensemble

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