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1

Separation of CO2–CH4 mixtures in the mesoporous MIL-100(Cr) MOF: experimental and modelling approaches

Hamon, Lomig, Heymans, Nicolas, Llewellyn, Philip L., Guillerm, Vincent, Ghoufi, Aziz, Vaesen, Sébastien, Maurin, Guillaume, Serre, Christian, De Weireld, Guy, Pirngruber, Gerhard D.

Journal:

Dalton Transactions

Year:

2012

Language:

english

File:

PDF, 1.68 MB

english, 2012

2

Surface tension of spherical drops from surface of tension

Homman, A.-A., Bourasseau, E., Stoltz, G., Malfreyt, P., Strafella, L., Ghoufi, A.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 883 KB

english, 2014

3

Influence of the pore length on the properties of water confined in a silica nanopore

Renou, Richard, Szymczyk, Anthony, Ghoufi, Aziz

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 496 KB

english, 2014

4

Calculation of the surface tension of pure tin from atomistic simulations of liquid–vapour systems

Bourasseau, E., Filippini, G., Ghoufi, A., Malfreyt, P.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 239 KB

english, 2014

5

Computation of the hindrance factor for the diffusion for nanoconfined ions: molecular dynamics simulations versus continuum-based models

Zhu, Haochen, Ghoufi, Aziz, Szymczyk, Anthony, Balannec, Béatrice, Morineau, Denis

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 647 KB

english, 2012

6

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

7

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

Neyt, J. C., Wender, A., Lachet, V., Ghoufi, A., Malfreyt, P.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.69 MB

english, 2013

8

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

9

Microstructure of nonideal methanol binary liquid mixtures

Essafri, I., Ghoufi, A.

Journal:

Physical Review E

Year:

2019

Language:

english

File:

PDF, 2.79 MB

english, 2019

10

Water nano-diffusion through the Nafion fuel cell membrane

Gilois, Baptiste, Goujon, Florent, Fleury, Alexandre, Soldera, Armand, Ghoufi, Aziz

Journal:

Journal of Membrane Science

Year:

2020

File:

PDF, 9.30 MB

2020

11

Symmetry breakings in a metal organic framework with a confined guest

Mariette, CÃ©line, Trzop, ElÅ¼bieta, Mevellec, Jean-Yves, Boucekkine, Abdou, Ghoufi, Aziz, Maurin, Guillaume, Collet, Eric, MuÃ±oz, M. Carmen, Real, JosÃ© Antonio, Toudic, Bertrand

Journal:

Physical Review B

Year:

2020

File:

PDF, 4.23 MB

2020

12

Quasi-Elastic Neutron Scattering and Molecular Dynamics Study of Methane Diffusion in Metal Organic Frameworks MIL-47(V) and MIL-53(Cr)

Nilton Rosenbach Jr., Hervé Jobic, Aziz Ghoufi, Fabrice Salles, Guillaume Maurin, Sandrine Bourrelly, Philip L. Llewellyn, Thomas Devic, Christian Serre, Gérard Férey

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 427 KB

english, 2008

13

Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2 Adsorption

Fabrice Salles, Aziz Ghoufi, Guillaume Maurin, Robert G. Bell, Caroline Mellot-Draznieks, Gérard Férey

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 379 KB

english, 2008

14

Transport Diffusivity of CO2 in the Highly Flexible Metal–Organic Framework MIL-53(Cr)

Fabrice Salles, Hervé Jobic, Aziz Ghoufi, Philip L. Llewellyn, Christian Serre, Sandrine Bourrelly, Gérard Férey, Guillaume Maurin

Journal:

Angewandte Chemie

Year:

2009

Language:

english

File:

PDF, 414 KB

english, 2009

15

Quasi-Elastic Neutron Scattering and Molecular Dynamics Study of Methane Diffusion in Metal Organic Frameworks MIL-47(V) and MIL-53(Cr)

Nilton Rosenbach Jr., Hervé Jobic, Aziz Ghoufi, Fabrice Salles, Guillaume Maurin, Sandrine Bourrelly, Philip L. Llewellyn, Thomas Devic, Christian Serre, Gérard Férey

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 427 KB

english, 2008

16

Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2 Adsorption

Fabrice Salles, Aziz Ghoufi, Guillaume Maurin, Robert G. Bell, Caroline Mellot-Draznieks, Gérard Férey

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 379 KB

english, 2008

17

Transport Diffusivity of CO2 in the Highly Flexible Metal–Organic Framework MIL-53(Cr)

Fabrice Salles, Hervé Jobic, Aziz Ghoufi, Philip L. Llewellyn, Christian Serre, Sandrine Bourrelly, Gérard Férey, Guillaume Maurin

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 414 KB

english, 2009

18

Unusual Chain-Length Dependence of the Diffusion of n-Alkanes in the Metal–Organic Framework MIL-47(V): The Blowgun Effect

Dr. Hervé Jobic, Dr. Nilton Rosenbach Jr., Dr. Aziz Ghoufi, Dr. Daniil I. Kolokolov, Dr. Pascal. G. Yot, Dr. Thomas Devic, Dr. Christian Serre, Prof. Gérard Férey, Dr. Guillaume Maurin

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 378 KB

english, 2010

19

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

20

Adsorption of CO2, CH4 and their binary mixture in Faujasite NaY: A combination of molecular simulations with gravimetry–manometry and microcalorimetry measurements

A. Ghoufi, L. Gaberova, J. Rouquerol, D. Vincent, P.L. Llewellyn, G. Maurin

Journal:

Microporous and Mesoporous Materials

Year:

2009

Language:

english

File:

PDF, 886 KB

english, 2009

21

Pore dimensionality effects on the dynamics of a nanoconfined liquid-crystal

Qing Ji, Ronan Lefort, Aziz Ghoufi, Denis Morineau

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 694 KB

english, 2009

22

Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA)

Biscay, F., Ghoufi, A., Lachet, V., Malfreyt, P.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.87 MB

english, 2009

23

Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations

Biscay, F., Ghoufi, A., Lachet, V., Malfreyt, P.

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 3.25 MB

english, 2011

24

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

25

Molecular Insight into the Adsorption of H2S in the Flexible MIL-53(Cr) and Rigid MIL-47(V) MOFs: Infrared Spectroscopy Combined to Molecular Simulations

Hamon, Lomig, Leclerc, Hervé, Ghoufi, Aziz, Oliviero, Laetitia, Travert, Arnaud, Lavalley, Jean-Claude, Devic, Thomas, Serre, Christian, Férey, Gérard, De Weireld, Guy

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 3.06 MB

english, 2011

26

Co-adsorption and Separation of CO2−CH4 Mixtures in the Highly Flexible MIL-53(Cr) MOF

Llewellyn, Philip L., Devic, Thomas, Ghoufi, Aziz, Clet, Guillaume, Guillerm, Vincent, Pirngruber, Gerhard D., Maurin, Guillaume, Hamon, Lomig, Serre, Christian, Driver, Gordon

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1.75 MB

english, 2009

27

Evaluation of MIL-47(V) for CO 2 -Related Applications

Llewellyn, Philip L., Bourrelly, Sandrine, Vagner, Christelle, Heymans, Nicolas, Leclerc, Hervé, Ghoufi, Aziz, Bazin, Philippe, Vimont, Alexandre, Daturi, Marco, Devic, Thomas, Serre, Christian, Weire

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.64 MB

english, 2013

28

Gibbs Free Energy Perturbation Calculations: An Application to the Binding of Alkylammonium Cations by a Water-Soluble Calixarene

Ghoufi, A., Bonal, C., Morel, J. P., Morel-Desrosiers, N., Malfreyt, P.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 172 KB

english, 2004

29

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

30

Calculation of the surface tension from Monte Carlo simulations: Does the model impact on the finite-size effects?

Biscay, F., Ghoufi, A., Goujon, F., Lachet, V., Malfreyt, P.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.16 MB

english, 2009

31

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

32

Calculation of the surface tension and pressure components from a non-exponential perturbation method of the thermodynamic route

Ghoufi, A., Malfreyt, P.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 708 KB

english, 2012

33

Toward a Coarse Graining/All Atoms Force Field (CG/AA) from a Multiscale Optimization Method: An Application to the MCM-41 Mesoporous Silicates

Ghoufi, A., Morineau, D., Lefort, R., Malfreyt, P.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 3.27 MB

english, 2010

34

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

35

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

36

Monte Carlo calculation of the methane-water interfacial tension at high pressures

Biscay, F., Ghoufi, A., Lachet, V., Malfreyt, P.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 2.38 MB

english, 2009

37

Nanoconfined Electrolyte Solutions in Porous Hydrophilic Silica Membranes

Renou, R., Ghoufi, A., Szymczyk, A., Zhu, H., Neyt, J.-C., Malfreyt, P.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 3.87 MB

english, 2013

38

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

39

Giant optical activity of sugar in thin soap films

Emile, Janine, Emile, Olivier, Ghoufi, Aziz, Moréac, Alain, Casanova, Federico, Ding, Minxia, Houizot, Patrick

Journal:

Journal of Colloid and Interface Science

Year:

2013

Language:

english

File:

PDF, 875 KB

english, 2013

40

-alkane liquid-vapor interface: Interfacial properties and their long range corrections

Ibergay, C., Ghoufi, A., Goujon, F., Ungerer, P., Boutin, A., Rousseau, B., Malfreyt, P.

Journal:

Physical Review E

Year:

2007

Language:

english

File:

PDF, 513 KB

english, 2007

41

Surface Tensions of Linear and Branched Alkanes from Monte Carlo Simulations Using the Anisotropic United Atom Model

Biscay, F., Ghoufi, A., Goujon, F., Lachet, V., Malfreyt, P.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 1.95 MB

english, 2008

42

Structures and Energetics of Complexes of the p -Sulfonatocalix[4]arene with Ammonium, Alkylammonium, and Tetraalkylammonium Cations in Water Using Molecular Dynamics Simulations

Ghoufi, A., Bonal, C., Morel, J. P., Morel-Desrosiers, N., Malfreyt, P.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 232 KB

english, 2004

43

Calculation of the surface tension from multibody dissipative particle dynamics and Monte Carlo methods

Ghoufi, A., Malfreyt, P.

Journal:

Physical Review E

Year:

2010

Language:

english

File:

PDF, 573 KB

english, 2010

44

Large breathing of the MOF MIL-47(VIV) under mechanical pressure: a joint experimental–modelling exploration

Yot, Pascal G., Ma, Qintian, Haines, Julien, Yang, Qingyuan, Ghoufi, Aziz, Devic, Thomas, Serre, Christian, Dmitriev, Vladimir, Férey, Gérard, Zhong, Chongli, Maurin, Guillaume

Journal:

Chemical Science

Year:

2012

Language:

english

File:

PDF, 337 KB

english, 2012

45

Zhu et al. Reply:

Zhu, H., Ghoufi, A., Szymczyk, A., Balannec, B., Morineau, D.

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 228 KB

english, 2013

46

Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal–organic frameworks: a combination of molecular simulations and microcalorimetry/gravimetry measurements

Rosenbach Jr, N., Ghoufi, A., Déroche, I., Llewellyn, P. L., Devic, T., Bourrelly, S., Serre, C., Férey, G., Maurin, G.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.39 MB

english, 2010

47

Solvation Effects on Self-Association and Segregation Processes in tert -Butanol–Aprotic Solvent Binary Mixtures

Abdel Hamid, A. R., Lefort, R., Lechaux, Y., Moréac, A., Ghoufi, A., Alba-Simionesco, C., Morineau, D.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 506 KB

english, 2013

48

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

49

Molecular Dynamics Simulations of Nanofiltration Membranes: Construction and Microscopic Standpoint

Ding, M.D., Szymczyk, A.S., Ghoufi, A.G. Aziz

Journal:

Procedia Engineering

Year:

2012

File:

PDF, 554 KB

2012

50

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