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Soft Materials Volume 10, 2012 - Issue 1-3: Molecular Modeling and Simulation in Process and Materials Engineering
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Original Articles

Activity Coefficients of Complex Molecules by Molecular Simulation and Gibbs-Duhem Integration

Sascha Hempel Laboratory of Thermodynamics, Department of Biochemical and Chemical Engineering, TU Dortmund, Dortmund, Germany
,
Jan Fischer Laboratory of Thermodynamics, Department of Biochemical and Chemical Engineering, TU Dortmund, Dortmund, Germany
,
Dietmar Paschek Department of Physical Chemistry, Universitaet Rostock, Rostock, Germany
&
Gabriele Sadowski Laboratory of Thermodynamics, Department of Biochemical and Chemical Engineering, TU Dortmund, Dortmund, GermanyCorrespondence[email protected]
Pages 26-41 | Received 18 Mar 2010, Accepted 10 Jun 2010, Published online: 07 Dec 2011

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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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Rui T. Raice, Eulália Chiau, Ingegerd Sjoholm & Bjorn Bergenstahl. (2015) The Loss of Aroma Components of the Fruit of Vangueria infausta L. (African Medlar) After Convective Drying. Drying Technology 33:8, pages 887-895.
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Sayee Prasaad Balaji, Sondre K. Schnell, Erin S. McGarrity & Thijs J.H. Vlugt. (2013) A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method. Molecular Physics 111:2, pages 287-296.
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Aashutosh Mistry, Zhou Yu, Lei Cheng & Venkat Srinivasan. (2023) On Relative Importance of Vehicular and Structural Motions in Defining Electrolyte Transport. Journal of The Electrochemical Society 170:11, pages 110536.
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Parsa Habibi, Julien R. T. Postma, Johan T. Padding, Poulumi Dey, Thijs J. H. Vlugt & Othonas A. Moultos. (2023) Thermodynamic and Transport Properties of H 2 /H 2 O/NaB(OH) 4 Mixtures Using the Delft Force Field (DFF/B(OH) 4 – ) . Industrial & Engineering Chemistry Research 62:30, pages 11992-12005.
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Dinis O. Abranches, Edward J. Maginn & Yamil J. Colón. (2023) Activity coefficient acquisition with thermodynamics‐informed active learning for phase diagram construction. AIChE Journal 69:8.
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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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Aokai Zhang, Xiuling Yang, Feng Yang, Chunmei Zhang, Qixiong Zhang, Gaigai Duan & Shaohua Jiang. (2023) Research Progress of the Ion Activity Coefficient of Polyelectrolytes: A Review. Molecules 28:5, pages 2042.
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Dominika O. Wasik, H. Mert Polat, Mahinder Ramdin, Othonas A. Moultos, Sofia Calero & Thijs J. H. Vlugt. (2022) Solubility of CO 2 in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study . The Journal of Physical Chemistry C 126:45, pages 19424-19434.
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Noura Dawass, Jilles Langeveld, Mahinder Ramdin, Elena Pérez-Gallent, Angel A. Villanueva, Erwin J. M. Giling, Jort Langerak, Leo J. P. van den Broeke, Thijs J. H. Vlugt & Othonas A. Moultos. (2022) Solubilities and Transport Properties of CO 2 , Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate . The Journal of Physical Chemistry B 126:19, pages 3572-3584.
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Julia Gebhardt, Matthias Kiesel, Sereina Riniker & Niels Hansen. (2020) Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients. Journal of Chemical Information and Modeling 60:11, pages 5319-5330.
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Sydnee N. Roese, Justin D. Heintz, Cole B. Uzat, Alexa J. Schmidt, Griffin V. Margulis, Spencer J. Sabatino & Andrew S. Paluch. (2020) Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K. Processes 8:5, pages 623.
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Mária Lbadaoui-Darvas & Satoshi Takahama. (2019) Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory. The Journal of Physical Chemistry B 123:50, pages 10757-10768.
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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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Johannes Ingenmey, Jan Blasius, Gwydyon Marchelli, Alexander Riegel & Barbara Kirchner. (2018) A Cluster Approach for Activity Coefficients: General Theory and Implementation. Journal of Chemical & Engineering Data 64:1, pages 255-261.
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Jörg Baz, Julia Gebhardt, Hamzeh Kraus, Daniel Markthaler & Niels Hansen. (2018) Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations. Chemie Ingenieur Technik 90:11, pages 1864-1875.
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Valerio Ferrario, Niels Hansen & Jürgen Pleiss. (2018) Interpretation of cytochrome P450 monooxygenase kinetics by modeling of thermodynamic activity. Journal of Inorganic Biochemistry 183, pages 172-178.
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Maximilian Kohns, Martin Horsch & Hans Hasse. (2017) Activity coefficients from molecular simulations using the OPAS method. The Journal of Chemical Physics 147:14.
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Daniel Markthaler, Julia Gebhardt, Sven Jakobtorweihen & Niels Hansen. (2017) Molecular Simulations of Thermodynamic Properties for the System α -Cyclodextrin/Alcohol in Aqueous Solution . Chemie Ingenieur Technik 89:10, pages 1306-1314.
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Gabriele RaabeGabriele Raabe. 2017. Molecular Simulation Studies on Thermophysical Properties. Molecular Simulation Studies on Thermophysical Properties 191 256 .
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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Niels Hansen, Philippe H. Hünenberger & Wilfred F. van Gunsteren. (2013) Efficient Combination of Environment Change and Alchemical Perturbation within the Enveloping Distribution Sampling (EDS) Scheme: Twin-System EDS and Application to the Determination of Octanol–Water Partition Coefficients. Journal of Chemical Theory and Computation 9:3, pages 1334-1346.
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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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