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
Critical temperature determination on a square-well fluid using an adaptation of the Microcanonical-ensemble computer simulation method
TL;DR: In this article, a method to evaluate the liquid-vapor critical temperature using a generalization of the Microcanonical-ensemble computer simulation method (MCE) is presented.
Proceedings ArticleDOI
Thermodynamic Properties and Fluid Phase Equilibria of Natural Gas Containing CO 2 and H 2 O at Extreme Pressures for Injection in the Brazilian Pre-Salt Reservoirs
Cassiano Gomes Aimoli,Danilo P. de Carvalho,Pedro de Alcântara Pessôa Filho,Edward J. Maginn +3 more
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Azeotrope prediction by monte carlo molecular simulation
TL;DR: In this paper, a methodology for checking the existence of the azeotrope and computing its composition, density, and pressure at a given temperature by integrating chemical engineering insights with molecular simulation principles is presented.
Journal ArticleDOI
Leveraging uncertainty estimates and derivative information in Gaussian process regression for efficient collection and use of molecular simulation data.
TL;DR: In this paper , Gaussian Process Regression (GPR) is introduced as an enhanced method of thermodynamic extrapolation and interpolation, allowing for the incorporation of highly uncertain, high-order derivative information.
Molecular Simulation of Binary and Ternary Vapour-Liquid Equilibria
TL;DR: The resulting advanced Gibbs-Duhem integration method provides more smooth simulation results and is faster than the conventional method, and enables one to predict a whole coexistence curve instead of only individual coexistence points at predetermined integration steps.
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.