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Adsorption and dynamics of linear and mono-branched hexane isomers in MIL-140 metal–organic frameworks
Hengli Zhao
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José Silva
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Adriano Henrique
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Journal articles
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Molecular Dynamics Simulation Study of Organic Solvents Confined in PIM-1 and P84 Polyimide Membranes
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Cutting-edge molecular modelling to unveil new microscopic insights into the guest-controlled flexibility of metal–organic frameworks
Hengli Zhao
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Camille Pelgrin-Morvan
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Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?
Nadia Ben Chiekh Mansour
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Julia Paredes
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Hengli Zhao
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Anthony Szymczyk
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Ezzedine Ferjani
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Journal articles
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Effective Separation of Hexane Isomers in the Zr-MIL-140B Metal–Organic Framework Assisted by Applying Mechanical Pressure
Hengli Zhao
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Guillaume Maurin
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Aziz Ghoufi
Journal articles
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Interactions between methanol/toluene binary mixtures and an organic solvent nanofiltration PIM-1 membrane
M.-L. Ouinten
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Anthony Szymczyk
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Aziz Ghoufi
Journal articles
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Interfacial tension of the graphene-water solid-liquid interface: how to handle the electrostatic interactions?
Aziz Ghoufi
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Patrice Malfreyt
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Static dielectric permittivity of ionic liquids ultraconfined in carbon nanotubes
Nadia Ben Chiekh Mansour
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M.-L. Ouinten
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Armand Soldera
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Anthony Szymczyk
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Aziz Ghoufi
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Journal articles
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Effect of the alkyl chain length on the non-ideality and the microstructure of alcohol binary mixtures
I. Essafri
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Aziz Ghoufi
Journal articles
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Molecular Insight into the Slow Dynamics of C 4 Hydrocarbons in the Zeolitic–Imidazole Framework (ZIF-8)
Alexander Khudozhitkov
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Aziz Ghoufi
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Sergei Arzumanov
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Daniil Kolokolov
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Journal articles
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Dynamics of water confined in mesopores with variable surface interaction
Aicha Jani
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Mark Busch
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J Benedikt Mietner
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Jacques Ollivier
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Markus Appel
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Journal articles
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Tuning the hexane isomer separation performances of Zeolitic Imidazole Framework-8 using mechanical pressure
Hengli Zhao
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Guillaume Maurin
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Aziz Ghoufi
Journal articles
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Associated molecular liquids at the graphene monolayer interface
Florent Goujon
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Aziz Ghoufi
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Patrice Malfreyt
Journal articles
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Dynamic Heterogeneities in Liquid Mixtures Confined in Nanopores
Ramona Mhanna
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Pierre Catrou
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Sujeet Dutta
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Ronan Lefort
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Ilham Essafri
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Journal articles
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Anomalous dynamics of water at the octopeptide lanreotide surface
Florian Pinzan
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Franck Artzner
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Aziz Ghoufi
Journal articles
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Hexane isomers separation on an isoreticular series of microporous Zr carboxylate metal organic frameworks
Adriano Henrique
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Tanmoy Maity
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Hengli Zhao
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Pedro F. Brantuas
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Alirio E. Rodrigues
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Symmetry breakings in a metal organic framework with a confined guest
Céline Mariette
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Elzbieta Trzop
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Jean-Yves Mevellec
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Abdou Boucekkine
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Aziz Ghoufi
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Journal articles
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Tailoring the separation properties of flexible metal-organic frameworks using mechanical pressure
N. Chanut
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Aziz Ghoufi
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M.-V. Coulet
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S. Bourrelly
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B. Kuchta
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Journal articles
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Molecular origin of the prepeak in the structure factor of alcohols
Aziz Ghoufi
Journal articles
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Force-Field Simulations of a Hydrated Lanreotide-Based Derivative: Hydration, Dynamics, and Numerical Evidence of Self-Assembly in Dimers
Florian Pinzan
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Franck Artzner
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Aziz Ghoufi
Journal articles
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Computational Assessment of Water Desalination Performance of Multi-Walled Carbon Nanotubes
Aziz Ghoufi
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Anthony Szymczyk
Journal articles
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Water nano-diffusion through the Nafion fuel cell membrane
B. Gilois
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A. Fleury
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A. Soldera
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Aziz Ghoufi
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Journal articles
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Anomalous Dynamics of a Nanoconfined Gas in a Soft Metal-Organics Framework
Roald Boulé
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Thierry Bataille
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Laurent Le Pollès
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Nathalie Audebrand
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Journal articles
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Single-File Diffusion of Neo-Pentane Confined in the MIL-47(V) Metal-Organic Framework
Aziz Ghoufi
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Guillaume Maurin
Journal articles
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Calculation of the interfacial tension of the graphene-water interaction by molecular simulations
Thibaud Dreher
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Claire Lemarchand
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Nicolas Pineau
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Emeric Bourasseau
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Aziz Ghoufi
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Microphase separation of a miscible binary liquid mixture under confinement at the nanoscale
Ilham Essafri
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Denis Morineau
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Aziz Ghoufi
Journal articles
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Microstructure of nonideal methanol binary liquid mixtures
I. Essafri
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Aziz Ghoufi
Journal articles
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Contact angle and surface tension of water on a hexagonal boron nitride monolayer: a methodological investigation
Ilham Essafri
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Jean-Christophe Le Breton
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Arnaud Saint-Jalmes
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Armand Soldera
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Anthony Szymczyk
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Journal articles
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Calculation of the surface tension of water 40 years of molecular simulations
Aziz Ghoufi
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P. Malfreyt
Journal articles
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Numerical evidence of heterogeneity and nanophases in a binary liquid confined at the nanoscale
Essafri Ilham
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Courtin Jules
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Aziz Ghoufi
Journal articles
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Thermal and Guest-Assisted Structural Transition in the NH₂-MIL-53(Al) Metal Organic Framework A Molecular Dynamics Simulation Investigation
Roald Boulé
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Claire Roland
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Laurent Le Pollès
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Nathalie Audebrand
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Aziz Ghoufi
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Journal articles
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How Does the Surface Tension Depend on the Surface Area with Coarse-Grained Models?
Florent Goujon
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Alain Dequidt
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Aziz Ghoufi
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Patrice Malfreyt
Journal articles
hal-01790498v1
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Nanofiltration performance of conical and hourglass nanopores
Béatrice Balannec
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Aziz Ghoufi
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Anthony Szymczyk
Journal articles
hal-01739978v2
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The extent of the glass transition from molecular simulation revealing an overcrank effect.
Francois Godey
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Alexandre Fleury
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Aziz Ghoufi
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Armand Soldera
Journal articles
hal-01685256v1
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High Water Flux with Ions Sieving in a Desalination 2D Sub-Nanoporous Boron Nitride Material
X. Davoy
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A. Gellé
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Jean-Christophe Le Breton
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Hervé Tabuteau
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A. Soldera
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Journal articles
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Sphingolipid Gel/Fluid Phase Transition Measurement by Integrated Resonance Probe Light
Qingyue Li
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Lucas Garnier
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V. Vié
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Hervé Lhermite
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Alain Moréac
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Sensors & Transducers Journal, 2018, 225, pp.41 - 48
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Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces
F. Goujon
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Bruno Bêche
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P. Malfreyt
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Aziz Ghoufi
Journal articles
hal-01739982v1
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Size-effects on the surface tension near the critical point Monte Carlo simulations of the Lennard-Jones fluid
F. Goujon
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Aziz Ghoufi
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P. Malfreyt
Journal articles
hal-01739980v1
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Test-area surface tension calculation of the graphene-methane interface: Fluctuations and commensurability
H. D. d'Oliveira
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X. Davoy
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E. Arche
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P. Malfreyt
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Aziz Ghoufi
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Journal articles
hal-01560002v1
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Electrically Induced Breathing of the MIL-53(Cr) Metal-Organic Framework
Aziz Ghoufi
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Karima Benhamed
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Leila Boukli-Hacene
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Guillaume Maurin
Journal articles
hal-01559999v1
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Importance of the tail corrections on surface tension of curved liquid-vapor interfaces
Aziz Ghoufi
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P. Malfreyt
Journal articles
hal-01508401v1
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Room Temperature Self- and H 2 -Broadened Line Parameters of Carbon Monoxide in the First Overtone Band: Theoretical and Revised Experimental Results
Koorosh Esteki
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Adriana Predoi-Cross
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Chad Povey
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Sergey Ivanov
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Aziz Ghoufi
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Journal articles
hal-01533342v1
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Role of MOF surface defects on the microscopic structure of MOF/polymer interfaces: A computational study of the ZIF-8/PIMs systems
Rocio Semino
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Naseem A. Ramsahye
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Aziz Ghoufi
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Guillaume Maurin
Journal articles
hal-01631750v1
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Interactions of Organics within Hydrated Selective Layer of Reverse Osmosis Desalination Membrane: A Combined Experimental and Computational Study
Aziz Ghoufi
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Emil Dražević
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Anthony Szymczyk
Journal articles
hal-01501259v1
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Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension
M. Ndao
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F. Goujon
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Aziz Ghoufi
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P. Malfreyt
Journal articles
hal-01508398v1
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Physical Properties and Hydrogen-Bonding Network of Water–Ethanol Mixtures from Molecular Dynamics Simulations
Aziz Ghoufi
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Franck Artzner
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Patrice Malfreyt
Journal articles
hal-01260211v1
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Physics behind Water Transport through Nanoporous Boron Nitride and Graphene
Garnier Ludovic
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Anthony Szymczyk
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Patrice Malfreyt
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Aziz Ghoufi
Journal articles
hal-01354194v1
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Is Fine-Grained Simulation Able to Propose New Polyelectrolyte Membranes?
Agnès Fleury
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F. Godey
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P. Laflamme
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Aziz Ghoufi
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A Soldera
et al.
Journal articles
hal-01301358v1
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Microscopic Model of the Metal-Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranes
Rocio Semino
,
Naseem A. Ramsahye
,
Aziz Ghoufi
,
Guillaume Maurin
Journal articles
hal-01259519v1
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Micro-Phase Separation of Binary Liquids Confined in Cylindrical Pores
Abdel Razzak Abdel Hamid
,
Ramona Mhanna
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Ronan Lefort
,
Aziz Ghoufi
,
Christiane Alba-Simionesco
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Journal articles
hal-01303306v1
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Spotlights:Physics behind Water Transport through Nanoporous Boron Nitride and Graphene
Garnier Ludovic
,
Anthony Szymczyk
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Patrice Malfreyt
,
Aziz Ghoufi
Journal articles
hal-01372970v1
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Influence of the interface on the optical activity of confined glucose films
Olivier Emile
,
Janine Emile
,
Aziz Ghoufi
Journal articles
hal-01331955v1
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Pressure-driven molecular dynamics simulations of water transport through a hydrophilic nanochannel
Richard Renou
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Anthony Szymczyk
,
Aziz Ghoufi
Journal articles
hal-01304200v1
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Hydration of a polyamide reverse-osmosis membrane
Minxia Ding
,
Anthony Szymczyk
,
Aziz Ghoufi
Journal articles
hal-01254792v1
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Ultrafast diffusion of Ionic Liquids Confined in Carbon Nanotubes
Aziz Ghoufi
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Anthony Szymczyk
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Patrice Malfreyt
Journal articles
hal-01337482v1
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CAN WE APPROACH THE GAS--LIQUID CRITICAL POINT USING SLAB SIMULATIONS OF TWO COEXISTING PHASES?
Florent Goujon
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Aziz Ghoufi
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Patrice Malfreyt
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Dominic J. Tildesley
Journal articles
hal-01371385v1
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Computer modelling of the surface tension of the gas-liquid and liquid-liquid interface
Aziz Ghoufi
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Patrice Malfreyt
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Dominic J Tildesley
Journal articles
hal-01259512v1
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Dielectric anisotropy of water confined into the MIL-53(Cr) metal–organic framework
Richard Renou
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Anthony Szymczyk
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Guillaume Maurin
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Aziz Ghoufi
Journal articles
hal-01082625v1
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Superpermittivity of nanoconfined water.
Richard Renou
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Anthony Szymczyk
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Guillaume Maurin
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Patrice Malfreyt
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Aziz Ghoufi
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Journal articles
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Interfacial Structure of Toluene at an Ionic Liquid/Vapor Interface: A Molecular Dynamics Simulation Investigation
Francois Delaunay
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Alfredo-Santiago Rodriguez-Castillo
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Annabelle Couvert
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Abdeltif Amrane
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Pierre-Francois Biard
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Journal articles
hal-01144890v1
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Tunable dielectric constant of water at the nanoscale
Richard Renou
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Anthony Szymczyk
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Aziz Ghoufi
Journal articles
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On the structure and rejection of ions by a polyamide membrane in pressure-driven molecular dynamics simulations
Minxia Ding
,
Anthony Szymczyk
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Aziz Ghoufi
Journal articles
hal-01115960v1
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Surface Tension and Long Range Corrections of Cylindrical Interfaces
Emeric Bourasseau
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Patrice Malfreyt
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Aziz Ghoufi
Journal articles
hal-01238678v1
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Coarse-graining the liquid-liquid interfaces with the MARTINI force field : how is the interfacial tension reproduced ?
Mathar Ndao
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Devemy Julien
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Aziz Ghoufi
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Patrice Malfreyt
Journal articles
hal-01173978v1
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Controlling the long-range corrections in atomistic Monte Carlo simulations of two-phase systems
Florent Goujon
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Aziz Ghoufi
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Patrice Malfreyt
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Dominic J. Tildesley
Journal articles
hal-01193130v1
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Theoretical investigation of the ionic selectivity of polyelectrolyte multilayer membranes in nanofiltration.
Yonis Ibrahim Dirir
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Yamina Hanafi
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Aziz Ghoufi
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Anthony Szymczyk
Journal articles
hal-01115962v1
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Unravelling the Anomalous Dielectric Permittivity of Nanoconfined Electrolyte Solutions
Richard Renou
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Anthony Szymczyk
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Aziz Ghoufi
Journal articles
hal-01132817v1
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How does the electronic continuum model perform in the prediction of the surface tension of salt solutions?
Jean-Claude Neyt
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Aurélie Wender
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Véronique Lachet
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Anthony Szymczyk
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Aziz Ghoufi
et al.
Journal articles
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Nanoconfined gases, liquids and liquid crystals in porous materials
Aziz Ghoufi
Journal articles
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Slab thickness dependence of the surface tension: Toward a criterion of liquid sheets stability
Gaelle Filippini
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E. Bourasseau
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Aziz Ghoufi
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Florent Goujon
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Patrice Malfreyt
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Journal articles
hal-01078715v1
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Quantitative prediction of the interface tension of liquid-liquid interfaces through atomistic and coarse-grained models.
Jean-Claude Neyt
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Aurélie Wender
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Véronique Lachet
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Aziz Ghoufi
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Patrice Malfreyt
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Journal articles
hal-01080216v1
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Influence of the pore length on the properties of water confined in a silica nanopore
Richard Renou
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Anthony Szymczyk
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Aziz Ghoufi
Journal articles
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Thermotropic Luminescent Clustomesogen Showing a Nematic Phase: A Combination of Experimental and Molecular Simulation Studies
Maria Amela-Cortés
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Frederick Dorson
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Marianne Prévôt
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Aziz Ghoufi
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Bruno Fontaine
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Journal articles
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Water Confinement in Nanoporous Silica Materials
Richard Renou
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Anthony Szymczyk
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Aziz Ghoufi
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Surface tension of spherical drops from surface of tension
Ahmed-Amine Homman
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Emeric Bourasseau
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Gabriel Stoltz
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Patrice Malfreyt
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Loic Strafella
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Journal articles
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Concentration Dependence of the Dielectric Permittivity, Structure and Dynamics of Aqueous NaCl Solutions: Comparison between the Drude Oscillator and Electronic Continuum Models.
Richard Renou
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Minxia Ding
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Haochen Zhu
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Anthony Szymczyk
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Patrice Malfreyt
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Journal articles
hal-00967974v1
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Crossover in structure and dynamics of a primary alcohol induced by hydrogen-bonds dilution
Leila Hennous
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Abdel Razzak Abdel Hamid
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Ronan Lefort
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Denis Morineau
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Patrice Malfreyt
et al.
Journal articles
hal-01121808v1
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Ultraconfinement of Aqueous Electrolytic Solutions within hydrophilic Nanotubes
Richard Renou
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Anthony Szymczyk
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Aziz Ghoufi
Journal articles
hal-01030831v1
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Calculation of the surface tension of pure tin from atomistic simulations of liquid-vapour systems.
E. Bourasseau
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G. Filippini
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Aziz Ghoufi
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Patrice Malfreyt
Journal articles
hal-01084903v1
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Discotic columnar liquid crystal studied in the bulk and nanoconfined states by molecular dynamics simulation
Rémi Busselez
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C. Cerclier
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Ndao Makha
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Aziz Ghoufi
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Ronan Lefort
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Journal articles
hal-01082685v1
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Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular-simulation study
Minxia Ding
,
Anthony Szymczyk
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Florent Goujon
,
Armand Soldera
,
Aziz Ghoufi
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Journal articles
hal-00965675v1
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Diffusion of Light Hydrocarbons in the Flexible MIL-53(Cr) Metal-Organic Framework: A Combination of Quasi-Elastic Neutron Scattering Experiments and Molecular Dynamics Simulations
N. Rosenbach
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H. Jobic
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Aziz Ghoufi
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T. Devic
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M. M. Koza
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Journal articles
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Guest-modulation of the mechanical properties of flexible porous metal-organic frameworks
Qintian Ma
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Qingyuan Yang
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Aziz Ghoufi
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Ke Yang
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Ming Lei
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Journal articles
hal-01063250v1
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Recent advances in Many Body Dissipative Particles Dynamics simulations of liquid-vapor interfaces.
Aziz Ghoufi
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Janine Emile
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Patrice Malfreyt
Journal articles
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Zhu et al. Reply
H. Zhu
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Aziz Ghoufi
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Anthony Szymczyk
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Béatrice Balannec
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Denis Morineau
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Journal articles
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Confinement of Ter-Butanol Nanoclusters in Hydrophilic and Hydrophobic Silica Nanopores
Aziz Ghoufi
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Ivanne Hureau
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Denis Morineau
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Richard Renou
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Anthony Szymczyk
et al.
Journal articles
hal-00844538v1
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The kinetic friction coefficient of neutral and charged polymer brushes.
Florent Goujon
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Aziz Ghoufi
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Patrice Malfreyt
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Dominic J. Tildesley
Journal articles
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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
Jean-Claude Neyt
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Aurélie Wender
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Véronique Lachet
,
Aziz Ghoufi
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Patrice Malfreyt
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Journal articles
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Molecular simulations of polyamide reverse osmosis membranes
Minxia Ding
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Aziz Ghoufi
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Anthony Szymczyk
Journal articles
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Comment on "anomalous dielectric behavior of nanoconfined electrolytic solutions". Reply to comment.
H. Zhu
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Aziz Ghoufi
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Anthony Szymczyk
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B. Balannec
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D. Morineau
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Journal articles
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Giant optical activity of sugar in thin soap films.
Janine Emile
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Olivier Emile
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Aziz Ghoufi
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Alain Moréac
,
Federico Casanova
et al.
Journal articles
hal-00854447v1
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Evaluation of MIL-47(V) for CO2-Related Applications
P. L. Llewellyn
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Sandrine Bourrelly
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Christelle Vagner
,
Nicolas Heymans
,
Hervé Leclerc
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Journal articles
hal-00777354v1
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Solvation Effects on Self-Association and Segregation Processes in tert -Butanol–Aprotic Solvent Binary Mixtures
A. Abdel Hamid
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R. Lefort
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Y. Lechaux
,
A. Moreac
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Aziz Ghoufi
et al.
Journal articles
hal-02115670v1
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The kinetic friction coefficient of neutral and charged polymer brushes
Florent Goujon
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Aziz Ghoufi
,
Patrice Malfreyt
,
Dominic J. Tildesley
Soft Matter, 2013, 9, pp.2966-2972
Journal articles
hal-00813372v1
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Solvation Effects on Self-association and Segregation Processes in tert-Butanol - Aprotic Solvent Binary Mixtures
Abdel Razzak Abdelhamid
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Ronan Lefort
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Y. Lechaux
,
Alain Moréac
,
Aziz Ghoufi
et al.
Journal articles
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Calculation of the surface tension of liquid copper from atomistic Monte Carlo simulations
Emeric Bourasseau
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Ahmed-Amine Homman
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Olivier Durand
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Aziz Ghoufi
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Patrice Malfreyt
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Journal articles
hal-00875765v1
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Local description of surface tension through thermodynamic and mechanical definitions.
Aziz Ghoufi
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Patrice Malfreyt
Journal articles
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Nanoconfined Electrolyte Solutions in porous Hydrophilic Silica Membranes.
Richard Renou
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Aziz Ghoufi
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Anthony Szymczyk
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H. Zhu
,
Jean-Claude Neyt
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Journal articles
hal-00828106v1
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Microscopic insight into the nanocoalescence of a water droplet on a water bath
Aziz Ghoufi
,
Patrice Malfreyt
Journal articles
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Prediction of the concentration dependence of the surface tension and density of salt solutions : atomistic simulations with polarizable and nonpolarizable models.
Jean-Claude Neyt
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Aurélie Wender
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Véronique Lachet
,
Aziz Ghoufi
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Patrice Malfreyt
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Journal articles
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Calculation of local dielectric permittivity of confined liquids from spatial dipolar correlations
Aziz Ghoufi
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Anthony Szymczyk
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Richard Renou
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Minxia Ding
Journal articles
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Comparative Guest, Thermal, and Mechanical Breathing of the Porous Metal Organic Framework MIL-53(Cr): A Computational Exploration Supported by Experiments
Aziz Ghoufi
,
A. Subercaze
,
Quintian Ma
,
Pascal G. Yot
,
Yang Ke
et al.
Journal articles
hal-00707677v1
|
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Coarse grained simulations of the electrolytes at the water-air interface from Many Body Dissipative Particle Dynamics
Aziz Ghoufi
,
Patrice Malfreyt
Journal articles
hal-00786130v1
|
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Separation of CO2/CH4 mixtures in the mesoporous MIL-100(Cr) MOF : experimental and modelling approaches
Lomig Hamon
,
Nicolas Heymans
,
P. L. Llewellyn
,
V. Guillerm
,
Aziz Ghoufi
et al.
Journal articles
hal-00714283v1
|
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Theoretical hydrogen cryostorage in doped MIL-101(Cr) Metal-Organic Frameworks
Aziz Ghoufi
,
Johnny Deschamps
,
Guillaume Maurin
Journal articles
hal-00714284v1
|
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Computation of the hindrance factor for the diffusion for nanoconfined ions: molecular dynamics simulations versus continuum-based models
Haochen Zhu
,
Aziz Ghoufi
,
Anthony Szymczyk
,
Béatrice Balannec
,
Denis Morineau
et al.
Journal articles
hal-00835450v1
|
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Frictional forces in polyelectrolyte brushes: effects of sliding velocity, solvent quality and salt
Florent Goujon
,
Aziz Ghoufi
,
Patrice Malfreyt
,
D. J. Tildesley
Journal articles
hal-00711757v1
|
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Calculation of the surface tension and pressure components from a non-exponential perturbation method of the thermodynamic route.
Aziz Ghoufi
,
Patrice Malfreyt
Journal articles
hal-00688052v1
|
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Anomalous Dielectric Behavior of Nanoconfined Electrolytic Solutions
Haochen Zhu
,
Aziz Ghoufi
,
Anthony Szymczyk
,
Béatrice Balannec
,
Denis Morineau
et al.
Journal articles
hal-00878917v1
|
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Guest dependent pressure behavior of the flexible MIL-53(Cr): A computational approach
Qintian Ma
,
Q.Y. Yang
,
Aziz Ghoufi
,
Gerard Ferey
,
C. Zhong
et al.
Journal articles
hal-00714291v1
|
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Molecular simulations of confined liquids: An alternative to the grand canonical Monte Carlo simulations
Aziz Ghoufi
,
Denis Morineau
,
Ronan Lefort
,
Ivanne Hureau
,
Leita Hennous
et al.
Journal articles
hal-00607878v1
|
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Adsorption of n-alkane vapours at the water surface
Frédéric Biscay
,
Aziz Ghoufi
,
Patrice Malfreyt
Journal articles
hal-00713133v1
|
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Large breathing of the MOF MIL-47(VIV) under mechanical pressure: A joint experimental-modelling exploration
Pascal G. Yot
,
Quintian Ma
,
Julien Haines
,
Qingyuan Yang
,
Aziz Ghoufi
et al.
Journal articles
hal-00654130v1
|
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Local pressure components and surface tension of spherical interfaces. Thermodynamic versus mechanical definitions. I. A mesoscale modeling of droplets
Aziz Ghoufi
,
Patrice Malfreyt
Journal articles
hal-00714090v1
|
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Mesoscale modeling of the water liquid-vapor interface : A surface tension calculation
Aziz Ghoufi
,
Patrice Malfreyt
Journal articles
hal-00713078v1
|
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Exploration of the Long-Chain N-Alkanes Adsorption and Diffusion in the MOF-Type MIL-47 (V) Material by Combining Experimental and Molecular Simulation Tools
Irena Deroche
,
Sébastien Rives
,
Q.Y. Yang
,
Aziz Ghoufi
,
Naseem Ramsahye
et al.
Journal articles
hal-00607900v1
|
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Configurational temperature and local properties of the anisotropic Gay-Berne liquid crystal model: applications to the isotropic liquid/vapor interface and isotropic/nematic transition.
Aziz Ghoufi
,
Denis Morineau
,
Ronan Lefort
,
Patrice Malfreyt
Journal articles
hal-00711631v1
|
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Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations
Frédéric Biscay
,
Aziz Ghoufi
,
Véronique Lachet
,
Patrice Malfreyt
Journal articles
hal-00713070v1
|
|
The non-Gaussian dynamics of glycerol
Rémi Busselez
,
Ronan Lefort
,
Aziz Ghoufi
,
Brigitte Beuneu
,
Bernhard Frick
et al.
Journal articles
hal-00697059v1
|
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Hydrogen-Bond-Induced Supermolecular Assemblies in a Nanoconfined Tertiary Alcohol
Aziz Ghoufi
,
Ivanne Hureau
,
Ronan Lefort
,
Denis Morineau
Journal articles
hal-00713912v1
|
|
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
Lomig Hamon
,
Aziz Ghoufi
,
Laetitia Oliviero
,
Arnaud Travert
,
Jean-Claude Lavalley
et al.
Journal articles
hal-00607870v1
|
|
Surface tension of water-alcohol mixtures from Monte Carlo simulations.
Frédéric Biscay
,
Aziz Ghoufi
,
Patrice Malfreyt
Journal articles
hal-00711644v1
|
|
Toward a Coarse Graining/All Atoms Force Field (CG/AA) from a Multiscale Optimization Method: An Application to the MCM-41 Mesoporous Silicates
Aziz Ghoufi
,
Denis Morineau
,
Ronan Lefort
,
Patrice Malfreyt
Journal articles
hal-00477686v1
|
|
Calculation of the surface tension of alcohol + water mixtures from Monte Carlo simulations
Frédéric Biscay
,
Aziz Ghoufi
,
Patrice Malfreyt
Journal of Physical Chemistry B, 2010, 134 (4), pp.044709
Journal articles
hal-00481117v1
|
|
Unusual Chain Length Dependence of n-Alkanes diffusion in the Metal Organic Framework MIL-47(V) : the Blowgun effect
H. Jobic
,
Nilton Rosenbach
,
Aziz Ghoufi
,
D. Kolokolov
,
Pascal G. Pgy Yot
et al.
Journal articles
hal-00518337v1
|
|
Numerical evidence of the formation of a thin microscopic film of methane at the water surface: a free energy calculation.
Aziz Ghoufi
,
Patrice Malfreyt
Journal articles
hal-01072094v1
|
|
Hybrid Monte Carlo Simulations Combined with a Phase Mixture Model to Predict the Structural Transitions of a Porous Metal−Organic Framework Material upon Adsorption of Guest Molecules
Aziz Ghoufi
,
Guillaume Maurin
Journal articles
hal-00474409v1
|
|
Calculation of the surface tension from multibody dissipative particle dynamics and Monte Carlo methods.
Aziz Ghoufi
,
Patrice Malfreyt
Journal articles
hal-00914996v1
|
|
Physics behind the guest assisted structural transitions of a Porous Metal-Organic Framework material
Aziz Ghoufi
,
Guillaume Maurin
,
Gerard Ferey
Journal articles
hal-00518346v1
|
|
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
Nilton Rosenbach
,
Aziz Ghoufi
,
Irena Deroche
,
P. L. Llewellyn
,
Thomas Devic
et al.
Journal articles
hal-00518185v1
|
|
Pore dimensionality effects on the dynamics of a nanoconfined liquid-crystal
Qing Ji
,
Ronan Lefort
,
Aziz Ghoufi
,
Denis Morineau
Journal articles
hal-00665641v1
|
|
Transport Diffusivity of CO2 in the Highly Flexible Metal-Organic Framework MIL-53(Cr)
Fabrice Salles
,
Hervé Jobic
,
Aziz Ghoufi
,
P. L. Llewellyn
,
C. Serre
et al.
Journal articles
hal-00474365v1
|
|
Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulaitons using the Anisotropic United Atom model
Frédéric Biscay
,
Aziz Ghoufi
,
Véronique Lachet
,
Patrice Malfreyt
Physical Chemistry Chemical Physics, 2009, 111, pp.6132-6147
Journal articles
hal-00359033v1
|
|
Monte Carlo simulations of the pressure dependence of the water-acid gas interfacial tensions.
Frédéric Biscay
,
Aziz Ghoufi
,
Véronique Lachet
,
Patrice Malfreyt
Journal of Physical Chemistry B, 2009, 113, pp.14277-14290
Journal articles
hal-00477644v1
|
|
Monte Carlo calculations of the methane-water interfacial tension at high pressures
Frédéric Biscay
,
Aziz Ghoufi
,
Véronique Lachet
,
Patrice Malfreyt
Journal of Chemical Physics, 2009, 131, pp.124707
Journal articles
hal-00477635v1
|
|
Calculation of the surface tension from Monte Carlo simulations: does the model impact on the finite-size effects ?
Frédéric Biscay
,
Aziz Ghoufi
,
Florent Goujon
,
Véronique Lachet
,
Patrice Malfreyt
et al.
Journal of Chemical Physics, 2009, 130, pp.184710
Journal articles
hal-00359035v1
|
|
Co-adsorption and Separation of CO2-CH4 Mixtures in the Highly Flexible MIL-53(Cr) MOF
Lomig Hamon
,
P. L. Llewellyn
,
Thomas Devic
,
Aziz Ghoufi
,
G. Clet
et al.
Journal articles
hal-00474372v1
|
|
Calculation of the surface tension from Monte Carlo simulations: does the model impact on the finite-size effects?
Frédéric Biscay
,
Aziz Ghoufi
,
Florent Goujon
,
Véronique Lachet
,
Patrice Malfreyt
et al.
Journal articles
hal-00665326v1
|
|
Monte Carlo calculation of the methane-water interfacial tension at high pressures
Frédéric Biscay
,
Aziz Ghoufi
,
Véronique Lachet
,
Patrice Malfreyt
Journal articles
hal-00665475v1
|
|
Coadsorption of CO2, CH4 and their binary mixture in NaY: a combination of molecular simulation with gravimetry-manometry measurements and microcalorimetry
Aziz Ghoufi
,
L. Gaberova
,
Dominique Vincent
,
J. Rouquerol
,
P. L. Llewellyn
et al.
Journal articles
hal-00474359v1
|
|
Expressions for local contributions to the surface tension from the virial route
Aziz Ghoufi
,
Florent Goujon
,
Véronique Lachet
,
Patrice Malfreyt
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2008, 77, pp.031601
Journal articles
hal-00295146v1
|
|
Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline
Carlos Nieto-Draghi
,
Anthony Bocahut
,
Benoît Creton
,
Pascal Have
,
Aziz Ghoufi
et al.
Journal articles
hal-00515029v1
|
|
Surface tensions of linear and branched alkanes from Monte Carlo simulations using the Anisotropic United Atom (AUA) model
Frédéric Biscay
,
Aziz Ghoufi
,
Florent Goujon
,
Véronique Lachet
,
Patrice Malfreyt
et al.
Journal of Physical Chemistry B, 2008, 112, pp.13885-13897
Journal articles
hal-00342620v1
|
|
Multiple Histogram Reweighting method for the surface tension calculation.
Aziz Ghoufi
,
Florent Goujon
,
Véronique Lachet
,
Patrice Malfreyt
Journal of Chemical Physics, 2008, 128, pp.154718
Journal articles
hal-00295150v1
|
|
Combined Quasi-Elastic Neutron Scattering and Molecular Dynamics study of methane diffusion in Metal Organic Frameworks MIL-47(V) and MIL-53(Cr),
Nilton Rosenbach
,
Hervé Jobic
,
Aziz Ghoufi
,
Fabrice Salles
,
Guillaume Maurin
et al.
Journal articles
hal-00335180v1
|
|
Surface tension of water and acid gazes from Monte Carlo simulations
Aziz Ghoufi
,
Florent Goujon
,
Véronique Lachet
,
Patrice Malfreyt
Journal of Chemical Physics, 2008, 128, pp.154716
Journal articles
hal-00295151v1
|
|
Molecular dynamics simulations of breathing MOFs: Structural transformations of MIL-53(Cr) upon thermal activation and CO2 adsorption
F. Salles
,
Aziz Ghoufi
,
Guillaume Maurin
,
R. Bell
,
C. Mellot-Draznieks
et al.
Journal articles
hal-00335192v1
|
|
Molecular simulations of the n-alkane liquid-vapor interface : interfacial properties and their long range corrections
C. Ibergay
,
Aziz Ghoufi
,
F. Goujon
,
P. Ungerer
,
A. Boutin
et al.
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2007, 75, pp.051602
Journal articles
hal-00152854v1
|
|
Computational and Experimental Investigations of Supramolecular assemblies of p-Sulfonatocalix[4]arene Organized by Weak Forces
Aziz Ghoufi
,
Laure Pison
,
Jean-Pierre Morel
,
Nicole Morel-Desrosiers
,
Christine Bonal
et al.
Journal of Physical Chemistry B, 2007, 111 (11478-11485), 7 p
Journal articles
hal-00293450v1
|
|
Methodology for the calculation of the potential of mean force for a cation-pi complex in water
Aziz Ghoufi
,
P. Archirel
,
Jean-Pierre Morel
,
Nicole Morel-Desrosiers
,
A. Boutin
et al.
ChemPhysChem, 2007, 8 (11), pp.1648-1656
Journal articles
hal-00187793v1
|
|
Molecular simulations of the n-alkane liquid-vapor interface : interfacial properties and their long range corrections
C. Ibergay
,
Aziz Ghoufi
,
F. Goujon
,
P. Ungerer
,
A. Boutin
et al.
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2007, 75, pp.051602
Journal articles
hal-00145222v1
|
|
Entropy and enthalpy calculations from the Perturbation and Integration Thermodynamics methods using molecular dynamics simulations: Applications to the calculation of hydration and association thermodynamic properties
Aziz Ghoufi
,
Patrice Malfreyt
Molecular Physics, 2006, 104, pp.2929-2943
Journal articles
hal-00342612v1
|
|
Calculation 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
Aziz Ghoufi
,
Patrice Malfreyt
Molecular Physics, 2006, 104, pp.3787-3799
Journal articles
hal-00137022v1
|
|
Calculation of the absolute thermodynamic properties of association of host-guest systems from the intermolecular potential of mean force
Aziz Ghoufi
,
Patrice Malfreyt
Journal of Chemical Physics, 2006, 125, pp.224503-1
Journal articles
hal-00342614v1
|
|
MD simulations of the binding of alcohols and diols by a calixarene in water: connections between microscopic and macroscopic properties.
Aziz Ghoufi
,
Jean-Pierre Morel
,
Nicole Morel-Desrosiers
,
Patrice Malfreyt
Journal of Physical Chemistry B, 2005, 109 (49), pp.23579-23587
Journal articles
hal-00159711v1
|
|
Gibbs free energy perturbation calculations: an application to the binding of alkylammonium cations by a water-soluble calixarene.
Aziz Ghoufi
,
Christine Bonal
,
Jean-Pierre Morel
,
Nicole Morel-Desrosiers
,
Patrice Malfreyt
et al.
Journal of Physical Chemistry B, 2004, 108 (31), pp.11744-11752
Journal articles
hal-00159714v1
|
|
Structures and energetics of complexes of the p-sulfonatocalix[4]arene with ammonium, alkylammonium and tetraalkylammonium cations in water using molecular dynamics simulations.
Aziz Ghoufi
,
Christine Bonal
,
Jean-Pierre Morel
,
Nicole Morel-Desrosiers
,
Patrice Malfreyt
et al.
Journal of Physical Chemistry B, 2004, 108 (16), pp.5095-5104
Journal articles
hal-00159716v1
|