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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 111, 2013 - Issue 2
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Research Article

A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method

Sayee Prasaad Balaji Process and Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628CA Delft, The Netherlands
,
Sondre K. Schnell Process and Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628CA Delft, The Netherlands
,
Erin S. McGarrity Process and Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628CA Delft, The Netherlands
&
Thijs J.H. Vlugt Process and Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628CA Delft, The NetherlandsCorrespondence[email protected]
Pages 287-296 | Received 21 Jun 2012, Accepted 06 Aug 2012, Published online: 11 Sep 2012

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A. Rahbari, R. Hens, S. H. Jamali, M. Ramdin, D. Dubbeldam & T. J. H. Vlugt. (2019) Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems. Molecular Simulation 45:4-5, pages 336-350.
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Articles from other publishers (16)

Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A. Moultos & Thijs J. H. Vlugt. (2023) Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method. Journal of Chemical Theory and Computation 20:1, pages 333-347.
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H. Mert Polat, Frédérick de Meyer, Céline Houriez, Othonas A. Moultos & Thijs J. H. Vlugt. (2023) Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software. Journal of Chemical Theory and Computation 19:9, pages 2616-2629.
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Attilio Praderio, Ruan de Villiers, Jingsong Zhou, Marco Satyro, Hendrik A. Kooijman & Ross Taylor. (2023) The unexpected weirdness of rate-based simulation of some high-pressure column operations. Chemical Engineering Research and Design 193, pages 669-676.
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Jan Rotrekl, Jens Abildskov & John O’Connell. (2022) Molecular correlation function integrals for condensed systems with solid-liquid-liquid equilibria. Journal of Molecular Liquids 365, pages 120184.
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Gabriela Guevara-Carrion, Robin Fingerhut & Jadran Vrabec. (2021) Diffusion in multicomponent aqueous alcoholic mixtures. Scientific Reports 11:1.
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Joseph R. Vella. (2019) Fick Diffusion Coefficients of the Gaseous CH 4 –CO 2 System from Molecular Dynamics Simulations Using TraPPE Force Fields at 101.325, 506.625, 1013.25, 2533.12, and 5066.25 kPa . Journal of Chemical & Engineering Data 64:9, pages 3672-3681.
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Sebastián Caro-Ortiz, Remco Hens, Erik Zuidema, Marcello Rigutto, David Dubbeldam & Thijs J.H. Vlugt. (2019) Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions. Fluid Phase Equilibria 485, pages 239-247.
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Ludger Wolff, Seyed Hossein Jamali, Tim M. Becker, Othonas A. Moultos, Thijs J. H. Vlugt & André Bardow. (2018) Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models. Industrial & Engineering Chemistry Research 57:43, pages 14784-14794.
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Seyed Hossein Jamali, Ludger Wolff, Tim M. Becker, André Bardow, Thijs J. H. Vlugt & Othonas A. Moultos. (2018) Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics. Journal of Chemical Theory and Computation 14:5, pages 2667-2677.
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G. Guevara-Carrion, Y. Gaponenko, T. Janzen, J. Vrabec & V. Shevtsova. (2016) Diffusion in Multicomponent Liquids: From Microscopic to Macroscopic Scales. The Journal of Physical Chemistry B 120:47, pages 12193-12210.
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Gabriela Guevara-Carrion, Tatjana Janzen, Y. Mauricio Muñoz-Muñoz & Jadran Vrabec. (2016) Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride. The Journal of Chemical Physics 144:12.
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Sayee Prasaad Balaji, Satesh Gangarapu, Mahinder Ramdin, Ariana Torres-Knoop, Han Zuilhof, Earl L.V. Goetheer, David Dubbeldam & Thijs J.H. Vlugt. (2015) Simulating the Reactions of CO 2 in Aqueous Monoethanolamine Solution by Reaction Ensemble Monte Carlo Using the Continuous Fractional Component Method . Journal of Chemical Theory and Computation 11:6, pages 2661-2669.
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Julien Collell & Guillaume Galliero. (2014) Determination of the thermodynamic correction factor of fluids confined in nano-metric slit pores from molecular simulation. The Journal of Chemical Physics 140:19.
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Sondre K. Schnell, Pablo Englebienne, Jean-Marc Simon, Peter Krüger, Sayee P. Balaji, Signe Kjelstrup, Dick Bedeaux, André Bardow & Thijs J.H. Vlugt. (2013) How to apply the Kirkwood–Buff theory to individual species in salt solutions. Chemical Physics Letters 582, pages 154-157.
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Xin Liu, Sondre K. Schnell, Jean-Marc Simon, Peter Krüger, Dick Bedeaux, Signe Kjelstrup, André Bardow & Thijs J. H. Vlugt. (2013) Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures. International Journal of Thermophysics 34:7, pages 1169-1196.
Crossref
Sayee Prasaad Balaji, Sondre K. Schnell & Thijs J. H. Vlugt. (2013) Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method. Theoretical Chemistry Accounts 132:3.
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