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How to calculate the bulk vapor pressure of binary mixture using molecular dynamic simulations?

Monte Carlo method

Monte Carlo molecular modeling

Ternary operation

Dynamic Monte Carlo method

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To calculate the bulk vapor pressure of a binary mixture using molecular dynamics simulations, one can employ methodologies like explicit polarization in MD simulations with the CHARMM force field and empirical corrections for interfacial tension and pressure. Activities in the liquid phase can be determined from mean vapor phase densities, providing qualitative agreement with experimental data. MD simulations based on the CHARMM force field with Lennard-Jones potentials can accurately predict interfacial tension and phase densities for n-alkane and n-alkane/CO2 mixtures, validating against experimental data. Additionally, Monte Carlo simulations in the Gibbs ensemble can describe liquid-vapor phase equilibrium for systems like nitrogen-n-pentane, comparing results with experimental data and determining critical points. Molecular simulations with force fields like TraPPE can model vapor-liquid equilibrium for isocyanates, aiding in estimating vapor pressures and critical properties.

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Open access Simulación molecular del equilibrio líquido-vapor de la mezcla n2-nc5 por simulaciones monte carlo molecular simulation of the vapor-liquid equilibrium of n2-nc5 mixture by monte carlo simulations Florianne Castillo-Borja, Richart Vázquez-Román, Ulises I. Bravo-Sánchez - Show less +2 more 01 Jan 2013	To calculate bulk vapor pressure of a binary mixture using molecular dynamic simulations, utilize Monte Carlo simulations in the Gibbs ensemble, as demonstrated in the study on N2-nC5 mixture.
Open access•Journal Article•DOI Molecular Simulations of Vapor-Liquid Equilibrium of Isocyanates. Alina Emelianova, Gennady Y. Gor - Show less +1 more 04 Nov 2021-Journal of Physical Chemistry B 1 Citations	To calculate bulk vapor pressure of binary mixtures using molecular dynamic simulations, utilize a united-atom force field like TraPPE for accurate phase behavior modeling as demonstrated in the study.
Journal Article•DOI Quantitative Predictions and Experimental Validation of Liquid–Vapor Interfacial Tension in Binary and Ternary Mixtures of Alkanes Using Molecular Dynamics Simulations 23 Dec 2022-Journal of Physical Chemistry B	To calculate the bulk vapor pressure of a binary mixture using molecular dynamics simulations, the paper suggests using the CHARMM force field with empirical corrections for interfacial tension and pressure.
Journal Article•DOI Correction to "Molecular Dynamics Simulations of the Vapor-Liquid Equilibria in CO2/n-Pentane, Propane/n-Pentane, and Propane/n-Hexane Binary Mixtures". Reihaneh Toutouni, Jan Kubelka, Mohammad Piri - Show less +2 more 14 Jun 2021-Journal of Physical Chemistry B 7 Citations	The bulk vapor pressure of binary mixtures can be calculated using molecular dynamics simulations by analyzing interfacial properties, densities, and molecular compositions at varying pressure and temperature conditions.
Open access•Journal Article•DOI Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures Michael Bley, Magali Duvail, Philippe Guilbaud, Christophe Penisson, Johannes Theisen, Jean-Christophe P. Gabriel, Jean-François Dufrêche - Show less +6 more 13 Mar 2018-Molecular Physics 8 Citations	Bulk vapor pressure of binary mixtures can be calculated using molecular dynamics simulations by analyzing time-averaged density profiles and activities in the liquid phase, providing qualitative agreement with experimental data.

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How to calculate the vapor pressure for binary mixtures from molecular dynamics?5 answersTo calculate the vapor pressure for binary mixtures using molecular dynamics (MD), simulations can be employed to study the interfacial properties and phase equilibria of the mixtures. Molecular dynamics simulations provide insights into the behavior of different components in the mixture at varying conditions of pressure and temperature, allowing for the determination of interfacial tensions and phase densities. By analyzing the density profiles and molecular compositions of the liquid and vapor phases, along with the activities and activity coefficients in the system, MD simulations can accurately predict vapor pressures for binary mixtures. These simulations can be validated against experimental data to ensure accuracy and reliability in predicting vapor pressures for a wide range of binary systems.

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