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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 104, 2006 - Issue 18
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Original Articles

Entropy and enthalpy calculations from perturbation and integration thermodynamics methods using molecular dynamics simulations: applications to the calculation of hydration and association thermodynamic properties

Aziz Ghoufi Laboratoire de Thermodynamique des Solutions et des Polymères, UMR CNRS 6003, Université Blaise Pascal, 63177 Aubière Cedex, France
&
Patrice Malfreyt Laboratoire de Thermodynamique des Solutions et des Polymères, UMR CNRS 6003, Université Blaise Pascal, 63177 Aubière Cedex, FranceCorrespondence[email protected]
Pages 2929-2943 | Received 01 Jun 2006, Accepted 04 Jul 2006, Published online: 21 Nov 2006

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Nadia Ben-Cheik Mansour, Julia Paredes, Hengli Zhao, Anthony Szymczyk, Ezzedine Ferjani & Aziz Ghoufi. (2022) Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?. Molecular Physics 120:8.
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Aziz Ghoufi & Patrice Malfreyt. (2021) Interfacial tension of the graphene–water solid–liquid interface: how to handle the electrostatic interactions?. Molecular Physics 119:19-20.
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Ludovic Garnier, Julien Devémy, Christine Bonal & Patrice Malfreyt. (2018) Calculations of potential of mean force: application to ion-pairs and host–guest systems. Molecular Physics 116:15-16, pages 1998-2008.
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A. Ghoufi & P. Malfreyt. (2013) Local description of surface tension through thermodynamic and mechanical definitions. Molecular Simulation 39:8, pages 603-611.
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Gaëlle Filippini, Christine Bonal & Patrice Malfreyt. (2012) Methodological approaches for the free energy calculations in electroactive SAMs. Molecular Physics 110:11-12, pages 1081-1095.
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Aziz Ghoufi & Patrice Malfreyt. (2006) Calculations of the potential of mean force from molecular dynamics simulations using different methodologies: an application to the determination of the binding thermodynamic properties of an ion pair. Molecular Physics 104:22-24, pages 3787-3799.
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Articles from other publishers (41)

Julien Devémy, Alain Dequidt & Patrice Malfreyt. (2023) A Consistent Thermodynamic Characterization of the Adsorption Process through the Calculation of Free Energy Contributions. The Journal of Physical Chemistry B 127:23, pages 5360-5370.
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Pierre Fayon, Julien Devémy, Constance Emeriau-Viard, Karine Ballerat-Busserolles, Florent Goujon, Alain Dequidt, Alain Marty, Patrice Hauret & Patrice Malfreyt. (2023) Energetic and Structural Characterizations of the PET–Water Interface as a Key Step in Understanding Its Depolymerization. The Journal of Physical Chemistry B.
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Jakub Dąbrowski, Wieslaw Nowak & Arkadiusz Ptak. (2022) Enthalpic and entropic contributions to the activation free energy of single noncovalent bonds in molecular systems: A computational methodology. Physical Review A 106:6.
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Mathilde Orselly, Julien Devémy, Agathe Bouvet-Marchand, Alain Dequidt, Cédric Loubat & Patrice Malfreyt. (2022) Molecular interactions at the metal–liquid interfaces. The Journal of Chemical Physics 156:23.
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Meriem Sahnoune, Nicolas Tokhadzé, Sarah Ech Cherif El Kettani, Julien Devémy, Florent Goujon, Philip Chennell, Alain Dequidt, Christelle Goutaudier, Valérie Sautou & Patrice Malfreyt. (2022) Drug Interactions with Plasticized PVCs. ACS Applied Polymer Materials 4:6, pages 4538-4550.
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Anna Helena Mazurek, Łukasz Szeleszczuk & Tomasz Gubica. (2021) Application of Molecular Dynamics Simulations in the Analysis of Cyclodextrin Complexes. International Journal of Molecular Sciences 22:17, pages 9422.
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Meriem Sahnoune, Nicolas Tokhadzé, Julien Devémy, Alain Dequidt, Florent Goujon, Philip Chennell, Valérie Sautou & Patrice Malfreyt. (2021) Understanding and Characterizing the Drug Sorption to PVC and PE Materials. ACS Applied Materials & Interfaces 13:16, pages 18594-18603.
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Anna Helena Mazurek, Łukasz Szeleszczuk & Dariusz Maciej Pisklak. (2021) A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations. International Journal of Molecular Sciences 22:9, pages 4378.
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F. Goujon, P. Malfreyt & D. J. Tildesley. (2019) The pair distribution function in the planar gas–liquid interface: Application to the calculation of the surface tension. The Journal of Chemical Physics 151:20.
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Pascal Renard, Isabelle Canet, Martine Sancelme, Maria Matulova, Iveta Uhliarikova, Boris Eyheraguibel, Lionel Nauton, Julien Devemy, Mounir Traïkia, Patrice Malfreyt & Anne-Marie Delort. 2019. Surfactants and Detergents. Surfactants and Detergents.
Ludovic Garnier, Christine Bonal & Patrice Malfreyt. (2019) Thermodynamics of Supramolecular Associations with Macrocyclic Water-Soluble Hosts. ACS Omega 4:16, pages 16899-16905.
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Thibaud Dreher, Claire Lemarchand, Nicolas Pineau, Emeric Bourasseau, Aziz Ghoufi & Patrice Malfreyt. (2019) Calculation of the interfacial tension of the graphene-water interaction by molecular simulations. The Journal of Chemical Physics 150:1.
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Florent Goujon, Alain Dequidt, Aziz Ghoufi & Patrice Malfreyt. (2018) How Does the Surface Tension Depend on the Surface Area with Coarse-Grained Models?. Journal of Chemical Theory and Computation 14:5, pages 2644-2651.
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Florent Goujon, Bruno Bêche, Patrice Malfreyt & Aziz Ghoufi. (2018) Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces. The Journal of Chemical Physics 148:9.
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H. D. d’Oliveira, X. Davoy, E. Arche, P. Malfreyt & A. Ghoufi. (2017) Test-area surface tension calculation of the graphene-methane interface: Fluctuations and commensurability. The Journal of Chemical Physics 146:21.
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Aziz Ghoufi & Patrice Malfreyt. (2017) Importance of the tail corrections on surface tension of curved liquid-vapor interfaces. The Journal of Chemical Physics 146:8.
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Florent Goujon, Aziz Ghoufi, Patrice Malfreyt & Dominic J. Tildesley. (2016) Can we approach the gas–liquid critical point using slab simulations of two coexisting phases?. The Journal of Chemical Physics 145:12, pages 124702.
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Aziz Ghoufi, Patrice Malfreyt & Dominic J. Tildesley. (2016) Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface. Chemical Society Reviews 45:5, pages 1387-1409.
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Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Aziz Ghoufi & Patrice Malfreyt. (2014) Quantitative Predictions of the Interfacial Tensions of Liquid–Liquid Interfaces through Atomistic and Coarse Grained Models. Journal of Chemical Theory and Computation 10:5, pages 1887-1899.
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Jean Claude Neyt, Aurélie Wender, Véronique Lachet, Anthony Szymczyk, Aziz Ghoufi & Patrice Malfreyt. (2014) How does the electronic continuum model perform in the prediction of the surface tension of salt solutions?. Chemical Physics Letters 595-596, pages 209-213.
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Gaëlle Filippini, Florent Goujon, Christine Bonal & Patrice Malfreyt. (2014) Host–Guest Complexation in the Ferrocenyl Alkanethiols–Thio β-Cyclodextrin Mixed Self-Assembled Monolayers. The Journal of Physical Chemistry C 118:6, pages 3102-3109.
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A.-A. Homman, E. Bourasseau, G. Stoltz, P. Malfreyt, L. Strafella & A. Ghoufi. (2014) Surface tension of spherical drops from surface of tension. The Journal of Chemical Physics 140:3.
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G. Filippini, C. Bonal & P. Malfreyt. (2014) How does the dehydration change the host–guest association under homogeneous and heterogeneous conditions?. Phys. Chem. Chem. Phys. 16:18, pages 8667-8674.
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J. C. Neyt, A. Wender, V. Lachet, A. Ghoufi & P. Malfreyt. (2013) Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions. The Journal of Chemical Physics 139:2.
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Gaëlle Filippini, Florent Goujon, Christine Bonal & Patrice Malfreyt. (2012) Energetic Competition Effects on Thermodynamic Properties of Association between β-CD and Fc Group: A Potential of Mean Force Approach. The Journal of Physical Chemistry C 116:42, pages 22350-22358.
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A. Ghoufi & P. Malfreyt. (2012) Calculation of the surface tension and pressure components from a non-exponential perturbation method of the thermodynamic route. The Journal of Chemical Physics 136:2.
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Gaelle Filippini, Yael Israeli, Florent Goujon, Benoit Limoges, Christine Bonal & Patrice Malfreyt. (2011) Free Energy Calculations in Electroactive Self-Assembled Monolayers (SAMs): Impact of the Chain Length on the Redox Reaction. The Journal of Physical Chemistry B 115:40, pages 11678-11687.
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Aziz Ghoufi, Ivanne Hureau, Ronan Lefort & Denis Morineau. (2011) Hydrogen-Bond-Induced Supermolecular Assemblies in a Nanoconfined Tertiary Alcohol. The Journal of Physical Chemistry C 115:36, pages 17761-17767.
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Aziz Ghoufi & Patrice Malfreyt. (2011) Local pressure components and surface tension of spherical interfaces. Thermodynamic versus mechanical definitions. I. A mesoscale modeling of droplets. The Journal of Chemical Physics 135:10.
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F. Biscay, A. Ghoufi, V. Lachet & P. Malfreyt. (2011) Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations. The Journal of Physical Chemistry C 115:17, pages 8670-8683.
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Aziz Ghoufi, Denis Morineau, Ronan Lefort, Ivanne Hureau, Leila Hennous, Haochen Zhu, Anthony Szymczyk, Patrice Malfreyt & Guillaume Maurin. (2011) Molecular simulations of confined liquids: An alternative to the grand canonical Monte Carlo simulations. The Journal of Chemical Physics 134:7.
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Gaëlle Filippini, Florent Goujon, Christine Bonal & Patrice Malfreyt. (2011) Environment effect on the redox properties of Self-Assembled Monolayers: a theoretical investigation of the nature of the supporting electrolyte. Soft Matter 7:19, pages 8961.
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Gaëlle Filippini, Florent Goujon, Christine Bonal & Patrice Malfreyt. (2010) Toward a Prediction of the Redox Properties of Electroactive SAMs: A Free Energy Calculation by Molecular Simulation. The Journal of Physical Chemistry B 114:40, pages 12897-12907.
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Patrick Maurer & Radu Iftimie. (2010) Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: First-principles free energy and entropy calculations . The Journal of Chemical Physics 132:7.
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F. Biscay, A. Ghoufi, V. Lachet & P. Malfreyt. (2009) Monte Carlo Simulations of the Pressure Dependence of the Water−Acid Gas Interfacial Tensions. The Journal of Physical Chemistry B 113:43, pages 14277-14290.
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F. Biscay, A. Ghoufi, V. Lachet & P. Malfreyt. (2009) Monte Carlo calculation of the methane-water interfacial tension at high pressures. The Journal of Chemical Physics 131:12.
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Shiqi Zhou & J. R. Solana. (2009) Progress in the Perturbation Approach in Fluid and Fluid-Related Theories. Chemical Reviews 109:6, pages 2829-2858.
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F. Biscay, A. Ghoufi, F. Goujon, V. Lachet & P. Malfreyt. (2009) Calculation of the surface tension from Monte Carlo simulations: Does the model impact on the finite-size effects?. The Journal of Chemical Physics 130:18.
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F. Biscay, A. Ghoufi, V. Lachet & P. Malfreyt. (2009) Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA). Physical Chemistry Chemical Physics 11:29, pages 6132.
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John E. Adams, Jack R. Cox, Andrew J. Christiano & Carol A. Deakyne. (2008) Molecular Dynamics of Host−Guest Complexes of Small Gas Molecules with Calix[4]arenes. The Journal of Physical Chemistry A 112:30, pages 6829-6839.
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Aziz Ghoufi & Patrice Malfreyt. (2006) Calculation of the absolute thermodynamic properties of association of host-guest systems from the intermolecular potential of mean force. The Journal of Chemical Physics 125:22.
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