Scientific Papers


  1. Y. Ahmad, J.M. Andanson, P. Bonnet, N. Batisse, D. Claves, M. Dubois, A. Padua,
    Fluorination effect on the solubility of C60 in a bis(trifluoromethylsulfonyl)imide based ionic liquid,
    Coll. Surf. A (2022) 129140, DOI: 10.1016/j.colsurfa.2022.129140
  2. K. Goloviznina, L.F. Lepre, S. Sabelle, A.A.H. Pádua, M. Costa Gomes*,
    Enhancement of the solubility of organic dyes in aqueous ionic solvents doped with surfactants,
    J. Mol. Liquids 357 (2022) 118958, DOI: 10.1016/j.molliq.2022.118958
  3. F. Philippi, K. Goloviznina, Z. Gong, S. Gehrke, B. Kirchner, A.A.H. Padua, P.A. Hunt,
    Charge transfer and polarisability in ionic liquids: a case study,
    PCCP 24 (2022) 3144-3162, DOI: 10.1039/d1cp04592j


  1. S. Doblinger, D.S. Silvester, M. Costa Gomes,
    Functionalized Imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquids for Gas Sensors: Solubility of H2, O2 and SO2,
    Fluid Phase Equilibria 549 (2021) 113211. DOI: 10.1016/j.fluid.2021.113211
  2. E. Bakis, A. van den Bruinhorst, L. Pison, I. Palazzo, T. Chang, M. Kjellberg, C.C. Weber, M.C. Gomes, T. Welton,
    Mixing divalent ionic liquids: effects of charge and side-chains,
    Phys. Chem. Chem. Phys. 23 (2021) 4624–4635. DOI: 10.1039/D1CP00208B
  3. M. Simond, Y. Coulier, A.A.H. Padua, K. Ballerat-Busserolles, J.Y. Coxam,
    Excess Molar Enthalpies of Water + Primary Alkanolamines with a Common N−C−C−O Skeleton,
    J. Chem. Eng. Data 66 (2021) 4206–4214. DOI: 10.1021/acs.jced.1c00389
  4. J. Avila, F. Lepre, K. Goloviznina, L. Guazzelli, C.S. Pomelli, C. Chiappe, A.A.H. Padua, M. Costa Gomes,
    Improved carbon dioxide absorption in double-charged ionic liquids,
    PCCP 23 (2021) 23130-23140. DOI: 10.1039/D1CP02080C
  5. J.S. Freeman, K. Goloviznina, H. Li, M. Saunders, G.G. Warr, A.A.H. Pádua, R. Atkin,
    Ambient energy dispersion and long-term Stabilisation of large graphene sheets from graphite using a surface energy matched ionic liquid,
    J. Ionic Liquids (2021) DOI: 10.1016/j.jil.2021.100001
  6. S.P.K. Pathirannahalage, N. Meftahi, A. Elbourne, A.C.G. Weiss, C.F. McConville, A. Padua, D.A. Winkler, M. Costa Gomes, T. Greaves, T.C. Le, Q.A. Besford, A.J. Christofferson,
    A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations,
    J. Chem. Info. Model. 61 (2021) 4521-4536, DOI: 10.1021/acs.jcim.1c00794
  7. K. Goloviznina, Z. Gong, A.A.H. Padua,
    The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents,
    WIREs Comput. Mol. Sci. (2021) DOI: 10.1002/wcms.1572
  8. O.S. Hammond, G. Simon, M.F. Costa Gomes, A.A.H. Padua,
    Tuning the solvation of indigo in aqueous deep eutectics,
    J. Chem. Phys. 154 (2021) 224502, DOI: 10.1063/5.0051069
    AIP Scilight featured article.
  9. L.F. Lepre, S. Sabelle, F. Beaumard, Floriane; A. Detroyer, M.C. Frantz, A.A.H. Padua, M.F. Costa Gomes,
    Screening ionic solvents for enhancing the solubility of water-insoluble natural dyes,
    Ind. Eng. Chem. Res. (2021) DOI: 10.1021/acs.iecr.1c00785
  10. J. Ávila, L.F. Lepre, C.S. Santini, M. Tiano, S. Denis-Quanquin, K.C. Szeto, A.A.H. Padua, M. Costa Gomes,
    High-performance porous ionic liquids for low pressure CO2 capture,
    Angew. Chem. Int. Ed. 60 (2021) 12876-12882, DOI: 10.1002/anie.202100090
  11. J. Ávila, C. Červinka, P.Y. Dugas, A.A.H. Padua, M.F. Costa Gomes,
    Porous ionic liquids: structure, stability and gas absorption mechanisms,
    Adv. Mater. Interfaces 8 (2021) 2001982, DOI: 10.1002/admi.202001982
  12. Z. Gong, A.A.H. Padua,
    Effect of side chain modifications in imidazolium ionic liquids on the properties of the electrical double layer at a molybdenum disulfide electrode,
    J. Chem. Phys. 154 (2021) 084504, DOI: 10.1063/5.0040172
  13. K. Goloviznina, Z. Gong, M. Costa Gomes, A.A.H. Padua,
    Extension of the CL&P Polarizable Force Field to Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents,
    J. Chem. Theory. Comput 17 (2021) 1606-1617, DOI: 10.1021/acs.jctc.0c01002
    ChemRxiv (2020), DOI: 10.26434/chemrxiv.12999524
  14. M.E. Di Pietro, O.S. Hammond, A. van den Bruinhorst, A. Mannu, A.A.H. Padua, A. Mele, M.F. Costa Gomes,
    Connecting chloride solvation with hydration in deep eutectic systems,
    Phys. Chem. Chem. Phys. 23 (2021) 107-111, DOI: 10.1039/D0CP05843B
  15. R. Mom*, B. Muries, P. Benoit, J. Robert-Paganin, S. Réty, J.S. Venisse*, A.A.H. Padua, P. Label, D. Auguin*,
    Voltage-gating of aquaporins, a putative conserved safety mechanism during ionic stresses,
    FEBS Lett. 595 (2021) 41-57, DOI: 10.1002/1873-3468.13944


  1. A. Massaro, J. Ávila, K. Goloviznina I. Rivalta, C. Gerbaldi, M. Pavone, M.F. Costa Gomes, A.A.H. Padua,
    Sodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields,
    PCCP 22 (2020) 20114-20122, DOI: 10.1039/D0CP02760J
  2. V. Alizadeh, F. Malberg, A.A.H. Padua, B. Kirchner,
    Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics,
    J. Phys. Chem. B 124 (2020) 7433-7443, DOI: 10.1021/acs.jpcb.0c04844
  3. K. Bernardino, K. Goloviznina, A.A.H. Padua, M.C.C. Ribeiro,
    Ion Pair Free Energy Surface as a Probe of Ionic Liquid Structure,
    J. Chem. Phys. 152 (2020) 014103, DOI: 10.1063/1.5128693
  4. P.B. Sanchez, S. Tsubaki, A.A.H. Padua, Y. Wada,
    Kinetic analysis of microwave-enhanced cellulose dissolution in ionic solvents,
    PCCP 22 (2020) 1003-1010, DOI: 10.1039/C9CP06239D
  5. A.A.H. Padua, All-Atom Force Fields, in: Encyclpaedia of Ionic Liquids, S. Zhang (ed.), Springer, Singapore (2020), DOI: 10.1007/978-981-10-6739-6_61-1
  6. T. El Achkar, L. Moura, T. Moufawad, S. Ruellan, S. Panda, S. Longuemart, F.-X. Legrand, M. Costa Gomes, D. Landy, H. Greige-Gerges, S. Fourmentin,
    New generation of supramolecular mixtures: Characterization and solubilization studies,
    Int. J. Pharmaceutics 584 (2020) 119443. DOI: 10.1016/j.ijpharm.2020.119443
  7. J.E. Sosa, R. Santiago, D. Hospital-Benito, M. Costa Gomes, J.M.M. Araújo, A.B. Pereiro, J. Palomar,
    Process Evaluation of Fluorinated Ionic Liquids as F-Gas Absorbents,
    Environ. Sci. Technol. 54 (2020) 12784–12794. DOI: 10.1021/acs.est.0c05305
  8. L.F. Lepre, M. Costa Gomes, R.A. Ando,
    Probing the Reorganization of Ionic Liquids’ Structure Induced by CO2 Sorption,
    ChemPhysChem 21 (2020) 1230–1234. DOI: 10.1002/cphc.202000109


  1. L.F. Lepre, D. André, S. Denis-Quanquin, A. Gautier, A.A.H. Padua, M.F. Costa Gomes*,
    Ionic liquids can enable the recycling of fluorinated greenhouse gases,
    ACS Sus. Chem. Eng. 7 (2019) 16900-16906, DOI: 10.1021/acssuschemeng.9b04214
  2. K. Goloviznina, J.N. Canongia Lopes, M. Costa Gomes, A.A.H. Pádua*,
    A Transferable, Polarisable Force Field for Ionic Liquids,
    J. Chem. Theory Comput. 15 (2019) 5858−5871, DOI: 10.1021/acs.jctc.9b00689
    ChemRxiv (2019), DOI: 10.26434/chemrxiv.8845526
  3. X. Mao, P. Brown, C. Červinka, G. Hazell, H. Li, Y. Ren, D. Chen, R. Atkin, J. Eastoe, I. Grillo, A.A.H. Padua, M.F. Costa Gomes*, T.A. Hatton*,
    Self-assembled nanostructures in ionic liquids facilitate charge storage at electrified interfaces,
    Nature Materials (2019), DOI: 10.1038/s41563-019-0449-6
  4. L.F. Lepre, M. Costa Gomes, A.A.H. Pádua, R.A. Ando, M.C.C. Ribeiro*,
    On the Regular Behavior of a Binary Mixture of Ionic Liquids,
    J. Phys. Chem. B 123 (2019) 6579−6587, DOI: 10.1021/acs.jpcb.9b04724
  5. V. Alizadeh, D. Geller, F. Malberg, P.B. Sánchez, A.A.H. Pádua, B. Kirchner*,
    Strong microheterogeneity in novel deep eutectic solvents,
    ChemPhysChem 20 (2019) 1786-1792, DOI: 10.1002/cphc.201900307
  6. L.F. Lepre, L. Pison, I. Otero, A. Gautier, J. Devemy, P. Husson, A.A.H. Pádua, M. Costa Gomes*,
    Using hydrogenated and perfluorinated gases to probe the interactions and structure of fluorinated ionic liquids,
    PCCP 21 (2019) 8865-8873, DOI: 10.1039/c9cp00593e
  7. E. Bordes, B. Morcos, D. Bourgogne, J.M. Andanson, P.O. Bussiere, C.C. Santini, A. Benayad, M.F. Costa Gomes, A.A.H. Padua*,
    Dispersion and stabilisation of exfoliated graphene in ionic liquids,
    Front. Chem. – Green Sus. Chem. 7 (2019) 223, DOI: 10.3389/fchem.2019.00223
  8. M.E. Di Pietro, G. Colombo Dugoni, M. Ferro, A. Mannu, F. Castiglione, M. Costa Gomes, S. Fourmentin, A. Mele,
    Do Cyclodextrins Encapsulate Volatiles in Deep Eutectic Systems?
    ACS Sus. Chem. Eng. 7 (2019) 17397–17405. DOI: 10.1021/acssuschemeng.9b04526
  9. A.S.M.C. Rodrigues, A.M. Fernandes, J. Dévemy, M. Costa Gomes, L.M.N.B.F. Santos, Fluorination effect in the volatility of imidazolium-based ionic liquids,
    J. Mol. Liq. 282 (2019) 385–391. DOI: 10.1016/j.molliq.2019.03.024
  10. G.C. Dugoni, M.E. Di Pietro, M. Ferro, F. Castiglione, S. Ruellan, T. Moufawad, L. Moura, M.F. Costa Gomes, S. Fourmentin, A. Mele,
    Effect of Water on Deep Eutectic Solvent/β-Cyclodextrin Systems,
    ACS Sus. Chem. Eng. 7 (2019) 7277–7285. DOI: 10.1021/acssuschemeng.9b00315
  11. T. Moufawad, L. Moura, M. Ferreira, H. Bricout, S. Tilloy, E. Monflier, M. Costa Gomes, D. Landy, S. Fourmentin,
    First Evidence of Cyclodextrin Inclusion Complexes in a Deep Eutectic Solvent,
    ACS Sus. Chem. Eng. 7 (2019) 6345–6351. DOI: 10.1021/acssuschemeng.9b00044
  12. D.J. Yeadon, J. Jacquemin, N.V. Plechkova, M.C. Gomes, K.R. Seddon, D.J. Yeadon, J. Jacquemin, N.V. Plechkova, M.C. Gomes, K.R. Seddon,
    Using Thermodynamics to Assess the Molecular Interactions of Tetrabutylphosphonium Carboxylate–Water Mixtures,
    Aust. J. Chem. 72 (2019) 144–154. DOI: 10.1071/CH18481


  1. E. Bolimowska, F. Castiglione, J. Devemy, E. Rouault, A. Mele, A.A.H. Pádua, C.C. Santini*,
    Investigation of Li+ Cation Coordination and Transportation, by Molecular Modeling and NMR Studies, in a LiNTf2‑Doped Ionic Liquid–Vinylene Carbonate Mixture,
    J. Phys. Chem. B 122 (2018) 8560-8569, DOI 10.1021/acs.jpcb.8b05231
  2. M.F. Costa Gomes*, L. Pison, C. Cervinka, A.A.H. Pádua,
    Porous ionic liquids or liquid metal-organic frameworks?
    Angew. Chem. Int. Ed. 57 (2018) 11909-11912, DOI 10.1002/anie.201805495
  3. Z. Sun*, Y. Zhang, H. Yu, C. Yan, Y. Liu, S. Hong, H. Tao, A.W. Robertson, Z. Wang*, A.A.H. Pádua,
    New Solvent-Stabilized Few-Layer Black Phosphorus for Antibacterial Applications,
    Nanoscale 10 (2018) 12543-12553, DOI 10.1039/c8nr03513j
  4. P.B. Sánchez*, B. González, J. Salgado, A.A.H. Pádua, J. García,
    Cosolvent effect on physical properties of [C1C1Im][DMP] and some insights on cellulose dissolution,
    J. Mol. Liq. 265 (2018) 114-120, DOI 10.1016/j.molliq.2018.04.064
  5. J.M.P. França, M.J.V. Lourenço, S.M.S. Murshed, A.A.H. Pádua, C.A. Nieto de Castro*,
    Thermal Conductivity of Ionic Liquids and IoNanofluids and their Feasibility as Heat Transfer Fluids,
    Ind. Eng. Chem. Res. 57 (2018) 6516-6529, DOI 10.1021/acs.iecr.7b04770
  6. E. Bordes, L. Douce, E. Quitevis, A.A.H. Pádua*, M.F. Costa Gomes*,
    Ionic liquids at the surface of graphite: wettability and structure,
    J. Chem. Phys. 148 (2018) 193840, DOI 10.1063/1.5010604
    AIP Scilight featured article.
  7. M. Polaskova*, R. Cermak, Z. Polasek, S. Commereuc, V. Verney, M.F. Costa Gomes, A.A.H. Pádua,
    Influence of Ionic Liquids on the Morphology of Corn Flour/Polyester Mixtures,
    Starch 70 (2018) 1700233, DOI 10.1002/star.201700233
  8. E. Bordes, J. Szala-Bilnik, A.A.H. Pádua*,
    Exfoliation of graphene and fluorographene in molecular and ionic liquids, arXiv:1705.05616
    Faraday Disc. 206 (2018) 61-75, DOI 10.1039/C7FD00169J
  9. L.F. Lepre, L. Pison, L.J.A. Siqueira, R.A. Ando, M.F. Costa Gomes,
    Improvement of carbon dioxide absorption by mixing poly(ethylene glycol) dimethyl ether with ammonium-based ionic liquids,
    Separ. Purif. Technol. 196 (2018) 10–19. DOI: 10.1016/j.seppur.2017.07.010
  10. P.F. Cardoso, J.S.L.C. Fernandez, L.F. Lepre, R.A. Ando, M.F. Costa Gomes, L.J.A. Siqueira,
    Molecular dynamics simulations of polyethers and a quaternary ammonium ionic liquid as CO2 absorbers,
    J. Chem. Phys. 148 (2018) 134908. DOI: 10.1063/1.5019431


  1. E. Bordes, A.J.L. Costa, J. Szala-Bilnik, J.M. Andanson, J.M.S.S. Esperança, M.F. Costa Gomes, J.N. Canongia Lopes*, A.A.H. Pádua*,
    Polycyclic aromatic hydrocarbons as model solutes for carbon nanomaterials in ionic liquids,
    PCCP 19 (2017) 27694-27703, DOI 10.1039/C7CP04932C
  2. M. Costa Gomes*, L. Pison, A.A.H. Pádua,
    Experimental study of the interactions of fullerene with ionic liquids,
    ACS Symp. Ser. 1250 (2017) 273-281, DOI 10.1021/bk-2017-1250.ch012
  3. P.B. Sánchez, J. García, A.A.H. Pádua*,
    Structural effects on dynamic and energetic properties of mixtures of ionic liquids and water,
    J. Mol. Liq. 242 (2017) 204-212, DOI 10.1016/j.molliq.2017.06.109
  4. J. França, C.A. Nieto de Castro, A.A.H. Pádua*,
    Molecular interactions and thermal transport in ionic liquids with carbon nanomaterials,
    PCCP 19 (2017) 17075-17087, DOI: 10.1039/C7CP01952A
  5. A.A.H. Pádua,
    Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids, arXiv:1703.01540
    J. Chem. Phys. 146 (2017) 204501, DOI: 10.1063/1.4983687
  6. L. Lepre, J. Szala-Bilnik, L. Pison, M. Traikia, A.A.H. Pádua, R. Ando, M.F. Costa Gomes*,
    Can the tricyanomethanide anion improve CO2 absorption by acetate-based ionic liquids?
    PCCP 19 (2017) 12431-12440, DOI: 10.1039/C7CP01559C
  7. A. Korotkevich, D.S. Firaha*, A.A.H. Pádua, B. Kirchner*,
    Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent,
    Fluid Phase Eq. 448 (2017), 59-68, DOI: 10.1016/j.fluid.2017.03.024
  8. V. Sresht, A. Govind Rajan, E. Bordes, M.S. Strano, A.A.H. Pádua*, D. Blankschtein*,
    Quantitative modeling of MoS2-solvent interfaces: Predicting contact angles and exfoliation performance using molecular dynamics,
    J. Phys. Chem. C 121 (2017) 9022-9031, DOI: 10.1021/acs.jpcc.7b00484
  9. P.B. Sanchez, M. Traikia, A. Dequidt, A.A.H. Pádua*, J. Garcia,
    Molecular understanding of pyridinium ionic liquids as absorbents with water as refrigerant for use in heat pumps,
    AIChE J. 63 (2017) 3523-3531, DOI: 10.1002/aic.15690
  10. D. Almantariotis, A.S. Pensado, H.Q.N. Gunaratne, C. Hardacre, A.A.H. Pádua, J.Y. Coxam, M.F. Costa Gomes*,
    Influence of fluorination on the solubilities of carbon dioxide, ethane and nitrogen in 1-n-fluoro-alkyl-3-methylimidazolium bis(n-fluoroalkylsulfonyl)amide ionic liquids,
    J. Phys. Chem. B 121 (2017) 426-436, DOI: 10.1021/acs.jpcb.6b10301
  11. I. Otero, L.F. Lepre, A. Dequidt, P. Husson, M.F. Costa Gomes,
    How Does the Addition of a Third Ion Affect the Molecular Interactions and the Thermodynamic Properties of Acetate-Based Ionic Liquids?
    J. Phys. Chem. B 121 (2017) 9725–9736. DOI: 10.1021/acs.jpcb.7b06452
  12. L. Moura, T. Moufawad, M. Ferreira, H. Bricout, S. Tilloy, E. Monflier, M.F. Costa Gomes, D. Landy, S. Fourmentin,
    Deep eutectic solvents as green absorbents of volatile organic pollutants,
    Env. Chem. Lett. 15 (2017) 747–753. DOI: 10.1007/s10311-017-0654-y