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1

Interactions and Ordering of Ionic Liquids at a Metal Surface

Mendonça, Ana C. F., Malfreyt, Patrice, Pádua, Agílio A. H.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 3.51 MB

english, 2012

2

Calculation of the surface tension of planar interfaces by molecular simulations: from Lennard-Jones fluids to binary mixtures

Malfreyt, Patrice

Journal:

Molecular Simulation

Year:

2014

Language:

english

File:

PDF, 280 KB

english, 2014

3

Coarse-Graining the Liquid–Liquid Interfaces with the MARTINI Force Field: How Is the Interfacial Tension Reproduced?

Ndao, Makha, Devémy, Julien, Ghoufi, Aziz, Malfreyt, Patrice

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 4.08 MB

english, 2015

4

Monte Carlo simulations of the static friction between two grafted polymer brushes

Mendonça, Ana Catarina Fernandes, Goujon, Florent, Malfreyt, Patrice, Tildesley, D J

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.98 MB

english, 2016

5

Methodological approaches for the free energy calculations in electroactive SAMs

Filippini, Gaëlle, Bonal, Christine, Malfreyt, Patrice

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 1.85 MB

english, 2012

6

Importance of the tail corrections on surface tension of curved liquid-vapor interfaces

Ghoufi, Aziz, Malfreyt, Patrice

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 5.02 MB

english, 2017

7

Calculations of potential of mean force: application to ion-pairs and host–guest systems

Garnier, Ludovic, Devémy, Julien, Bonal, Christine, Malfreyt, Patrice

Journal:

Molecular Physics

Year:

2018

Language:

english

File:

PDF, 929 KB

english, 2018

8

Dissipative Particle Dynamics Simulations in the Grand Canonical Ensemble: Applications to Polymer Brushes

Florent Goujon, Patrice Malfreyt, Dominic J. Tildesley

Journal:

Year:

2004

Language:

english

File:

PDF, 165 KB

english, 2004

9

Methodology for the Calculation of the Potential of Mean Force for a Cation–π Complex in Water

Aziz Ghoufi, Pierre Archirel, Jean-Pierre Morel, Nicole Morel-Desrosiers, Anne Boutin, Patrice Malfreyt

Journal:

Year:

2007

Language:

english

File:

PDF, 252 KB

english, 2007

10

Structure and thermodynamic properties from molecular dynamics simulations of the polyethylene crystal

Emmanuel Duffour, Patrice Malfreyt

Journal:

Year:

2002

Language:

english

File:

PDF, 394 KB

english, 2002

11

Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface

Goujon, Florent, Malfreyt, Patrice, Simon, Jean-Marc, Boutin, Anne, Rousseau, Bernard, Fuchs, Alain H.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 415 KB

english, 2004

12

Modeling the Pressure Dependence of Acid Gas + n -Alkane Interfacial Tensions Using Atomistic Monte Carlo Simulations.

Neyt, Jean-Claude, Wender, Aurélie, Lachet, Véronique, Malfreyt, Patrice

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 4.05 MB

english, 2012

13

Coarse Grained Simulations of the Electrolytes at the Water–Air Interface from Many Body Dissipative Particle Dynamics

Ghoufi, Aziz, Malfreyt, Patrice

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 664 KB

english, 2012

14

Energetic Competition Effects on Thermodynamic Properties of Association between β-CD and Fc Group: A Potential of Mean Force Approach

Filippini, Gaëlle, Goujon, Florent, Bonal, Christine, Malfreyt, Patrice

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 524 KB

english, 2012

15

Why is the association of supramolecular assemblies different under homogeneous and heterogeneous conditions?

Filippini, Gaëlle, Bonal, Christine, Malfreyt, Patrice

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 373 KB

english, 2012

16

Recent advances in Many Body Dissipative Particles Dynamics simulations of liquid-vapor interfaces

Aziz Ghoufi, Janine Emile, Patrice Malfreyt

Journal:

The European Physical Journal E

Year:

2013

Language:

english

File:

PDF, 1.28 MB

english, 2013

17

Interactions between metal cations and the ionophore lasalocid. Part 13. Structure of 1:1 and 2:1 lasalocid anion?divalent cation complexes in methanol

Mimouni, Mostafa, Malfreyt, Patrice, Lyazghi, Rachid, Palma, Marc, Pascal, Yves, Dauphin, G�rard, Juillard, Jean

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1995

Language:

english

File:

PDF, 1.03 MB

english, 1995

18

Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces: Prediction of the Friction

Mendonça, Ana C. F., Pádua, Agílio A. H., Malfreyt, Patrice

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 3.53 MB

english, 2013

19

Local pressure components and surface tension of spherical interfaces. Thermodynamic versus mechanical definitions. I. A mesoscale modeling of droplets

Ghoufi, Aziz, Malfreyt, Patrice

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.48 MB

english, 2011

20

Dissipative particle dynamics simulation of grafted polymer brushes under shear

Irfachsyad, Danial, Tildesley, Dominic, Malfreyt, Patrice

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 216 KB

english, 2002

21

Frictional forces in polyelectrolyte brushes: effects of sliding velocity, solvent quality and salt

Goujon, Florent, Ghoufi, Aziz, Malfreyt, Patrice, Tildesley, Dominic J.

Journal:

Year:

2012

Language:

english

File:

PDF, 588 KB

english, 2012

22

Interactions between polymer brushes and a polymer solution: mesoscale modelling of the structural and frictional properties

Goujon, Florent, Malfreyt, Patrice, Tildesley, Dominic J.

Journal:

Year:

2010

Language:

english

File:

PDF, 513 KB

english, 2010

23

Electrostatic Interactions in Dissipative Particle Dynamics: Toward a Mesoscale Modeling of the Polyelectrolyte Brushes

Ibergay, Cyrille, Malfreyt, Patrice, Tildesley, Dominic J.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 621 KB

english, 2009

24

The kinetic friction coefficient of neutral and charged polymer brushes

Goujon, Florent, Ghoufi, Aziz, Malfreyt, Patrice, Tildesley, Dominic J.

Journal:

Year:

2013

Language:

english

File:

PDF, 600 KB

english, 2013

25

Mesoscale Modeling of Polyelectrolyte Brushes with Salt

Ibergay, Cyrille, Malfreyt, Patrice, Tildesley, Dominic J.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 560 KB

english, 2010

26

Interaction between two polyelectrolyte brushes: a mesoscale modelling of the compression

Ibergay, Cyrille, Malfreyt, Patrice, Tildesley, Dominic J.

Journal:

Year:

2011

Language:

english

File:

PDF, 409 KB

english, 2011

27

Mesoscopic Simulation of Entangled Polymer Brushes under Shear: Compression and Rheological Properties

Goujon, Florent, Malfreyt, Patrice, Tildesley, Dominic J.

Journal:

Year:

2009

Language:

english

File:

PDF, 946 KB

english, 2009

28

Prediction of the concentration dependence of the surface tension and density of salt solutions: atomistic simulations using Drude oscillator polarizable and nonpolarizable models

Neyt, Jean-Claude, Wender, Aurélie, Lachet, Véronique, Ghoufi, Aziz, Malfreyt, Patrice

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.95 MB

english, 2013

29

Prediction of the Temperature Dependence of the Surface Tension Of SO 2 , N 2 , O 2 , and Ar by Monte Carlo Molecular Simulations

Neyt, Jean-Claude, Wender, Aurélie, Lachet, Véronique, Malfreyt, Patrice

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.93 MB

english, 2011

30

Vapour-Liquid Phase Equilibria of n-alkanes by Direct Monte Carlo Simulations

Goujon, Florent, Malfreyt, Patrice, Boutin, Anne, Fuchs, Alain H.

Journal:

Molecular Simulation

Year:

2001

Language:

english

File:

PDF, 705 KB

english, 2001

31

Effect of alkyl chain length and hydroxyl group functionalization on the surface properties of imidazolium ionic liquids

Pensado, Alfonso S., Gomes, Margarida F. Costa, Lopes, José N. Canongia, Malfreyt, Patrice, Pádua, Agílio A. H.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.06 MB

english, 2011

32

Tracking the Structural Dynamics of Hybrid Layered Double Hydroxides

Pisson, Julien, Morel-Desrosiers, Nicole, Morel, Jean Pierre, de Roy, André, Leroux, Fabrice, Taviot-Guého, Christine, Malfreyt, Patrice

Journal:

Chemistry of Materials

Year:

2011

Language:

english

File:

PDF, 4.50 MB

english, 2011

33

A Transferable Force Field To Predict Phase Equilibria and Surface Tension of Ethers and Glycol Ethers

Ferrando, Nicolas, Lachet, Véronique, Pérez-Pellitero, Javier, Mackie, Allan D., Malfreyt, Patrice, Boutin, Anne

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 1.41 MB

english, 2011

34

Molecular Dynamics Simulations of the Liquid Surface of the Ionic Liquid 1-Hexyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)amide: Structure and Surface Tension

Sanmartín Pensado, Alfonso, Malfreyt, Patrice, Pádua, Agílio A. H.

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 3.84 MB

english, 2009

35

Configurational temperature and local properties of the anisotropic Gay–Berne liquid crystal model: Applications to the isotropic liquid/vapor interface and isotropic/nematic transition

Ghoufi, Aziz, Morineau, Denis, Lefort, Ronan, Malfreyt, Patrice

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 854 KB

english, 2011

36

Novel ionic lubricants for amorphous carbon surfaces: molecular modeling of the structure and friction

Mendonça, Ana C. F., Fomin, Yu. D., Malfreyt, Patrice, Pádua, Agílio A. H.

Journal:

Year:

2013

Language:

english

File:

PDF, 1007 KB

english, 2013

37

Direct Monte Carlo simulations of the equilibrium properties of n-pentane liquid–vapor interface

Goujon, Florent, Malfreyt, Patrice, Boutin, Anne, Fuchs, Alain H.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 528 KB

english, 2002

38

Atomistic and energetic descriptions of self-assembled monolayers of differently endgroup-functionalized alkanethiols adsorbed on the gold substrate by using molecular simulations

Filippini, Gaëlle, Bonal, Christine, Malfreyt, Patrice

Journal:

Year:

2013

Language:

english

File:

PDF, 1.23 MB

english, 2013

39

Toward a Prediction of the Redox Properties of Electroactive SAMs: A Free Energy Calculation by Molecular Simulation

Filippini, Gaëlle, Goujon, Florent, Bonal, Christine, Malfreyt, Patrice

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 4.84 MB

english, 2010

40

Calculation of the surface tension of liquid copper from atomistic Monte Carlo simulations

Bourasseau, Emeric, Homman, Ahmed-Amine, Durand, Olivier, Ghoufi, Aziz, Malfreyt, Patrice

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2013

Language:

english

File:

PDF, 533 KB

english, 2013

41

Adsorption of n-alkane vapours at the water surface

Biscay, Frédéric, Ghoufi, Aziz, Malfreyt, Patrice

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.92 MB

english, 2011

42

How does the electronic continuum model perform in the prediction of the surface tension of salt solutions?

Neyt, Jean Claude, Wender, Aurélie, Lachet, Véronique, Szymczyk, Anthony, Ghoufi, Aziz, Malfreyt, Patrice

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

43

Concentration Dependence of the Dielectric Permittivity, Structure, and Dynamics of Aqueous NaCl Solutions: Comparison between the Drude Oscillator and Electronic Continuum Models

Renou, Richard, Ding, Minxia, Zhu, Haochen, Szymczyk, Anthony, Malfreyt, Patrice, Ghoufi, Aziz

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.71 MB

english, 2014

44

Quantitative Predictions of the Interfacial Tensions of Liquid–Liquid Interfaces through Atomistic and Coarse Grained Models

Neyt, Jean-Claude, Wender, Aurélie, Lachet, Véronique, Ghoufi, Aziz, Malfreyt, Patrice

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 3.55 MB

english, 2014

45

Free Energy Calculations in Electroactive Self-Assembled Monolayers (SAMs): Impact of the Chain Length on the Redox Reaction

Filippini, Gaelle, Israeli, Yael, Goujon, Florent, Limoges, Benoit, Bonal, Christine, Malfreyt, Patrice

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 4.35 MB

english, 2011

46

Using Molecular Simulation to Understand the Structure of [C 2 C 1 im] + –Alkylsulfate Ionic Liquids: Bulk and Liquid–Vapor Interfaces

Paredes, Xavier, Fernández, Josefa, Pádua, Agílio A. H., Malfreyt, Patrice, Malberg, Friedrich, Kirchner, Barbara, Pensado, Alfonso Sanmartín

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.57 MB

english, 2012

47

Bulk and Liquid–Vapor Interface of Pyrrolidinium-Based Ionic Liquids: A Molecular Simulation Study

Paredes, Xavier, Fernández, Josefa, Pádua, Agílio A. H., Malfreyt, Patrice, Malberg, Friedrich, Kirchner, Barbara, Pensado, Alfonso S.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.87 MB

english, 2014

48

Host–Guest Complexation in the Ferrocenyl Alkanethiols–Thio β-Cyclodextrin Mixed Self-Assembled Monolayers

Filippini, Gaëlle, Goujon, Florent, Bonal, Christine, Malfreyt, Patrice

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 4.43 MB

english, 2014

49

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

Ghoufi, Aziz, Malfreyt, Patrice

Journal:

Molecular Physics

Year:

2006

Language:

english

File:

PDF, 325 KB

english, 2006

50

Environment effect on the redox properties of Self-Assembled Monolayers: a theoretical investigation of the nature of the supporting electrolyte

Filippini, Gaëlle, Goujon, Florent, Bonal, Christine, Malfreyt, Patrice

Journal:

Year:

2011

Language:

english

File:

PDF, 446 KB

english, 2011