Publications

2026

Enhancing the CO2 separation performance of MOFs-based Membranes: From Strategic Modifications to Computational Insights, L. Xiaohui, Z. Zixuan, H. Zhu, W. Tao, Z. Li, B. Li, A. Ghoufi, Small Methods, 10, 4, 2026.
Molecular driven extreme surface tension of water in carbon nanotubes, C. Meng, H. Zhu, A. Ghoufi, Physics of fluids, 38, 042007 (2026).
Surface tension enhancement in nanoconfined water: The role of confinement and excluded volume effects, G.E. Makaya, A. Ghoufi, Phys. Rev. E, 113, 015501.
Tannic acid-assisted MoS2/sodium alginate loose composite membranes via interfacial polymerization and self-crosslinking for dye/salt separation, Chunchun Meng, Aziz Ghoufi, Zihan Xu, Xinwu Li, Xinyu Zeng , Haochen Zhu J. Membr. Science, 2026, 753, pp.125629.

2025

Modeling Surface and Line Tensions of Nanoconfined Water using a Single Atomistic Simulation, G.-E. Makaya, A. Kanaan, L. Tauv, M. Arribard, A. Ghoufi, Journal of Chemical Chysics, under press, 2025.
Surface tension enhancement in nanoconfined water: The role of confinement and excluded volume effects, G.-E. Makaya, A. Ghoufi, Phys. Rev. E, under press, 2025.
From Molecular Simulations to Experimental Validation of Gas Permeance in Zeolite Membranes, M. Kuznetsova, C. Castel, L. Cesari, A. Ghoufi, M. Badawi, E. Favre, J. Phys. Chem. C, under press, 2025.
Machine learning-driven mass transfer modeling and inverse design for nanofiltration membranes, M. Cheuncheun, H. Zhu, A. Ghoufi, Desalination, 616, 1, 119338, 2025.
Atomistic computing of the solid–fluid surface free energy and tension, Nat. Rev. Phys., A. Ghoufi, 7, 473–486 , 2025
Deciphering the role of water in ethanol uptake within PIM-1 membranes, M. Mahmud, B. van der Bruggen, A. Ghoufi, A. Szymczyk, Journal of Membrane Science, 733, 124314, 2025
Temperature-Driven Behavior of Surface Tension in Liquids under Closed Nano-Confinement, A. Ghoufi, J. Phys. Chem. B, 129, 11, 3094–3102, 2025
Temperature dependence of the isochoric surface tension of a narrowly confined ionic liquid, A. Ghoufi, J. Mol. Liq, 121, 128856, 2025
Surface tension gradient-driven transport of water/ethanol interface confined in a carbon nanotube, I. Essafri, F. Artzner, A. Ghoufi, Int. J. of Heat and Mass Transfer, 236, 126317, 2025

Some examples of publications

Surface tension & Nano-confinement

Surface tension gradient-driven transport of water/ethanol interface confined in a carbon nanotube, I. Essafri, F. Artzner, A. Ghoufi, Int. J. of Heat and Mass Transfer, 236, 126317, 2024
Nanoscale Surface Tension, Adsorption Isotherms and Separation of Water-Ethanol Mixtures Confined between Graphene-Based Slit Pores, I. Essafri, F. Artzner, A. Ghoufi, J. Phys. Chem. C, 128, 16208, 2024.
Surface free energy calculation of the solid-fluid interfaces from molecular simulation, A. Ghoufi, AIP advances, 14, 044116, 2024.
Importance of the electrostatic correlations in surface tension of hydrated reline deep eutectic solvent from combined experiments and molecular dynamics simulations, JB Cuvellier, JM Andanson, ..., A. Ghoufi, J. Phys. Chem. B, 128, 4008, 2024.

Adsorption in porous materials

Metal-organic-frameworj transparency to water interactions for enhanced CO2 adsorption, A. Ghoufi, Phys. Rev. Mater., 7, 126001, 2024.
Water adsorption within PIM-1 polymer and CAU-23 MOF material from osmotic molecular dynamics simulations, S. Hoellard, A. Kanaan, A. Ghoufi, MRS advances, 2024. (https://doi.org/10.1557/s43580-024-01014-9)
Cutting-edge molecular modelling to unveil new microscopic insights into the guest-controlled flexibility of metal-organi frameworks, HL Zhao, C. Pelgrin-Morvan, G. Maurin, A. Ghoufi, Chemical Science, 13, 14336, 2022.
Effective separation of hexane isomers in the Zr-MIL-140B Metal-Organic Framework assisted by applying mechanical pressure, HL Zhao, G. Maurin, A. Ghoufi, J. Phys. Chem. C, 126, 2905, 2022.

Desalination and fluid transport in through polymer

Multiscle modelling of transport in polymer-based reverse-osmosis/nanofiltration membranes: present and future, HC Zhu, A. Szymczyk, A. Ghoufi, Discover Nano, 19, 91, 2024.
Molecular dynamics simulation study of organic solvents confined in PIM-1 and P84 polyimide membranes, ML. Ouinten, A. Szymczyck, A. Ghoufi, J. Phys. Chem. B, 127, 1237, 2024.
Computational assessment of water desalination performance of multi-walled carbon nanotubes, A. Ghoufi, A. Szymczzyk, Adv. The. and Sim., 3, 1900254, 2021.

Physics of liquids

Effect of the alkyl chain length on the non-ideality and the microstructure of alcohol binary mixture, I. Essafri, A. Ghoufi, Chem. Phys. Letters, 775, 138654, 2021.
Molecular origin of the prepeak in the structure factor of alcohols, A. Ghoufi, J. Phys. Chem. B, 124, 11501, 2020.
Microstructure of nonideal methanol binary liquid mixtures, I. Essafri, A. Ghoufi, Phys. Rev. E, 99, 062607, 2019.

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Tannic acid-assisted MoS2/sodium alginate loose composite membranes via interfacial polymerization and self-crosslinking for dye/salt separation, Chunchun Meng, Aziz Ghoufi, Zihan Xu, Xinwu Li, Xinyu Zeng , Haochen Zhu J. Membr. Science, 2026, 753, pp.125629.