Aziz Ghoufi

Professor, Institut de Chimie et des Matériaux Paris-Est (ICMPE) https://sites.google.com/view/aziz-ghoufi
26%
Libre accès
198
Documents
Affiliations actuelles
  • Institut de Chimie et des Matériaux Paris-Est (ICMPE)
  • Institut de Physique de Rennes (IPR)
Contact

Présentation

I currently work in "Modeling calculating" department at Institut the Institut de Chimie et des Matériaux Paris- Est (ICMPE), France. My research interests include the development and applications of advanced molecular and mesoscale simulations techniques to model heterogeneous systems and to understand the confinement effects of fluids in the nanoporous materials, adsorption of gases in porous materials, nanofiltration in membranes and adsorption at the liquid-vapour interface.

Domaines de recherche

Chimie-Physique [physics.chem-ph]

Compétences

Nanoconfinement effects, Interfacial properties of confined liquids and gas; nonporous materials, molecular simulation

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Publications

Temperature-Driven Behavior of Surface Tension in Liquids Under Closed Nano-Confinement

Aziz Ghoufi
Journal of Physical Chemistry B, 2025, ⟨10.1021/acs.jpcb.5c00028⟩
Article dans une revue hal-04983947 v1

Temperature Dependence of the Isochoric Surface Tension of a Narrowly Confined Ionic-Liquid

Aziz Ghoufi
Journal of Molecular Liquids, 2025, pp.126856. ⟨10.1016/j.molliq.2025.126856⟩
Article dans une revue hal-04887442 v1

Nanoscale Surface Tension, Adsorption Isotherms and Separation of Water–Ethanol Mixtures Confined between Graphene-Based Slit Pores

Ilham Essafri , Franck Artzner , Aziz Ghoufi
Journal of Physical Chemistry C, 2024, 128 (38), pp.16208-16219. ⟨10.1021/acs.jpcc.4c04594⟩
Article dans une revue hal-04713797 v1

Etat des lieux de la prise en charge de l’orbitopathie dysthyroidïenne modérée à sévère active en France à partir de 28 centres experts métropolitains

N. Ben Miloud , Matthieu Soethoudt , Boris Bienvenu , Pierre Lebranchu , Delphine Drui et al.
Journal Français d'Ophtalmologie, 2024, 48 (1), pp.104301. ⟨10.1016/j.jfo.2024.104301⟩
Article dans une revue hal-04713799 v1

Surface Tension Gradient-Driven Transport of Water/Ethanol Interface Confined in a Carbon Nanotube

Ilham Essafri , Franck Artzner , Aziz Ghoufi
International Journal of Heat and Mass Transfer, 2024
Article dans une revue hal-04730570 v1

Importance of the Electrostatic Correlations in Surface Tension of Hydrated Reline Deep Eutectic Solvent from Combined Experiments and Molecular Dynamics Simulations

Jean-Baptiste Cuvellier , Jean-Michel Andanson , Karine Ballerat-Busserolles , Hyazann Hulin , Franck Artzner et al.
Journal of Physical Chemistry B, 2024, 128 (16), pp.4008-4020. ⟨10.1021/acs.jpcb.3c08338⟩
Article dans une revue hal-04567375 v1
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Surface free energy calculation of the solid–fluid interfaces from molecular simulation

Aziz Ghoufi
AIP Advances, 2024, 14 (4), ⟨10.1063/5.0188578⟩
Article dans une revue hal-04567366 v1

Water Adsorption within PIM-1 Polymer and CAU-23 MOF Material from Osmotic Molecular Dynamics Simulations.

Simon Hoellard , Ayman Kanaan , Aziz Ghoufi
Article dans une revue hal-04801072 v1
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Multiscale modelling of transport in polymer-based reverse-osmosis/nanofiltration membranes: present and future

Haochen Zhu , Anthony Szymczyk , Aziz Ghoufi
Discover Nano, 2024, 19 (1), pp.91. ⟨10.1186/s11671-024-04020-w⟩
Article dans une revue hal-04613011 v1
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Microscopic insight into the shaping of MOFs and its impact on CO 2 capture performance

Supriyo Naskar , Dong Fan , Aziz Ghoufi , Guillaume Maurin
Chemical Science, 2023, 14 (38), pp.10435-10445. ⟨10.1039/d3sc04218a⟩
Article dans une revue hal-04266585 v1

Metal-organic-framework transparency to water interactions for enhanced CO2 adsorption

Aziz Ghoufi
Physical Review Materials, 2023, Physical Review Materials, 7 (12), pp.126001. ⟨10.1103/physrevmaterials.7.126001⟩
Article dans une revue hal-04387053 v1
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Adsorption and dynamics of linear and mono-branched hexane isomers in MIL-140 metal–organic frameworks

Hengli Zhao , José Silva , Adriano Henrique , Farid Nouar , Christian Serre et al.
Physical Chemistry Chemical Physics, 2023, 25 (17), pp.12057-12064. ⟨10.1039/d2cp05371c⟩
Article dans une revue hal-04101308 v1
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Molecular Dynamics Simulation Study of Organic Solvents Confined in PIM-1 and P84 Polyimide Membranes

M.-L. Ouinten , Anthony Szymczyk , Aziz Ghoufi
Journal of Physical Chemistry B, 2023, 127 (5), pp.1237-1243. ⟨10.1021/acs.jpcb.2c05796⟩
Article dans une revue hal-03971812 v1
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Interactions between methanol/toluene binary mixtures and an organic solvent nanofiltration PIM-1 membrane

M.-L. Ouinten , Anthony Szymczyk , Aziz Ghoufi
Journal of Molecular Liquids, 2022, 357, pp.119146. ⟨10.1016/j.molliq.2022.119146⟩
Article dans une revue hal-03660979 v1

Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?

Nadia Ben Chiekh Mansour , Julia Paredes , Hengli Zhao , Anthony Szymczyk , Ezzedine Ferjani et al.
Molecular Physics, 2022, 120 (8), ⟨10.1080/00268976.2022.2038296⟩
Article dans une revue hal-03629776 v1

Effective Separation of Hexane Isomers in the Zr-MIL-140B Metal–Organic Framework Assisted by Applying Mechanical Pressure

Hengli Zhao , Guillaume Maurin , Aziz Ghoufi
Journal of Physical Chemistry C, 2022, 126 (5), pp.2905-2911. ⟨10.1021/acs.jpcc.1c10277⟩
Article dans une revue hal-03628388 v1
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Cutting-edge molecular modelling to unveil new microscopic insights into the guest-controlled flexibility of metal–organic frameworks

Hengli Zhao , Camille Pelgrin-Morvan , Guillaume Maurin , Aziz Ghoufi
Chemical Science, 2022, 13 (48), pp.14336-14345. ⟨10.1039/d2sc04174j⟩
Article dans une revue hal-03906449 v1
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Static dielectric permittivity of ionic liquids ultraconfined in carbon nanotubes

Nadia Ben Chiekh Mansour , M.-L. Ouinten , Armand Soldera , Anthony Szymczyk , Aziz Ghoufi
Nano Express, 2021, 2 (1), ⟨10.1088/2632-959X/abed3f⟩
Article dans une revue hal-03280589 v1
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Dynamics of water confined in mesopores with variable surface interaction

Aicha Jani , Mark Busch , J Benedikt Mietner , Jacques Ollivier , Markus Appel et al.
The Journal of Chemical Physics, 2021, 154 (9), pp.094505. ⟨10.1063/5.0040705⟩
Article dans une revue hal-03084464 v2

Tuning the hexane isomer separation performances of Zeolitic Imidazole Framework-8 using mechanical pressure

Hengli Zhao , Guillaume Maurin , Aziz Ghoufi
The Journal of Chemical Physics, 2021, 154 (8), pp.084702. ⟨10.1063/5.0040469⟩
Article dans une revue hal-03190314 v1

Molecular Insight into the Slow Dynamics of C 4 Hydrocarbons in the Zeolitic–Imidazole Framework (ZIF-8)

Alexander Khudozhitkov , Hengli Zhao , Aziz Ghoufi , Sergei Arzumanov , Daniil Kolokolov et al.
ACS Applied Materials & Interfaces, 2021, 13 (28), pp.33685-33692. ⟨10.1021/acsami.1c08529⟩
Article dans une revue hal-03320324 v1
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Effect of the alkyl chain length on the non-ideality and the microstructure of alcohol binary mixtures

I. Essafri , Aziz Ghoufi
Chemical Physics Letters, 2021, 775, pp.138654. ⟨10.1016/j.cplett.2021.138654⟩
Article dans une revue hal-03268333 v1
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Interfacial tension of the graphene-water solid-liquid interface: how to handle the electrostatic interactions?

Aziz Ghoufi , Patrice Malfreyt
Molecular Physics, 2021, 119 (19-20), ⟨10.1080/00268976.2021.1948121⟩
Article dans une revue hal-03288474 v1
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Associated molecular liquids at the graphene monolayer interface

Florent Goujon , Aziz Ghoufi , Patrice Malfreyt
The Journal of Chemical Physics, 2021, 154 (10), ⟨10.1063/5.0042438⟩
Article dans une revue hal-03166486 v1
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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 , Franck Artzner , Aziz Ghoufi
ACS Omega, 2020, 5 (39), pp.25423-25431. ⟨10.1021/acsomega.0c03852⟩
Article dans une revue hal-02992035 v1

Molecular origin of the prepeak in the structure factor of alcohols

Aziz Ghoufi
Journal of Physical Chemistry B, 2020, 124 (50), pp.11501-11509. ⟨10.1021/acs.jpcb.0c09302⟩
Article dans une revue hal-03130362 v1
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Symmetry breakings in a metal organic framework with a confined guest

Céline Mariette , Elzbieta Trzop , Jean-Yves Mevellec , Abdou Boucekkine , Aziz Ghoufi et al.
Physical Review B, 2020, 101 (13), ⟨10.1103/PhysRevB.101.134103⟩
Article dans une revue hal-02552322 v1

Computational Assessment of Water Desalination Performance of Multi-Walled Carbon Nanotubes

Aziz Ghoufi , Anthony Szymczyk
Advanced Theory and Simulations, 2020, 3 (4), pp.1900254. ⟨10.1002/adts.201900254⟩
Article dans une revue hal-02531083 v1
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Dynamic Heterogeneities in Liquid Mixtures Confined in Nanopores

Ramona Mhanna , Pierre Catrou , Sujeet Dutta , Ronan Lefort , Ilham Essafri et al.
Journal of Physical Chemistry B, 2020, 124 (15), pp.3152-3162. ⟨10.1021/acs.jpcb.0c01035⟩
Article dans une revue hal-02523643 v1

Hexane isomers separation on an isoreticular series of microporous Zr carboxylate metal organic frameworks

Adriano Henrique , Tanmoy Maity , Hengli Zhao , Pedro F. Brantuas , Alirio E. Rodrigues et al.
Journal of Materials Chemistry A, 2020, 8 (34), pp.17780-17789. ⟨10.1039/d0ta05538g⟩
Article dans une revue hal-03127304 v1
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Anomalous dynamics of water at the octopeptide lanreotide surface

Florian Pinzan , Franck Artzner , Aziz Ghoufi
RSC Advances, 2020, 10 (56), pp.33903-33910. ⟨10.1039/d0ra06237e⟩
Article dans une revue hal-02992012 v1
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Tailoring the separation properties of flexible metal-organic frameworks using mechanical pressure

N. Chanut , Aziz Ghoufi , M.-V. Coulet , S. Bourrelly , B. Kuchta et al.
Nature Communications, 2020, 11 (1), pp.1216. ⟨10.1038/s41467-020-15036-y⟩
Article dans une revue hal-02535641 v1
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Water nano-diffusion through the Nafion fuel cell membrane

B. Gilois , F. Goujon , A. Fleury , A. Soldera , Aziz Ghoufi
Journal of Membrane Science, 2020, 602, pp.117958. ⟨10.1016/j.memsci.2020.117958⟩
Article dans une revue hal-02535640 v1

Calculation of the interfacial tension of the graphene-water interaction by molecular simulations

Thibaud Dreher , Claire Lemarchand , Nicolas Pineau , Emeric Bourasseau , Aziz Ghoufi et al.
The Journal of Chemical Physics, 2019, 150 (1), pp.014703. ⟨10.1063/1.5048576⟩
Article dans une revue hal-01996694 v1

Microstructure of nonideal methanol binary liquid mixtures

I. Essafri , Aziz Ghoufi
Physical Review E , 2019, 99 (6), pp.062607. ⟨10.1103/PhysRevE.99.062607⟩
Article dans une revue hal-02181618 v1
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Microphase separation of a miscible binary liquid mixture under confinement at the nanoscale

Ilham Essafri , Denis Morineau , Aziz Ghoufi
npj Computational Materials, 2019, 5 (1), pp.42. ⟨10.1038/s41524-019-0179-y⟩
Article dans une revue hal-02115632 v1

Anomalous Dynamics of a Nanoconfined Gas in a Soft Metal-Organics Framework

Roald Boulé , Claire Roiland , Thierry Bataille , Laurent Le Pollès , Nathalie Audebrand et al.
Journal of Physical Chemistry Letters, 2019, 10 (8), pp.1698-1708. ⟨10.1021/acs.jpclett.9b00421⟩
Article dans une revue hal-02120743 v1
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Single-File Diffusion of Neo-Pentane Confined in the MIL-47(V) Metal-Organic Framework

Aziz Ghoufi , Guillaume Maurin
Journal of Physical Chemistry C, 2019, 123 (28), pp.17360-17367. ⟨10.1021/acs.jpcc.9b04308⟩
Article dans une revue hal-02278039 v1

Calculation of the surface tension of water 40 years of molecular simulations

Aziz Ghoufi , P. Malfreyt
Molecular Simulation, 2019, 45 (4-5), pp.295-303. ⟨10.1080/08927022.2018.1513648⟩
Article dans une revue hal-02089226 v1

Contact angle and surface tension of water on a hexagonal boron nitride monolayer: a methodological investigation

Ilham Essafri , Jean-Christophe Le Breton , Arnaud Saint-Jalmes , Armand Soldera , Anthony Szymczyk et al.
Molecular Simulation, 2019, 45 (4-5), pp.454-461. ⟨10.1080/08927022.2018.1502427⟩
Article dans une revue hal-01868083 v1
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Nanofiltration performance of conical and hourglass nanopores

Béatrice Balannec , Aziz Ghoufi , Anthony Szymczyk
Journal of Membrane Science, 2018, 552, pp.336-340. ⟨10.1016/j.memsci.2018.02.026⟩
Article dans une revue hal-01739978 v2
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How Does the Surface Tension Depend on the Surface Area with Coarse-Grained Models?

Florent Goujon , Alain Dequidt , Aziz Ghoufi , Patrice Malfreyt
Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2644 - 2651. ⟨10.1021/acs.jctc.8b00158⟩
Article dans une revue hal-01790498 v1
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The extent of the glass transition from molecular simulation revealing an overcrank effect.

Francois Godey , Alexandre Fleury , Aziz Ghoufi , Armand Soldera
Journal of Computational Chemistry, 2018, 39 (5), pp.255-261. ⟨10.1002/jcc.25069⟩
Article dans une revue hal-01685256 v1

Numerical evidence of heterogeneity and nanophases in a binary liquid confined at the nanoscale

Essafri Ilham , Courtin Jules , Aziz Ghoufi
Molecular Simulation, 2018, 44 (9), pp.728-735. ⟨10.1080/08927022.2018.1444762⟩
Article dans une revue hal-01740589 v1
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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 , Claire Roland , Laurent Le Pollès , Nathalie Audebrand , Aziz Ghoufi
Nanomaterials, 2018, 8 (7), pp.531. ⟨10.3390/nano8070531⟩
Article dans une revue hal-01862496 v1
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Size-effects on the surface tension near the critical point Monte Carlo simulations of the Lennard-Jones fluid

F. Goujon , Aziz Ghoufi , P. Malfreyt
Chemical Physics Letters, 2018, 694, pp.60-64. ⟨10.1016/j.cplett.2018.01.046⟩
Article dans une revue hal-01739980 v1

Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces

F. Goujon , Bruno Bêche , P. Malfreyt , Aziz Ghoufi
The Journal of Chemical Physics, 2018, 148 (9), pp.094702. ⟨10.1063/1.5020529⟩
Article dans une revue hal-01739982 v1
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Sphingolipid Gel/Fluid Phase Transition Measurement by Integrated Resonance Probe Light

Qingyue Li , Lucas Garnier , V. Vié , Hervé Lhermite , Alain Moréac et al.
Sensors & Transducers., 2018, 225, pp.41 - 48
Article dans une revue hal-01888242 v1
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High Water Flux with Ions Sieving in a Desalination 2D Sub-Nanoporous Boron Nitride Material

X. Davoy , A. Gellé , Jean-Christophe Le Breton , Hervé Tabuteau , A. Soldera et al.
ACS Omega, 2018, 3 (6), pp.6305-6310. ⟨10.1021/acsomega.8b01076⟩
Article dans une revue hal-01834890 v1
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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 , Adriana Predoi-Cross , Chad Povey , Sergey Ivanov , Aziz Ghoufi et al.
Journal of Quantitative Spectroscopy and Radiative Transfer, 2017, 203, pp.309-324. ⟨10.1016/j.jqsrt.2017.04.008⟩
Article dans une revue hal-01533342 v1
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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 , Naseem A. Ramsahye , Aziz Ghoufi , Guillaume Maurin
Microporous and Mesoporous Materials, 2017, 254, pp.184-191. ⟨10.1016/j.micromeso.2017.02.031⟩
Article dans une revue hal-01631750 v1

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

Aziz Ghoufi , P. Malfreyt
The Journal of Chemical Physics, 2017, 146 (8), pp.084703. ⟨10.1063/1.4976964⟩
Article dans une revue hal-01508401 v1
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Electrically Induced Breathing of the MIL-53(Cr) Metal-Organic Framework

Aziz Ghoufi , Karima Benhamed , Leila Boukli-Hacene , Guillaume Maurin
ACS Central Science, 2017, 3 (5), pp.394--398. ⟨10.1021/acscentsci.6b00392⟩
Article dans une revue hal-01559999 v1

Test-area surface tension calculation of the graphene-methane interface: Fluctuations and commensurability

H. D. d'Oliveira , X. Davoy , E. Arche , P. Malfreyt , Aziz Ghoufi
The Journal of Chemical Physics, 2017, 146 (21), pp.214112. ⟨10.1063/1.4984577⟩
Article dans une revue hal-01560002 v1
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Interactions of Organics within Hydrated Selective Layer of Reverse Osmosis Desalination Membrane: A Combined Experimental and Computational Study

Aziz Ghoufi , Emil Dražević , Anthony Szymczyk
Environmental Science and Technology, 2017, 51 (5), pp.2714-2719. ⟨10.1021/acs.est.6b05153⟩
Article dans une revue hal-01501259 v1

Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension

M. Ndao , F. Goujon , Aziz Ghoufi , P. Malfreyt
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (1), pp.21. ⟨10.1007/s00214-016-2038-y⟩
Article dans une revue hal-01508398 v1

Pressure-driven molecular dynamics simulations of water transport through a hydrophilic nanochannel

Richard Renou , Anthony Szymczyk , Aziz Ghoufi
Molecular Physics, 2016, 114 (18), pp.2655-2663. ⟨10.1080/00268976.2016.1170219⟩
Article dans une revue hal-01304200 v1

Hydration of a polyamide reverse-osmosis membrane

Minxia Ding , Anthony Szymczyk , Aziz Ghoufi
Journal of Membrane Science, 2016, 501, pp. 248-253. ⟨10.1016/j.memsci.2015.12.036⟩
Article dans une revue hal-01254792 v1
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Influence of the interface on the optical activity of confined glucose films

Olivier Emile , Janine Emile , Aziz Ghoufi
Journal of Colloid and Interface Science, 2016, 477, pp.103-108. ⟨10.1016/j.jcis.2016.05.047⟩
Article dans une revue hal-01331955 v1

Is Fine-Grained Simulation Able to Propose New Polyelectrolyte Membranes?

Agnès Fleury , F. Godey , P. Laflamme , Aziz Ghoufi , A Soldera
Fuel Cells, 2016, 16 (6), pp.675-681. ⟨10.1002/fuce.201600002⟩
Article dans une revue istex hal-01301358 v1

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
ACS Applied Materials & Interfaces, 2016, 8 (1), pp.809-819. ⟨10.1021/acsami.5b10150⟩
Article dans une revue hal-01259519 v1

Physics behind Water Transport through Nanoporous Boron Nitride and Graphene

Garnier Ludovic , Anthony Szymczyk , Patrice Malfreyt , Aziz Ghoufi
Journal of Physical Chemistry Letters, 2016, 7 (17), pp.3371-3376. ⟨10.1021/acs.jpclett.6b01365⟩
Article dans une revue hal-01354194 v1

Physical Properties and Hydrogen-Bonding Network of Water–Ethanol Mixtures from Molecular Dynamics Simulations

Aziz Ghoufi , Franck Artzner , Patrice Malfreyt
Journal of Physical Chemistry B, 2016, 120 (4), pp.793-802. ⟨10.1021/acs.jpcb.5b11776⟩
Article dans une revue hal-01260211 v1

Spotlights:Physics behind Water Transport through Nanoporous Boron Nitride and Graphene

Garnier Ludovic , Anthony Szymczyk , Patrice Malfreyt , Aziz Ghoufi
Journal of Physical Chemistry Letters, 2016, 7 (17), pp.3534. ⟨10.1021/acs.jpclett.6b01911⟩
Article dans une revue hal-01372970 v1

Micro-Phase Separation of Binary Liquids Confined in Cylindrical Pores

Abdel Razzak Abdel Hamid , Ramona Mhanna , Ronan Lefort , Aziz Ghoufi , Christiane Alba-Simionesco et al.
Journal of Physical Chemistry C, 2016, 120 (17), pp.9245-9252. ⟨10.1021/acs.jpcc.6b01446⟩
Article dans une revue hal-01303306 v1

CAN WE APPROACH THE GAS--LIQUID CRITICAL POINT USING SLAB SIMULATIONS OF TWO COEXISTING PHASES?

Florent Goujon , Aziz Ghoufi , Patrice Malfreyt , Dominic J. Tildesley
The Journal of Chemical Physics, 2016, 145 (12), pp.124702. ⟨10.1063/1.4962820⟩
Article dans une revue hal-01371385 v1

Computer modelling of the surface tension of the gas-liquid and liquid-liquid interface

Aziz Ghoufi , Patrice Malfreyt , Dominic J Tildesley
Chemical Society Reviews, 2016, 15 (5), ⟨10.1039/c5cs00736d⟩
Article dans une revue hal-01259512 v1

Ultrafast diffusion of Ionic Liquids Confined in Carbon Nanotubes

Aziz Ghoufi , Anthony Szymczyk , Patrice Malfreyt
Scientific Reports, 2016, 6 (1), pp.28518. ⟨10.1038/srep28518⟩
Article dans une revue hal-01337482 v1

Coarse-graining the liquid-liquid interfaces with the MARTINI force field : how is the interfacial tension reproduced ?

Mathar Ndao , Devemy Julien , Aziz Ghoufi , Patrice Malfreyt
Journal of Chemical Theory and Computation, 2015, 11 (8), pp.3818-3828. ⟨10.1021/acs.jctc.5b00149⟩
Article dans une revue hal-01173978 v1

Tunable dielectric constant of water at the nanoscale

Richard Renou , Anthony Szymczyk , Aziz Ghoufi
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2015, 91 (3), pp.6. ⟨10.1103/PhysRevE.91.032411⟩
Article dans une revue hal-01134148 v1

On the structure and rejection of ions by a polyamide membrane in pressure-driven molecular dynamics simulations

Minxia Ding , Anthony Szymczyk , Aziz Ghoufi
Desalination, 2015, 368, pp.76-80. ⟨10.1016/j.desal.2015.01.003⟩
Article dans une revue hal-01115960 v1

Surface Tension and Long Range Corrections of Cylindrical Interfaces

Emeric Bourasseau , Patrice Malfreyt , Aziz Ghoufi
The Journal of Chemical Physics, 2015, 143 (23), pp.234708. ⟨10.1063/1.4937924⟩
Article dans une revue hal-01238678 v1

Superpermittivity of nanoconfined water.

Richard Renou , Anthony Szymczyk , Guillaume Maurin , Patrice Malfreyt , Aziz Ghoufi
The Journal of Chemical Physics, 2015, 142 (18), pp.184706. ⟨10.1063/1.4921043⟩
Article dans une revue hal-01212247 v1

Dielectric anisotropy of water confined into the MIL-53(Cr) metal–organic framework

Richard Renou , Anthony Szymczyk , Guillaume Maurin , Aziz Ghoufi
Molecular Simulation, 2015, 41 (5-6), pp.483-489. ⟨10.1080/08927022.2014.958484⟩
Article dans une revue hal-01082625 v1

Interfacial Structure of Toluene at an Ionic Liquid/Vapor Interface: A Molecular Dynamics Simulation Investigation

Francois Delaunay , Alfredo-Santiago Rodriguez-Castillo , Annabelle Couvert , Abdeltif Amrane , Pierre-Francois Biard et al.
Journal of Physical Chemistry C, 2015, 119 (18), pp.9966-9972. ⟨10.1021/acs.jpcc.5b02081⟩
Article dans une revue hal-01144890 v1
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Unravelling the Anomalous Dielectric Permittivity of Nanoconfined Electrolyte Solutions

Richard Renou , Anthony Szymczyk , Aziz Ghoufi
Nanoscale, 2015, 7 (15), pp.6661-6666. ⟨10.1039/C5NR00508F⟩
Article dans une revue hal-01132817 v1

Theoretical investigation of the ionic selectivity of polyelectrolyte multilayer membranes in nanofiltration.

Yonis Ibrahim Dirir , Yamina Hanafi , Aziz Ghoufi , Anthony Szymczyk
Langmuir, 2015, 31 (1), pp.451-7. ⟨10.1021/la5044188⟩
Article dans une revue hal-01115962 v1

Controlling the long-range corrections in atomistic Monte Carlo simulations of two-phase systems

Florent Goujon , Aziz Ghoufi , Patrice Malfreyt , Dominic J. Tildesley
Journal of Chemical Theory and Computation, 2015, 11 (10), pp.4573-4585. ⟨10.1021/acs.jctc.5b00377⟩
Article dans une revue hal-01193130 v1

Crossover in structure and dynamics of a primary alcohol induced by hydrogen-bonds dilution

Leila Hennous , Abdel Razzak Abdel Hamid , Ronan Lefort , Denis Morineau , Patrice Malfreyt et al.
The Journal of Chemical Physics, 2014, 141, pp.204503. ⟨10.1063/1.4902012⟩
Article dans une revue hal-01121808 v1

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

Richard Renou , Minxia Ding , Haochen Zhu , Anthony Szymczyk , Patrice Malfreyt et al.
Journal of Physical Chemistry B, 2014, 118 (14), pp.3931-3940. ⟨10.1021/jp4118419⟩
Article dans une revue hal-00967974 v1
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Water Confinement in Nanoporous Silica Materials

Richard Renou , Anthony Szymczyk , Aziz Ghoufi
The Journal of Chemical Physics, 2014, 140 (4), pp.044704. ⟨10.1063/1.4862648⟩
Article dans une revue hal-00941127 v1

Thermotropic Luminescent Clustomesogen Showing a Nematic Phase: A Combination of Experimental and Molecular Simulation Studies

Maria Amela-Cortés , Frederick Dorson , Marianne Prévôt , Aziz Ghoufi , Bruno Fontaine et al.
Chemistry - A European Journal, 2014, 20 (28), pp.8561-8565. ⟨10.1002/chem.201402466⟩
Article dans une revue istex hal-01009904 v1

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

Richard Renou , Anthony Szymczyk , Aziz Ghoufi
Molecular Physics, 2014, 112 (17), pp.2275-2281. ⟨10.1080/00268976.2014.892167⟩
Article dans une revue hal-00963596 v1

Ultraconfinement of Aqueous Electrolytic Solutions within hydrophilic Nanotubes

Richard Renou , Anthony Szymczyk , Aziz Ghoufi
RSC Advances, 2014, 4 (62), pp.32755-32761. ⟨10.1039/C4RA04604H⟩
Article dans une revue hal-01030831 v1

Slab thickness dependence of the surface tension: Toward a criterion of liquid sheets stability

Gaelle Filippini , E. Bourasseau , Aziz Ghoufi , Florent Goujon , Patrice Malfreyt
The Journal of Chemical Physics, 2014, 141, pp.081103. ⟨10.1063/1.4894399⟩
Article dans une revue hal-01078715 v1

Quantitative prediction of the interface tension of liquid-liquid interfaces through atomistic and coarse-grained models.

Jean-Claude Neyt , Aurélie Wender , Véronique Lachet , Aziz Ghoufi , Patrice Malfreyt
Journal of Chemical Theory and Computation, 2014, 10, pp.1887-1899. ⟨10.1021/ct500053c⟩
Article dans une revue hal-01080216 v1

Nanoconfined gases, liquids and liquid crystals in porous materials

Aziz Ghoufi
Molecular Simulation, 2014, 40 (7-9), pp.698-712. ⟨10.1080/08927022.2013.829218⟩
Article dans une revue hal-00944455 v1
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Surface tension of spherical drops from surface of tension

Ahmed-Amine Homman , Emeric Bourasseau , Gabriel Stoltz , Patrice Malfreyt , Loic Strafella et al.
The Journal of Chemical Physics, 2014, 140 (3), pp.034110. ⟨10.1063/1.4862149⟩
Article dans une revue hal-00932843 v1
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How does the electronic continuum model perform in the prediction of the surface tension of salt solutions?

Jean-Claude Neyt , Aurélie Wender , Véronique Lachet , Anthony Szymczyk , Aziz Ghoufi et al.
Chemical Physics Letters, 2014, 595-596, pp.209-213. ⟨10.1016/j.cplett.2014.02.014⟩
Article dans une revue hal-00965746 v1

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 , H. Jobic , Aziz Ghoufi , T. Devic , M. M. Koza et al.
Journal of Physical Chemistry C, 2014, 118 (26), pp.14471-14477. ⟨10.1021/jp504900q⟩
Article dans une revue hal-01063251 v1

Discotic columnar liquid crystal studied in the bulk and nanoconfined states by molecular dynamics simulation

Rémi Busselez , C. Cerclier , Ndao Makha , Aziz Ghoufi , Ronan Lefort et al.
The Journal of Chemical Physics, 2014, 141 (13), pp.134902. ⟨10.1063/1.4896052⟩
Article dans une revue hal-01082685 v1

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

E. Bourasseau , G. Filippini , Aziz Ghoufi , Patrice Malfreyt
Molecular Physics, 2014, 112, pp.2654-2657. ⟨10.1080/00268976.2014.90166⟩
Article dans une revue hal-01084903 v1

Guest-modulation of the mechanical properties of flexible porous metal-organic frameworks

Qintian Ma , Qingyuan Yang , Aziz Ghoufi , Ke Yang , Ming Lei et al.
Journal of Materials Chemistry A, 2014, 2 (25), pp.9691-9698. ⟨10.1039/c4ta00622d⟩
Article dans une revue hal-01063250 v1

Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular-simulation study

Minxia Ding , Anthony Szymczyk , Florent Goujon , Armand Soldera , Aziz Ghoufi
Journal of Membrane Science, 2014, 458, pp.236-244. ⟨10.1016/j.memsci.2014.01.054⟩
Article dans une revue hal-00965675 v1

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

A. Abdel Hamid , R. Lefort , Y. Lechaux , A. Moreac , Aziz Ghoufi et al.
Journal of Physical Chemistry B, 2013, 117 (35), pp.10221-10230. ⟨10.1021/jp402380f⟩
Article dans une revue hal-02115670 v1

Evaluation of MIL-47(V) for CO2-Related Applications

P. L. Llewellyn , Sandrine Bourrelly , Christelle Vagner , Nicolas Heymans , Hervé Leclerc et al.
Journal of Physical Chemistry C, 2013, 117 (2), pp.962. ⟨10.1021/jp308525k⟩
Article dans une revue hal-00777354 v1
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Giant optical activity of sugar in thin soap films.

Janine Emile , Olivier Emile , Aziz Ghoufi , Alain Moréac , Federico Casanova et al.
Journal of Colloid and Interface Science, 2013, 408, pp.113-6. ⟨10.1016/j.jcis.2013.07.030⟩
Article dans une revue hal-00854447 v1

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 , Aurélie Wender , Véronique Lachet , Aziz Ghoufi , Patrice Malfreyt
The Journal of Chemical Physics, 2013, 139 (2), pp.024701. ⟨10.1063/1.4811679⟩
Article dans une revue hal-00844526 v1

The kinetic friction coefficient of neutral and charged polymer brushes.

Florent Goujon , Aziz Ghoufi , Patrice Malfreyt , Dominic J. Tildesley
Soft Matter, 2013, 9 (10), pp.2966-2972. ⟨10.1039/C3SM27641D⟩
Article dans une revue hal-00806197 v1
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Calculation of the surface tension of liquid copper from atomistic Monte Carlo simulations

Emeric Bourasseau , Ahmed-Amine Homman , Olivier Durand , Aziz Ghoufi , Patrice Malfreyt
The European Physical Journal B: Condensed Matter and Complex Systems, 2013, 86, pp.251. ⟨10.1140/EPJB/E2013-40226-9⟩
Article dans une revue hal-00875765 v1

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

Abdel Razzak Abdelhamid , Ronan Lefort , Y. Lechaux , Alain Moréac , Aziz Ghoufi et al.
Journal of Physical Chemistry B, 2013, 117 (35), pp.10221-10230. ⟨10.1021/jp402380f⟩
Article dans une revue hal-00854209 v1

Nanoconfined Electrolyte Solutions in porous Hydrophilic Silica Membranes.

Richard Renou , Aziz Ghoufi , Anthony Szymczyk , H. Zhu , Jean-Claude Neyt et al.
Journal of Physical Chemistry C, 2013, 117 (21), pp.11017-11027. ⟨10.1021/jp403450x⟩
Article dans une revue hal-00828106 v1

The kinetic friction coefficient of neutral and charged polymer brushes

Florent Goujon , Aziz Ghoufi , Patrice Malfreyt , Dominic J. Tildesley
Soft Matter, 2013, 9, pp.2966-2972
Article dans une revue hal-00813372 v1

Local description of surface tension through thermodynamic and mechanical definitions.

Aziz Ghoufi , Patrice Malfreyt
Molecular Simulation, 2013, 39 (8), pp.603-611. ⟨10.1080/08927022.2012.755529⟩
Article dans une revue hal-00828294 v1

Molecular simulations of polyamide reverse osmosis membranes

Minxia Ding , Aziz Ghoufi , Anthony Szymczyk
Desalination, 2013, 343, pp.48-53. ⟨10.1016/j.desal.2013.09.024⟩
Article dans une revue hal-00876534 v1

Comment on "anomalous dielectric behavior of nanoconfined electrolytic solutions". Reply to comment.

H. Zhu , Aziz Ghoufi , Anthony Szymczyk , B. Balannec , D. Morineau
Physical Review Letters, 2013, 111 (8), pp.089802/1--089802/2. ⟨10.1103/PhysRevLett.111.089801⟩
Article dans une revue hal-01069721 v1
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Zhu et al. Reply

H. Zhu , Aziz Ghoufi , Anthony Szymczyk , Béatrice Balannec , Denis Morineau
Physical Review Letters, 2013, 111, pp.089802. ⟨10.1103/PhysRevLett.111.089802⟩
Article dans une revue hal-00856004 v1

Confinement of Ter-Butanol Nanoclusters in Hydrophilic and Hydrophobic Silica Nanopores

Aziz Ghoufi , Ivanne Hureau , Denis Morineau , Richard Renou , Anthony Szymczyk
Journal of Physical Chemistry C, 2013, 117 (29), pp.15203-15212. ⟨10.1021/jp404702j⟩
Article dans une revue hal-00844538 v1

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

Aziz Ghoufi , Janine Emile , Patrice Malfreyt
European Physical Journal E: Soft matter and biological physics, 2013, 36, 10, 12 pp. ⟨10.1140/epje/i2013-13010-7⟩
Article dans une revue istex hal-01072051 v1

Prediction of the concentration dependence of the surface tension and density of salt solutions : atomistic simulations with polarizable and nonpolarizable models.

Jean-Claude Neyt , Aurélie Wender , Véronique Lachet , Aziz Ghoufi , Patrice Malfreyt
Physical Chemistry Chemical Physics, 2013, 2013 (15), pp.11679-11690. ⟨10.1039/C3CP50904D⟩
Article dans une revue hal-00828145 v1

Microscopic insight into the nanocoalescence of a water droplet on a water bath

Aziz Ghoufi , Patrice Malfreyt
EPL - Europhysics Letters, 2013, 104 (4), pp.46004. ⟨10.1209/0295-5075/104/46004⟩
Article dans une revue istex hal-00921482 v1
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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
Molecular Physics, 2012, 110 (11-12), pp.1107-1114. ⟨10.1080/00268976.2011.645896⟩
Article dans une revue hal-00835450 v1

Theoretical hydrogen cryostorage in doped MIL-101(Cr) Metal-Organic Frameworks

Aziz Ghoufi , Johnny Deschamps , Guillaume Maurin
Journal of Physical Chemistry C, 2012, 116, pp.10504. ⟨10.1021/jp301375s⟩
Article dans une revue hal-00714284 v1

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 of Physical Chemistry C, 2012, 116 (24), pp.13289−13295. ⟨10.1021/jp303686m⟩
Article dans une revue hal-00707677 v1

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

Aziz Ghoufi , Patrice Malfreyt
The Journal of Chemical Physics, 2012, 136, pp.024104. ⟨10.1063/1.3676056⟩
Article dans une revue hal-00688052 v1

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

Florent Goujon , Aziz Ghoufi , Patrice Malfreyt , D. J. Tildesley
Soft Matter, 2012, 8 (17), pp.4635-4644. ⟨10.1039/C2SM07450H⟩
Article dans une revue hal-00711757 v1

Anomalous Dielectric Behavior of Nanoconfined Electrolytic Solutions

Haochen Zhu , Aziz Ghoufi , Anthony Szymczyk , Béatrice Balannec , Denis Morineau
Physical Review Letters, 2012, 109 (107801), pp.1-5. ⟨10.1103/PhysRevLett.109.107801⟩
Article dans une revue hal-00878917 v1

Calculation of local dielectric permittivity of confined liquids from spatial dipolar correlations

Aziz Ghoufi , Anthony Szymczyk , Richard Renou , Minxia Ding
EPL - Europhysics Letters, 2012, 99 (3), pp.37008. ⟨10.1209/0295-5075/99/37008⟩
Article dans une revue hal-00870061 v1

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.
Dalton Transactions, 2012, 41 (14), pp.4052. ⟨10.1039/c2dt12102f⟩
Article dans une revue hal-00714283 v1

Coarse grained simulations of the electrolytes at the water-air interface from Many Body Dissipative Particle Dynamics

Aziz Ghoufi , Patrice Malfreyt
Journal of Chemical Theory and Computation, 2012, 8, pp.787-791. ⟨10.1021/ct200833s⟩
Article dans une revue hal-00786130 v1

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.
Dalton Transactions, 2012, 41, pp.3915. ⟨10.1039/C2DT12002J⟩
Article dans une revue hal-00714291 v1

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 of Physical Chemistry C, 2011, 115 (17), pp.8670-8683. ⟨10.1021/jp1117213⟩
Article dans une revue hal-00713070 v1

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 of Physical Chemistry C, 2011, 115 (28), pp.13868-13876. ⟨10.1021/jp2039527⟩
Article dans une revue hal-00607900 v1

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

Aziz Ghoufi , Patrice Malfreyt
The Journal of Chemical Physics, 2011, 135 (10), pp.4105. ⟨10.1063/1.3632991⟩
Article dans une revue hal-00714090 v1

Mesoscale modeling of the water liquid-vapor interface : A surface tension calculation

Aziz Ghoufi , Patrice Malfreyt
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2011, 83 (5), pp.051601. ⟨10.1103/PHYSREVE.83.051601⟩
Article dans une revue hal-00713078 v1

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
The Journal of Chemical Physics, 2011, 134 (3), pp.034116. ⟨10.1063/1.3516519⟩
Article dans une revue hal-00711631 v1

Adsorption of n-alkane vapours at the water surface

Frédéric Biscay , Aziz Ghoufi , Patrice Malfreyt
Physical Chemistry Chemical Physics, 2011, 13, pp.11308-11316. ⟨10.1039/C0CP02511A⟩
Article dans une revue hal-00713133 v1

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.
Chemical Science, 2011, 3, pp.1100-1104. ⟨10.1039/C2SC00745B⟩
Article dans une revue hal-00654130 v1

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.
The Journal of Chemical Physics, 2011, 134 (7), pp.074104. ⟨10.1063/1.3554641⟩
Article dans une revue hal-00607878 v1

Hydrogen-Bond-Induced Supermolecular Assemblies in a Nanoconfined Tertiary Alcohol

Aziz Ghoufi , Ivanne Hureau , Ronan Lefort , Denis Morineau
Journal of Physical Chemistry C, 2011, 115 (36), pp.17761-17767. ⟨10.1021/jp205943p⟩
Article dans une revue hal-00713912 v1

Surface tension of water-alcohol mixtures from Monte Carlo simulations.

Frédéric Biscay , Aziz Ghoufi , Patrice Malfreyt
The Journal of Chemical Physics, 2011, 134 (4), pp.044709. ⟨10.1063/1.3544926⟩
Article dans une revue hal-00711644 v1

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 of Physical Chemistry C, 2011, 115 (5), pp.2047. ⟨10.1021/jp1092724⟩
Article dans une revue hal-00607870 v1

The non-Gaussian dynamics of glycerol

Rémi Busselez , Ronan Lefort , Aziz Ghoufi , Brigitte Beuneu , Bernhard Frick et al.
Journal of Physics: Condensed Matter, 2011, 23 (50), pp.5102. ⟨10.1088/0953-8984/23/50/505102⟩
Article dans une revue hal-00697059 v1

Numerical evidence of the formation of a thin microscopic film of methane at the water surface: a free energy calculation.

Aziz Ghoufi , Patrice Malfreyt
Physical Chemistry Chemical Physics, 2010, 12, pp.5203--5205. ⟨10.1039/b924886b⟩
Article dans une revue istex hal-01072094 v1

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 of Physical Chemistry C, 2010, 114 (14), pp.6496. ⟨10.1021/jp911484g⟩
Article dans une revue hal-00474409 v1

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

Aziz Ghoufi , Patrice Malfreyt
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2010, 82, pp.016706. ⟨10.1103/PhysRevE.82.016706⟩
Article dans une revue hal-00914996 v1

Physics behind the guest assisted structural transitions of a Porous Metal-Organic Framework material

Aziz Ghoufi , Guillaume Maurin , Gerard Ferey
Journal of Physical Chemistry Letters, 2010, 1 (19), pp.2810-2815. ⟨10.1021/jz1011274⟩
Article dans une revue hal-00518346 v1

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 of Chemical Theory and Computation, 2010, 6 (10), pp.3212-3222. ⟨10.1021/ct100169r⟩
Article dans une revue hal-00477686 v1

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. ⟨10.1063/1.3544926⟩
Article dans une revue hal-00481117 v1

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.
Chemistry - A European Journal, 2010, 16 (34), pp.10337. ⟨10.1002/chem.201001521⟩
Article dans une revue istex hal-00518337 v1

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.
Physical Chemistry Chemical Physics, 2010, 12, pp.6428. ⟨10.1039/c001173h⟩
Article dans une revue istex hal-00518185 v1

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

Frédéric Biscay , Aziz Ghoufi , Véronique Lachet , Patrice Malfreyt
The Journal of Chemical Physics, 2009, 131, pp.124707
Article dans une revue hal-00477635 v1

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
Article dans une revue hal-00359033 v1

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
The Journal of Chemical Physics, 2009, 130, pp.184710
Article dans une revue hal-00359035 v1

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.
Angewandte Chemie International Edition, 2009, 48 (44), pp.8335. ⟨10.1002/anie.200902998⟩
Article dans une revue istex hal-00474365 v1

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

Qing Ji , Ronan Lefort , Aziz Ghoufi , Denis Morineau
Chemical Physics Letters, 2009, 482 (4-6), pp.234-238. ⟨10.1016/j.cplett.2009.10.021⟩
Article dans une revue istex hal-00665641 v1

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
Article dans une revue hal-00477644 v1

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.
Microporous and Mesoporous Materials, 2009, 119 (1-3), pp.117. ⟨10.1016/j.micromeso.2008.10.014⟩
Article dans une revue istex hal-00474359 v1

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 of the American Chemical Society, 2009, 131 (47), pp.17490. ⟨10.1021/ja907556q⟩
Article dans une revue hal-00474372 v1

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
The Journal of Chemical Physics, 2009, 130 (18), pp.184710. ⟨10.1063/1.3132708⟩
Article dans une revue hal-00665326 v1

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

Frédéric Biscay , Aziz Ghoufi , Véronique Lachet , Patrice Malfreyt
The Journal of Chemical Physics, 2009, 131 (12), pp.124707. ⟨10.1063/1.3236390⟩
Article dans une revue hal-00665475 v1

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.
Angewandte Chemie, 2008, 47, pp.6611. ⟨10.1002/anie.200801748⟩
Article dans une revue hal-00335180 v1

Multiple Histogram Reweighting method for the surface tension calculation.

Aziz Ghoufi , Florent Goujon , Véronique Lachet , Patrice Malfreyt
The Journal of Chemical Physics, 2008, 128, pp.154718
Article dans une revue hal-00295150 v1

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
Journal of Physical Chemistry B, 2008, 112, pp.13885-13897
Article dans une revue hal-00342620 v1
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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.
Molecular Simulation, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩
Article dans une revue hal-00515029 v1

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
Article dans une revue hal-00295146 v1

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.
Angewandte Chemie International Edition, 2008, 47, pp.8784. ⟨10.1002/anie.200803067⟩
Article dans une revue hal-00335192 v1

Surface tension of water and acid gazes from Monte Carlo simulations

Aziz Ghoufi , Florent Goujon , Véronique Lachet , Patrice Malfreyt
The Journal of Chemical Physics, 2008, 128, pp.154716
Article dans une revue hal-00295151 v1

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
Article dans une revue hal-00187793 v1

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
Article dans une revue hal-00293450 v1

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
Article dans une revue hal-00145222 v1

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
Article dans une revue hal-00137022 v1

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
Article dans une revue hal-00342612 v1

Calculation of the absolute thermodynamic properties of association of host-guest systems from the intermolecular potential of mean force

Aziz Ghoufi , Patrice Malfreyt
The Journal of Chemical Physics, 2006, 125, pp.224503-1
Article dans une revue hal-00342614 v1

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
Article dans une revue hal-00159711 v1

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
Journal of Physical Chemistry B, 2004, 108 (31), pp.11744-11752
Article dans une revue hal-00159714 v1

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
Journal of Physical Chemistry B, 2004, 108 (16), pp.5095-5104
Article dans une revue hal-00159716 v1

Dynamics of Water Confined in Mesopores with Variable Surface Interaction

Aicha Jani , Mark Busch , J. Benedikt Mietner , Jacques Ollivier , Markus Appel et al.
Journées Scientifiques de l’Association Française de l'Adsorption, Jan 2021, online, France
Communication dans un congrès hal-03386044 v1

Dynamics of Water Confined in Mesopores with Variable Surface Interaction

Aicha Jani , B. Malfait , Mark Busch , Benedikt Mietner , Jacques Ollivier et al.
Journées de la Matière Condensée, Aug 2021, Rennes, France
Communication dans un congrès hal-03385973 v1

Dynamic heterogeneities in liquid mixtures confined in nanopores

Aicha Jani , Ramona Mhanna , Benedikt Mietner , Mark Busch , Jean-Marc Zanotti et al.
InterPore2020 - 12th annual meeting, Aug 2020, Online, China. pp.1302
Communication dans un congrès hal-03076696 v1

Binary solvents in nanoporous confinement: how different are they?”

Denis Morineau , Aicha Jani , Ramona Mhanna , Sujeet Dutta , Ronan Lefort et al.
InterPore2019, May 2019, Valencia, Spain
Communication dans un congrès hal-02368460 v1

Polymer Resonators for Thermodynamics Fatty Acids Changing State Detection

Lucas Garnier , Rigoberto Castro -Beltran , Arnaud Saint-Jalmes , Hervé Lhermite , Eric Gicquel et al.
PIERS PhotonIcs & Electromagnetics Research Symposium, Jun 2019, Rome, Italy
Communication dans un congrès hal-01979422 v1
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Investigating the Detection of Lipids gel/fluid Phase Transition by Change of Scattering Light and Coupling Factor into Optical Microresonators

Bruno Bêche , Qingyue Li , Véronique Vié , Lucas Garnier , Hervé Lhermite et al.
OPAL' 2018 - First International Conference on Optics, Photonics and Lasers proceeding, pp. 10-12,, May 2018, Barcelone, Spain
Communication dans un congrès hal-01645849 v3

Revealing the micro-phase-separated state of binary fluids confined in nanocapillaries: Only neutron could do that!

Ramona Mhanna , Abdel Razzak Abdel Hamid , Sujeet Dutta , Ronan Lefort , Aziz Ghoufi et al.
Journées de la Diffusion Neutronique 2017, May 2017, Carry Le Rouet, France
Communication dans un congrès hal-01576269 v1

Core-shell tubular structures of binary liquids confined in cylindrical nanopores

Denis Morineau , Ronan Lefort , Abdel Razzak Abdel Hamid , Ramona Mhanna , Sujeet Dutta et al.
8th International Conference on Porous Media & Annual Meeting, May 2016, Cincinnati, United States
Communication dans un congrès hal-01576246 v1
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Experimental and theoretical line parameters for self-and H2-broadened transitions in the first overtone band of CO

Koorosh Esteki , Adriana Predoi-Cross , Hossein Naseri , Sergey Ivanov , Aziz Ghoufi et al.
ASA - HITRAN 2016 Conference, Aug 2016, Reims, France
Communication dans un congrès hal-01370806 v1

MICROPHASE SEPARATION OF BINARY LIQUIDS CONFINED IN CYLINDRICAL NANOPORES

Denis Morineau , Ronan Lefort , Abdel Razzak Abdel Hamid , Ramona Mhanna , Sujeet Dutta et al.
6th WORKSHOP NIMS – UR1 – CNRS – Saint Gobain, Oct 2016, Fukuoka, Japan
Communication dans un congrès hal-01576249 v1

Mesoscopic order of bulk and nanoconfined H-bonded binary liquid mixtures

Abdel Razzak Abdelhamid , C. Alba-Simionesco , B. Frick , Aziz Ghoufi , Ronan Lefort et al.
"Structure of disordered systems" opening celebration of the new 7C2 spectrometer, Sep 2013, Saclay, France
Communication dans un congrès hal-00926794 v1

Diffusion of H2, alkanes and CO2 in rigid and flexible metal-organic framework materials using a combination of molecular dynamics and neutron scattering measurements

F. Salles , H. Jobic , Aziz Ghoufi , T. Devic , C. Serre et al.
Fundamentals and Adsorption, FOA10, May 2010, Awaji, Osaka, Japan
Communication dans un congrès hal-00471526 v1

Calculation of the surface tension of water-gas mixtures from Monte Carlo Simulations

Frédéric Biscay , Aziz Ghoufi , Véronique Lachet , Patrice Malfreyt
PPEPPD, Properties and Phase Equilibria for Product and Process Design,, May 2010, Suzhou, China
Communication dans un congrès hal-00482011 v1

Diffusion of short n-alkanes in rigid MIL-47(V) and flexible MIL-53(Cr) metal organic frameworks

N. Rosenbach , H. Jobic , Aziz Ghoufi , D. Kolokolov , P. Yot et al.
IIZC-IMMS 2010, 6th International Zeolite Conference & 7th International Mesostructures Materials, Jul 2010, Sorrento, Italy
Communication dans un congrès hal-00471560 v1

Study of Hydrogen sulphide adsorption on MIL-47(V) and MIL-53(Al,Cr,Fe) Metal Organic Frameworks by isotherms measurements and in-situ IR experiments

Lomig Hamon , Alexandre Vimont , Christian Serre , Thomas Devic , Aziz Ghoufi et al.
8 thInternational Symposium on the Characterisation of Porous Solids, 2009, Edinbourg, United Kingdom
Communication dans un congrès hal-00670851 v1

Calculation of the surface tension of binary mixtures at high pressures from Monte Carlo simulations

Frédéric Biscay , Aziz Ghoufi , Véronique Lachet , Patrice Malfreyt
Thermodynamics 2009, 2009, Londres, France
Communication dans un congrès hal-00477760 v1

Physical properties of liquid-crystal / porous silicon hybrid nanomaterials

Denis Morineau , Gilbert Chahine , Ronan Lefort , Mohammed Guendouz , Aziz Ghoufi et al.
3rd International Conference on Transparent Optical Networks - Mediterranean Winter (ICTON-MW'09), Dec 2009, Angers, France
Communication dans un congrès hal-00978502 v1

Calculation of the surface tension of water-acid gases binary mixtures from Monte Carlo simulations

Frédéric Biscay , Aziz Ghoufi , Florent Goujon , Véronique Lachet , Patrice Malfreyt
First Congress of the Federation of Environmental research,, Oct 2008, France
Communication dans un congrès hal-00342640 v1

Calculation of the surface tension of water-CO2 and water-H2S binary mixtures from Monte Carlo simulations

Frédéric Biscay , Aziz Ghoufi , Florent Goujon , Véronique Lachet , Patrice Malfreyt
23 rd European Symposium on Applied Thermodynamics, May 2008, Cannes, France
Communication dans un congrès hal-00342645 v1

Calcul de tensions interfaciales d'hydrocarbures à l'aide de simulations de type Monte-Carlo

Frédéric Biscay , Aziz Ghoufi , Florent Goujon , Patrice Malfreyt
9èmes Journées Francophones des Jeunes Physico-Chimistes, May 2007, Maubuisson, France
Communication dans un congrès hal-00342638 v1

Calculation of the surface tension and its long range corrections

Aziz Ghoufi , Florent Goujon , Véronique Lachet , Patrice Malfreyt
Thermodynamics, Sep 2007, Rueil-Malmaison, France
Communication dans un congrès hal-00342637 v1

Multiple Histogram Reweighting for the surface tension calculation

Aziz Ghoufi , Florent Goujon , Véronique Lachet , Patrice Malfreyt
Thermodynamics 2007, Sep 2007, Rueil-Malmaison, France
Communication dans un congrès hal-00342644 v1

Surface tension calculation of alkanes and alkylbenzenes using the anisotropic united atom model

Frédéric Biscay , Aziz Ghoufi , Florent Goujon , Véronique Lachet , Patrice Malfreyt
Thermodynamics 2007, Sep 2007, Rueil-Malmaison, France
Communication dans un congrès hal-00342643 v1

Calculation of the surface tension of n-alkanes using molecular simulations: operational expressions and long range corrections.

Cyrille Ibergay , Aziz Ghoufi , Florent Goujon , Patrice Malfreyt , Philippe Ungerer et al.
Molecular simulation of equilibrium properties, A seminar celebrating the 10 th anniversary of the GIBBS Software, Mar 2006, Rueil-Malmaison, France
Communication dans un congrès hal-00342636 v1

Methodology for the calculation of the absolute and relative thermodynamic properties (hydration, binding)

Aziz Ghoufi , Patrice Malfreyt
Seventh Liblice Conference on the Statistical Mechanics of Liquids, May 2006, Lednice, Czech Republic
Communication dans un congrès hal-00342642 v1

Calcul des grandeurs d'association par la méthode du potentiel de forces moyennes: application à la complexation d'un calixarène par les ions lanthane et tétraalkylammonium

Aziz Ghoufi , Jean-Pierre Morel , Nicole Morel-Desrosiers , Patrice Malfreyt
Journées du GDR PRACTIS "Physicochimie des actinides et autres radioéléments en solutions et aux interfaces", 2005, Avignon, France
Communication dans un congrès hal-00011231 v1

Nouvelles approches dans les méthodes de perturbation et de potentiel de force moyenne pour le calcul de grandeurs thermodynamiques d'association.

Aziz Ghoufi , Patrice Malfreyt
8ème Journées Francophones des Jeunes Physico-Chimistes, Sep 2005, Marly le Roi, France
Communication dans un congrès hal-00342634 v1

Calculating ΔΔrG°, ΔΔrH° and ΔΔrS° from molecular simulations: Applications to the binding of inorganic cations by a macrocycle

Aziz Ghoufi , Patrice Malfreyt
Thermodynamics, Apr 2005, Coimbra, Portugal
Communication dans un congrès hal-00342632 v1
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Multiscale modelling of sarcoma and bone tissue synergy and interactions

Maxime Vassaux , Arnaud Bardouil , Aziz Ghoufi , Franck Artzner
25 èmes Journées Jeunes Chercheurs en cancérologie, Nov 2021, Paris, France
Poster de conférence hal-03452528 v1

Giant optical activity of sugar in thin soap films

Janine Emile , Olivier Emile , Aziz Ghoufi , Alain Moréac
Journées du C’Nano Nord Ouest, Nov 2013, Rennes, France
Poster de conférence hal-01135914 v1