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Molecular Simulation of Phase Equilibria for Water−n-Butane and Water−n-Hexane Mixtures

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Georgios C. Boulougouris,^†^‡ Jeffrey R. Errington,^§^‖ Ioannis G. Economou,^† Athanassios Z. Panagiotopoulos,*^§ and Doros N. Theodorou^†

Molecular Modeling of Materials Laboratory, Institute of Physical Chemistry, National Research Center for Physical Sciences “Demokritos”, GR-15310 Aghia Paraskevi Attikis, Greece, Department of Chemical Engineering, National Technical University of Athens, GR-15773 Zografos, Athens, Greece, Institute for Physical Science and Technology and Department of Chemical Engineering, University of Maryland, College Park, Maryland 20742, and Department of Chemical Engineering, University of Patras, GR-26500 Patras,Greece

J. Phys. Chem. B, 2000, 104 (20), pp 4958–4963

DOI: 10.1021/jp994063j

Publication Date (Web): April 27, 2000

Section:

Phase Equilibriums, Chemical Equilibriums, and Solutions

Abstract

Monte Carlo simulations were performed to obtain the Henry's law constants of n-butane and n-hexane in water and of water in n-hexane at different temperatures. Literature intermolecular potential functions optimized to the pure component vapor−liquid coexistence properties were used for the calculations. The Widom test-particle insertion technique was used for the infinite dilution properties of water in n-hexane. This methodology becomes impractical for large solute molecules in dense solvents. A combination of Widom insertions of a small weakly interacting molecule and expanded ensemble simulations was used to determine the Henry's law constants of n-butane and n-hexane in water. As the hydrocarbon size increased, simulation results were found to deviate from experimental data. These deviations are likely due to limitations of the potential models employed.

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This article has been cited by 8 ACS Journal articles (5 most recent appear below).

On the Estimation of the Free Energy, From a Single Equilibrium Statistical Ensemble, via Particle Reinsertion
Georgios C. Boulougouris
The Journal of Physical Chemistry B2012 116 (3), 997-1006
- On the Estimation of the Free Energy, From a Single Equilibrium Statistical Ensemble, via Particle Reinsertion
  Georgios C. Boulougouris
  The Journal of Physical Chemistry B2012 116 (3), 997-1006
  In this work, we propose the evaluation of the free energy in molecular systems, in a “single” step, by “deleting” all the molecules in the system. The approach can be considered as the statistical mechanics analogue of the evaluation of the potential ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Alcohol Adsorption onto Silicalite from Aqueous Solution
Ruichang Xiong, Stanley I. Sandler, and Dionisios G. Vlachos
The Journal of Physical Chemistry C2011 115 (38), 18659-18669
- Alcohol Adsorption onto Silicalite from Aqueous Solution
  Ruichang Xiong, Stanley I. Sandler, and Dionisios G. Vlachos
  The Journal of Physical Chemistry C2011 115 (38), 18659-18669
  A methodology based on the combination of grand canonical Monte Carlo (GCMC) and expanded ensemble (EE) simulations has been used to study the adsorption of alcohols from dilute aqueous solution onto the silicalite zeolite. The chemical potential of the ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation
Andrew S. Paluch, David L. Mobley, and Edward J. Maginn
Journal of Chemical Theory and Computation2011 7 (9), 2910-2918
- Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation
  Andrew S. Paluch, David L. Mobley, and Edward J. Maginn
  Journal of Chemical Theory and Computation2011 7 (9), 2910-2918
  We present an efficient expanded ensemble molecular dynamics method to calculate the solvation free energy (or residual chemical potential) of small molecules with complex topologies. The methodology is validated by computing the solvation free energy of ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Calculation of the Chemical Potential beyond the First-Order Free-Energy Perturbation: From Deletion to Reinsertion
Georgios C. Boulougouris
Journal of Chemical & Engineering Data2010 55 (10), 4140-4146
- Calculation of the Chemical Potential beyond the First-Order Free-Energy Perturbation: From Deletion to Reinsertion
  Georgios C. Boulougouris
  Journal of Chemical & Engineering Data2010 55 (10), 4140-4146
  The estimation of the chemical potential is crucial in a variety of applications involving phase equilibrium. The heart of such calculation lies in the evaluation of a free-energy difference usually in the form of a partition function ratio. In this work, ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Capturing the Solubility Minima of n-Alkanes in Water by Soft-SAFT
Lourdes F. Vega, Fèlix Llovell and Felipe J. Blas
The Journal of Physical Chemistry B2009 113 (21), 7621-7630
- Capturing the Solubility Minima of n-Alkanes in Water by Soft-SAFT
  Lourdes F. Vega, Fèlix Llovell and Felipe J. Blas
  The Journal of Physical Chemistry B2009 113 (21), 7621-7630
  The purpose of this work is twofold: (1) to provide an accurate molecular model for water within the soft-SAFT equation of state [Blas, F. J.; Vega, L. F. Mol. Phys. 1997, 92, 135; Llovell, F., et al. J. Chem. Phys. 2004, 121, 10715] and (2) to check the ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links