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Aziz Ghoufi

192
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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⟩
Journal articles hal-04567366v1

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
˜the œjournal of Physical Chemistry. B, 2024, 128 (16), pp.4008-4020. ⟨10.1021/acs.jpcb.3c08338⟩
Journal articles hal-04567375v1

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⟩
Journal articles hal-04258352v1
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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⟩
Journal articles hal-03971812v1

Microscopic insight into the shaping of MOFs and its impact on CO<sub>2</sub> capture performance

Supriyo Naskar , Dong Fan , Aziz Ghoufi , Guillaume Maurin
Chemical Science, 2023, 14, pp.10435-10445. ⟨10.1039/D3SC04218A⟩
Journal articles hal-04266585v1
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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
Physical Chemistry Chemical Physics, 2023, 25 (17), pp.12057-12064. ⟨10.1039/d2cp05371c⟩
Journal articles hal-04101308v1

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⟩
Journal articles hal-04387053v1

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
Molecular Physics, 2022, 120 (8), ⟨10.1080/00268976.2022.2038296⟩
Journal articles hal-03629776v1

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⟩
Journal articles hal-03660979v1
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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⟩
Journal articles hal-03906449v1

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⟩
Journal articles hal-03628388v1
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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⟩
Journal articles hal-03280589v1

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⟩
Journal articles hal-03190314v1
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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
The Journal of Chemical Physics, 2021, 154 (9), pp.094505. ⟨10.1063/5.0040705⟩
Journal articles hal-03084464v2
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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⟩
Journal articles hal-03288474v1
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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⟩
Journal articles hal-03166486v1
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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⟩
Journal articles hal-03268333v1

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
ACS Applied Materials & Interfaces, 2021, 13 (28), pp.33685-33692. ⟨10.1021/acsami.1c08529⟩
Journal articles hal-03320324v1
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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
Physical Review B, 2020, 101 (13), ⟨10.1103/PhysRevB.101.134103⟩
Journal articles hal-02552322v1

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⟩
Journal articles hal-03130362v1
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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⟩
Journal articles hal-02992035v1

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⟩
Journal articles hal-02531083v1
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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⟩
Journal articles hal-02535640v1
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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
Nature Communications, 2020, 11 (1), pp.1216. ⟨10.1038/s41467-020-15036-y⟩
Journal articles hal-02535641v1
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Dynamic Heterogeneities in Liquid Mixtures Confined in Nanopores

Ramona Mhanna , Pierre Catrou , Sujeet Dutta , Ronan Lefort , Ilham Essafri
Journal of Physical Chemistry B, 2020, 124 (15), pp.3152-3162. ⟨10.1021/acs.jpcb.0c01035⟩
Journal articles hal-02523643v1
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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⟩
Journal articles hal-02992012v1

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
Journal of Materials Chemistry A, 2020, 8 (34), pp.17780-17789. ⟨10.1039/d0ta05538g⟩
Journal articles hal-03127304v1

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

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

Microstructure of nonideal methanol binary liquid mixtures

I. Essafri , Aziz Ghoufi
Physical Review E , 2019, 99 (6), pp.062607. ⟨10.1103/PhysRevE.99.062607⟩
Journal articles hal-02181618v1
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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⟩
Journal articles hal-02115632v1

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
Molecular Simulation, 2019, 45 (4-5), pp.454-461. ⟨10.1080/08927022.2018.1502427⟩
Journal articles hal-01868083v1

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⟩
Journal articles hal-02089226v1
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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⟩
Journal articles hal-02278039v1

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

Roald Boulé , Claire Roiland , Thierry Bataille , Laurent Le Pollès , Nathalie Audebrand
Journal of Physical Chemistry Letters, 2019, 10 (8), pp.1698-1708. ⟨10.1021/acs.jpclett.9b00421⟩
Journal articles hal-02120743v1
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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⟩
Journal articles hal-01790498v1
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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⟩
Journal articles hal-01739978v2
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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⟩
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 , A. Gellé , Jean-Christophe Le Breton , Hervé Tabuteau , A. Soldera
ACS Omega, 2018, 3 (6), pp.6305-6310. ⟨10.1021/acsomega.8b01076⟩
Journal articles hal-01834890v1
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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
Sensors & Transducers., 2018, 225, pp.41 - 48
Journal articles hal-01888242v1
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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⟩
Journal articles hal-01739980v1

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⟩
Journal articles hal-01739982v1
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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⟩
Journal articles hal-01862496v1

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⟩
Journal articles hal-01740589v1
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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
Journal of Quantitative Spectroscopy and Radiative Transfer, 2017, 203, pp.309-324. ⟨10.1016/j.jqsrt.2017.04.008⟩
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 , Naseem A. Ramsahye , Aziz Ghoufi , Guillaume Maurin
Microporous and Mesoporous Materials, 2017, 254, pp.184-191. ⟨10.1016/j.micromeso.2017.02.031⟩
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 , Emil Dražević , Anthony Szymczyk
Environmental Science and Technology, 2017, 51 (5), pp.2714-2719. ⟨10.1021/acs.est.6b05153⟩
Journal articles hal-01501259v1

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⟩
Journal articles hal-01508398v1

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⟩
Journal articles hal-01560002v1
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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⟩
Journal articles hal-01559999v1

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⟩
Journal articles hal-01508401v1

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⟩
Journal articles hal-01301358v1

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⟩
Journal articles hal-01259519v1

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⟩
Journal articles hal-01304200v1
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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⟩
Journal articles hal-01331955v1

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⟩
Journal articles hal-01254792v1

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⟩
Journal articles hal-01337482v1

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⟩
Journal articles hal-01259512v1

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⟩
Journal articles hal-01371385v1

Micro-Phase Separation of Binary Liquids Confined in Cylindrical Pores

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

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⟩
Journal articles hal-01372970v1

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⟩
Journal articles hal-01354194v1

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⟩
Journal articles hal-01260211v1

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⟩
Journal articles hal-01173978v1

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⟩
Journal articles hal-01193130v1

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⟩
Journal articles hal-01212247v1

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
Journal of Physical Chemistry C, 2015, 119 (18), pp.9966-9972. ⟨10.1021/acs.jpcc.5b02081⟩
Journal articles hal-01144890v1

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⟩
Journal articles hal-01082625v1

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⟩
Journal articles hal-01115962v1
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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⟩
Journal articles hal-01132817v1

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⟩
Journal articles hal-01238678v1

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⟩
Journal articles hal-01134148v1

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⟩
Journal articles hal-01115960v1
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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⟩
Journal articles hal-00941127v1

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⟩
Journal articles hal-00963596v1

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
Chemistry - A European Journal, 2014, 20 (28), pp.8561-8565. ⟨10.1002/chem.201402466⟩
Journal articles hal-01009904v1

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
The Journal of Chemical Physics, 2014, 141, pp.204503. ⟨10.1063/1.4902012⟩
Journal articles hal-01121808v1

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
Journal of Physical Chemistry B, 2014, 118 (14), pp.3931-3940. ⟨10.1021/jp4118419⟩
Journal articles hal-00967974v1

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⟩
Journal articles hal-01030831v1

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
The Journal of Chemical Physics, 2014, 141 (13), pp.134902. ⟨10.1063/1.4896052⟩
Journal articles hal-01082685v1

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⟩
Journal articles hal-01084903v1

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
Journal of Physical Chemistry C, 2014, 118 (26), pp.14471-14477. ⟨10.1021/jp504900q⟩
Journal articles hal-01063251v1

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⟩
Journal articles hal-00965675v1

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

Qintian Ma , Qingyuan Yang , Aziz Ghoufi , Ke Yang , Ming Lei
Journal of Materials Chemistry A, 2014, 2 (25), pp.9691-9698. ⟨10.1039/c4ta00622d⟩
Journal articles hal-01063250v1
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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
Chemical Physics Letters, 2014, 595-596, pp.209-213. ⟨10.1016/j.cplett.2014.02.014⟩
Journal articles hal-00965746v1
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Surface tension of spherical drops from surface of tension

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The Journal of Chemical Physics, 2014, 140 (3), pp.034110. ⟨10.1063/1.4862149⟩
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Quantitative prediction of the interface tension of liquid-liquid interfaces through atomistic and coarse-grained models.

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Journal of Chemical Theory and Computation, 2014, 10, pp.1887-1899. ⟨10.1021/ct500053c⟩
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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⟩
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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⟩
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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 , Aurélie Wender , Véronique Lachet , Aziz Ghoufi , Patrice Malfreyt
The Journal of Chemical Physics, 2013, 139 (2), pp.024701. ⟨10.1063/1.4811679⟩
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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⟩
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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
Journal of Physical Chemistry B, 2013, 117 (35), pp.10221-10230. ⟨10.1021/jp402380f⟩
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Evaluation of MIL-47(V) for CO2-Related Applications

P. L. Llewellyn , Sandrine Bourrelly , Christelle Vagner , Nicolas Heymans , Hervé Leclerc
Journal of Physical Chemistry C, 2013, 117 (2), pp.962. ⟨10.1021/jp308525k⟩
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Giant optical activity of sugar in thin soap films.

Janine Emile , Olivier Emile , Aziz Ghoufi , Alain Moréac , Federico Casanova
Journal of Colloid and Interface Science, 2013, 408, pp.113-6. ⟨10.1016/j.jcis.2013.07.030⟩
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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⟩
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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
Journal of Physical Chemistry B, 2013, 117 (35), pp.10221-10230. ⟨10.1021/jp402380f⟩
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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⟩
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Nanoconfined Electrolyte Solutions in porous Hydrophilic Silica Membranes.

Richard Renou , Aziz Ghoufi , Anthony Szymczyk , H. Zhu , Jean-Claude Neyt
Journal of Physical Chemistry C, 2013, 117 (21), pp.11017-11027. ⟨10.1021/jp403450x⟩
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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
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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⟩
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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⟩
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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⟩
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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⟩
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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 , Aurélie Wender , Véronique Lachet , Aziz Ghoufi , Patrice Malfreyt
Physical Chemistry Chemical Physics, 2013, 2013 (15), pp.11679-11690. ⟨10.1039/C3CP50904D⟩
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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⟩
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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⟩
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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
Journal of Physical Chemistry C, 2012, 116 (24), pp.13289−13295. ⟨10.1021/jp303686m⟩
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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⟩
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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⟩
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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
The Journal of Chemical Physics, 2012, 136, pp.024104. ⟨10.1063/1.3676056⟩
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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
Soft Matter, 2012, 8 (17), pp.4635-4644. ⟨10.1039/C2SM07450H⟩
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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⟩
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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
Dalton Transactions, 2012, 41, pp.3915. ⟨10.1039/C2DT12002J⟩
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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
Dalton Transactions, 2012, 41 (14), pp.4052. ⟨10.1039/c2dt12102f⟩
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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 of Chemical Theory and Computation, 2012, 8, pp.787-791. ⟨10.1021/ct200833s⟩
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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⟩
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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
Journal of Physical Chemistry C, 2011, 115 (28), pp.13868-13876. ⟨10.1021/jp2039527⟩
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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 of Physical Chemistry C, 2011, 115 (17), pp.8670-8683. ⟨10.1021/jp1117213⟩
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The non-Gaussian dynamics of glycerol

Rémi Busselez , Ronan Lefort , Aziz Ghoufi , Brigitte Beuneu , Bernhard Frick
Journal of Physics: Condensed Matter, 2011, 23 (50), pp.5102. ⟨10.1088/0953-8984/23/50/505102⟩
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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
The Journal of Chemical Physics, 2011, 134 (7), pp.074104. ⟨10.1063/1.3554641⟩
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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⟩
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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
Chemical Science, 2011, 3, pp.1100-1104. ⟨10.1039/C2SC00745B⟩
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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
Journal of Physical Chemistry C, 2011, 115 (5), pp.2047. ⟨10.1021/jp1092724⟩
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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⟩
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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⟩
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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
The Journal of Chemical Physics, 2011, 134 (3), pp.034116. ⟨10.1063/1.3516519⟩
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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⟩
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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
The Journal of Chemical Physics, 2011, 135 (10), pp.4105. ⟨10.1063/1.3632991⟩
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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⟩
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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⟩
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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⟩
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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⟩
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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
Physical Chemistry Chemical Physics, 2010, 12, pp.6428. ⟨10.1039/c001173h⟩
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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⟩
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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
Chemistry - A European Journal, 2010, 16 (34), pp.10337. ⟨10.1002/chem.201001521⟩
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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⟩
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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 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
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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
Journal articles hal-00359035v1

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⟩
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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⟩
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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
Journal of the American Chemical Society, 2009, 131 (47), pp.17490. ⟨10.1021/ja907556q⟩
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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
Microporous and Mesoporous Materials, 2009, 119 (1-3), pp.117. ⟨10.1016/j.micromeso.2008.10.014⟩
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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
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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
Angewandte Chemie International Edition, 2009, 48 (44), pp.8335. ⟨10.1002/anie.200902998⟩
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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⟩
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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
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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
Angewandte Chemie, 2008, 47, pp.6611. ⟨10.1002/anie.200801748⟩
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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
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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
Molecular Simulation, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩
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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
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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
Angewandte Chemie International Edition, 2008, 47, pp.8784. ⟨10.1002/anie.200803067⟩
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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

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
Journal of Physical Chemistry B, 2007, 111 (11478-11485), 7 p
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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
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
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2007, 75, pp.051602
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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
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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
Journal articles hal-00342614v1

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

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
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
Journal of Physical Chemistry B, 2004, 108 (16), pp.5095-5104
Journal articles hal-00159716v1

Dynamics of Water Confined in Mesopores with Variable Surface Interaction

Aicha Jani , B. Malfait , Mark Busch , Benedikt Mietner , Jacques Ollivier
Journées de la Matière Condensée, Aug 2021, Rennes, France
Conference papers hal-03385973v1

Dynamics of Water Confined in Mesopores with Variable Surface Interaction

Aicha Jani , Mark Busch , J. Benedikt Mietner , Jacques Ollivier , Markus Appel
Journées Scientifiques de l’Association Française de l'Adsorption, Jan 2021, online, France
Conference papers hal-03386044v1

Dynamic heterogeneities in liquid mixtures confined in nanopores

Aicha Jani , Ramona Mhanna , Benedikt Mietner , Mark Busch , Jean-Marc Zanotti
InterPore2020 - 12th annual meeting, Aug 2020, Online, China. pp.1302
Conference papers hal-03076696v1

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

Denis Morineau , Aicha Jani , Ramona Mhanna , Sujeet Dutta , Ronan Lefort
InterPore2019, May 2019, Valencia, Spain
Conference papers hal-02368460v1

Polymer Resonators for Thermodynamics Fatty Acids Changing State Detection

Lucas Garnier , Rigoberto Castro -Beltran , Arnaud Saint-Jalmes , Hervé Lhermite , Eric Gicquel
PIERS PhotonIcs & Electromagnetics Research Symposium, Jun 2019, Rome, Italy
Conference papers hal-01979422v1
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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
OPAL' 2018 - First International Conference on Optics, Photonics and Lasers proceeding, pp. 10-12,, May 2018, Barcelone, Spain
Conference papers hal-01645849v3

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
Journées de la Diffusion Neutronique 2017, May 2017, Carry Le Rouet, France
Conference papers hal-01576269v1

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

Denis Morineau , Ronan Lefort , Abdel Razzak Abdel Hamid , Ramona Mhanna , Sujeet Dutta
8th International Conference on Porous Media & Annual Meeting, May 2016, Cincinnati, United States
Conference papers hal-01576246v1

MICROPHASE SEPARATION OF BINARY LIQUIDS CONFINED IN CYLINDRICAL NANOPORES

Denis Morineau , Ronan Lefort , Abdel Razzak Abdel Hamid , Ramona Mhanna , Sujeet Dutta
6th WORKSHOP NIMS – UR1 – CNRS – Saint Gobain, Oct 2016, Fukuoka, Japan
Conference papers hal-01576249v1
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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
ASA - HITRAN 2016 Conference, Aug 2016, Reims, France
Conference papers hal-01370806v1

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

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

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
IIZC-IMMS 2010, 6th International Zeolite Conference & 7th International Mesostructures Materials, Jul 2010, Sorrento, Italy
Conference papers hal-00471560v1

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
Conference papers hal-00482011v1

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
Fundamentals and Adsorption, FOA10, May 2010, Awaji, Osaka, Japan
Conference papers hal-00471526v1

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
8 thInternational Symposium on the Characterisation of Porous Solids, 2009, Edinbourg, United Kingdom
Conference papers hal-00670851v1

Physical properties of liquid-crystal / porous silicon hybrid nanomaterials

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

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
Conference papers hal-00477760v1

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
Conference papers hal-00342640v1

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
Conference papers hal-00342645v1

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
Conference papers hal-00342643v1

Multiple Histogram Reweighting for the surface tension calculation

Aziz Ghoufi , Florent Goujon , Véronique Lachet , Patrice Malfreyt
Thermodynamics 2007, Sep 2007, Rueil-Malmaison, France
Conference papers hal-00342644v1

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
Conference papers hal-00342638v1

Calculation of the surface tension and its long range corrections

Aziz Ghoufi , Florent Goujon , Véronique Lachet , Patrice Malfreyt
Thermodynamics, Sep 2007, Rueil-Malmaison, France
Conference papers hal-00342637v1

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

Cyrille Ibergay ,