Journal ArticleDOI
Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation
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In this article, a method that combines the best elements of thermodynamic integration and the Gibbs ensemble technique is proposed for the direct evaluation of phase equilibria by molecular simulation, given the conditions of coexistence at a single state point, simultaneous but independent NPT simulations of each phase are performed in succession along the saturation line.Abstract:
A method that combines the best elements of thermodynamic integration and the Gibbs ensemble technique is proposed for the direct evaluation of phase equilibria by molecular simulation. Given the conditions of coexistence at a single state point, simultaneous but independent NPT simulations of each phase are performed in succession along the saturation line. In each simulation, the pressure is adjusted to satisfy chemical potential equality according to the Gibbs-Duhem equation. Each coexistence point is determined by just one simulation, and particle insertions are never performed or attempted. Vapourliquid coexistence for the Lennard-Jones model is evaluated, and extensions are discussed.read more
Citations
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Journal ArticleDOI
Role of the Range in the Fluid−Crystal Coexistence for a Patchy Particle Model
TL;DR: Interestingly, and differently from the isotropic case, the supersaturation of the fluid at the critical point does not significantly increase upon going toward the adhesive (vanishing interaction range) limit.
Journal ArticleDOI
Direct calculation of solid-liquid equilibria from density-of-states Monte Carlo simulations
Ethan A. Mastny,Juan J. de Pablo +1 more
TL;DR: A density-of-states Monte Carlo method is proposed for simulations of solid-liquid phase equilibria and provides a direct estimate of the relative density of states and thus the relative free energy within these regions, which is subsequently used to determine portions of the melting curve over wide ranges of pressure and temperature.
Journal ArticleDOI
Line of triple points for the hard-core Yukawa model: A computer simulation study
TL;DR: In this paper, a two-dimensional Clapeyron integration was proposed for the case of a hard core plus repulsive Yukawa potential of variable range. But it was shown that the body-centered-cubic (bcc) phase becomes metastable when the range of the Yukawa term is smaller than, approximately, one-sixth of the hard core diameter.
Book ChapterDOI
Semigrand Canonical Monte Carlo Simulation; Integration Along Coexistence Lines
Journal ArticleDOI
Phase behavior of attractive and repulsive ramp fluids: integral equation and computer simulation studies.
TL;DR: A fluid-solid transition emerges in the neighborhood of the liquid- liquid transition region, leading to a phase diagram with a somewhat complicated topology that predicts a liquid-liquid demixing when attractive forces are present, in addition to a gas-liquid transition.
References
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Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
TL;DR: In this article, a methodology is presented for Monte Carlo simulation of fluids in a new ensemble that can be used to obtain phase coexistence properties of multicomponent systems from a single computer experiment.
Journal ArticleDOI
Phase equilibria by simulation in the Gibbs ensemble
TL;DR: In this article, the Gibbs-ensemble Monte Carlo simulation methodology for phase equilibrium calculations proposed by Panagiotopoulos is generalized and applied to mixture and membrane equilibria, and an alternative derivation of the Gibbs simulation criteria based on the limiting distributions for the appropriate statistical mechanical ensembles is presented.
Journal ArticleDOI
Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review
TL;DR: Gibbs Ensemble Monte Carlo (GEMC) as mentioned in this paper is a widely used Monte Carlo method for direct determination of phase coexistence in fluids, which requires only a single simulation per coexistence point.