Scientific Papers

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2017

  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*, Agílio 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. E. Bordes, J. Szala-Bilnik, A.A.H. Pádua*,
    Exfoliation of graphene and fluorographene in molecular and ionic liquids, arXiv:1705.05616
    Faraday Disc. (2017) DOI 10.1039/C7FD00169J
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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

2016

  1. A. Govind Rajan, V. Sresht, A.A.H. Pádua, M.S. Strano, D. Blankschtein*,
    Dominance of dispersion interactions and entropy over electrostatics in determining the wettability and friction of two-dimensional MoS2 surfaces,
    ACS Nano 10 (2016) 9145-9155, DOI: 10.1021/acsnano.6b04276
  2. J. Szala-Bilnik, M.F. Costa Gomes, A.A.H. Pádua*,
    Solvation of C60 fullerene and C60F48 fluorinated fullerene in molecular and ionic liquids,
    J. Phys. Chem. C 120 (2016) 19396–19408, DOI: 10.1021/acs.jpcc.6b05140
  3. L.F. Lepre, J. Szala-Bilnik, M. Traikia, A.A.H. Pádua, R.A. Ando, M.F. Costa Gomes*,
    Tailoring the properties of acetate-based ionic liquids using the tricyanomethanide anion,
    Phys. Chem. Chem. Phys. 18 (2016) 23285-23295, DOI: 10.1039/C6CP04651G
  4. A. Podgoršek, J, Jacquemin*, A.A.H. Pádua, M.F. Costa Gomes*,
    Mixing Enthalpy for Binary Mixtures Containing Ionic Liquids,
    Chem. Rev. 116 (2016) 6075-6106, DOI: 10.1021/acs.chemrev.5b00379
  5. C. Červinka*, A.A.H. Pádua, M. Fulem,
    Thermodynamic properties of selected homologous series of ionic liquids calculated using molecular dynamics,
    J. Chem. Phys. 120 (2016) 2362-2371, DOI: 10.1021/acs.jpcb.5b11070
  6. A. Dequidt*, J. Devémy, A.A.H. Pádua,
    Thermalised Drude oscillators with the LAMMPS simulation software,
    J. Chem. Info. Model. 56 (2016) 260-268, DOI: 10.1021/acs.jcim.5b00612
  7. K. Shimizu*, M. Tariq, A.A. Freitas, A.A.H. Pádua, J.N. Canongia Lopes*,
    Self-Organisation in ionic liquids: From bulk to interfaces and films,
    J. Braz. Chem. Soc. 27 (2016) 349-362, DOI: 10.5935/0103-5053.20150274

2015

  1. V. Sresht, A.A.H. Pádua*, D. Blankschtein*,
    Liquid-Phase Exfoliation of Phosphorene: Design Rules from Molecular Dynamics Simulations,
    ACS Nano 9 (2015) 8255-8268, DOI: 10.1021/acsnano.5b02683
  2. L. Pison, V. Bernales, P. Fuentealba, A.A.H. Pádua, M.F. Costa Gomes*,
    Isobutane as a probe of the structure of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids,
    J. Chem. Thermodyn. 89 (2015) 98-103, DOI: 10.1016/j.jct.2015.04.026
  3. J.M. Andanson, A.A.H. Pádua, M.F. Costa Gomes*,
    Thermodynamics of Cellulose Dissolution in an Imidazolium Acetate Ionic Liquid,
    Chem. Commun. 51 (2015) 4485-4487, DOI: 10.1039/C4CC10249E
  4. B. Kirchner*, O. Hollóczki, J.N. Canongia Lopes, A.A.H. Pádua,
    Multiresolution calculation of ionic liquids,
    WIREs Comput. Mol. Sci. 5 (2015) 202-214, DOI: 10.1002/wcms.1212

2014

  1. S. Velioglu, X. Yao, J. Devémy, M.G. Ahunbay, S.B. Tantekin-Ersolmaz, A. Dequidt, M.F. Costa Gomes, A.A.H. Pádua*,
    Solvation of a cellulose microfibril in imidazolium acetate ionic liquids: Effect of a cosolvent,
    J. Phys. Chem. B 118 (2014) 14860-14869, DOI: 10.1021/jp508113a
  2. M.C.C. Ribeiro*, A.A.H. Pádua, M.F. Costa Gomes,
    Glass transition of ionic liquids under high pressure,
    J. Chem. Phys. 140 (2014) 244514, DOI: 10.1063/1.4885361
  3. M.R. Currás, P. Husson*, A.A.H. Pádua, M.F. Costa Gomes, J. García*,
    High-pressure densities of 2,2,2-trifluoroethanol + ionic liquid mixtures useful for possible applications in absorption cycles,
    Ind. Eng. Chem. Res. 53 (2014) 10791-10802, DOI: 10.1021/ie5008568
  4. J.M. França, F.R. Pimentel, S.C. Vieira, M.J. Lourenço, F.J.V. Santos, C.A. Nieto de Castro*, A.A.H. Pádua,
    Thermophysical Properties of Ionic Liquid Dicyanamide (DCA) Nanosystems,
    J. Chem. Thermodyn. 79 (2014) 248-257, DOI: 10.1016/j.jct.2014.05.008
  5. M.R. Simond, K. Ballerat-Busserolles, J.Y. Coxam, A.A.H. Pádua*,
    Interactions of Alkanolamines with Water: Excess Enthalpies and Hydrogen Bonding,
    J. Chem. Theory Comput. (2014) 2471-2478, DOI: 10.1021/ct5002158
  6. A.S. Pensado*, Friedrich Malberg, M.F. Costa Gomes, A.A.H. Pádua*, J. Fernández, B. Kirchner*,
    Interactions and structure of ionic liquids on graphene and carbon nanotubes surfaces,
    RSC Adv. 4 (2014) 18017–18024, DOI: 10.1039/C4RA02059F
  7. M.C.C. Ribeiro*, A.A.H. Pádua, M.F. Costa Gomes,
    Equations of states for an ionic liquid under high pressure: a molecular dynamics simulation study,
    J. Chem. Thermodyn. 74 (2014) 39–42, DOI: 10.1016/j.jct.2014.03.028
  8. A.A.H. Pádua,
    Molecular Thermodynamics: Understanding the Interactions and Properties of Ionic Liquids,
    Actualité Chimique 382-383 (2014) 63–70.
  9. X. Paredes, J. Fernández; A.A.H. Pádua, P. Malfreyt*, F. Malberg, B. Kirchner, A.S. Pensado*,
    Bulk and Liquid–Vapor Interface of Pyrrolidinium-Based Ionic Liquids: a Molecular Simulation Study,
    J. Phys. Chem. B 118 (2014) 731–742, DOI: 10.1021/jp406651f
  10. J.M. Andanson, E. Bordes, J. Devémy, F. Leroux, A.A.H. Pádua, M.F. Costa Gomes*,
    Understanding the Role of Co-solvents in the Dissolution of Cellulose in Ionic Liquids,
    Green Chem. 16 (2014) 2528–2538, DOI: 10.1039/C3GC42244E

2013

  1. A. Kauling, G. Ebeling, J. Morais, A.A.H. Pádua, T. Grehl, H.H. Brongersma, J. Dupont*,
    The surface composition/organization of ionic liquids with Au nanoparticles revealed by high sensitivity Low Energy Ion Scattering,
    Langmuir 29 (2013) 14301–14306, DOI: 10.1021/la403388b
  2. A.C.F. Mendonça, Y.D. Fomin, P. Malfreyt, A.A.H. Pádua*,
    Novel ionic lubricants for amorphous carbon surfaces: molecular modeling of the structure and friction,
    Soft Matter 9 (2013) 10606-10616, DOI: 10.1039/C3SM51689J
  3. F. Liu, M. Audemar, K. Vigier, D. Cartigny, J.M. Clacens, A.A.H. Pádua, M.F. Costa Gomes, F. De Campo, F. Jérôme*,
    Selectivity enhancement in the aqueous acid-catalyzed conversion of glucose to 5-hydroxymethylfurfural induced by choline chloride,
    Green Chem. 15 (2013) 3205-3213, DOI: 10.1039/C3GC41495G
  4. L. Moura, M. Mishra, V. Bernales, P. Fuentealba, A.A.H. Pádua, C.C. Santini, M.F. Costa Gomes*,
    Effect of unsaturation on the absorption of ethane and ethylene in imidazolium-based ionic liquids,
    J. Phys. Chem. B 117 (2013) 7416-7425, DOI: 10.1021/jp403074z
  5. L. Pison, M.F. Costa Gomes, A.A.H. Pádua, D. Andrault, S. Norman, C. Hardacre, M.C.C. Ribeiro*,
    Pressure effect on vibrational frequency and dephasing of 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquids,
    J. Chem. Phys. 139 (2013) 054510, DOI: 10.1063/1.4817403
  6. S. Stevanovic, A. Podgoršek, L. Moura, C.C. Santini, A.A.H. Pádua, M.F. Costa Gomes*,
    Adsorption of carbon dioxide by ionic liquids with carboxylate anions,
    Int. J. Greenhouse Gas Control 17 (2013) 78–88, DOI: 10.1016/j.ijggc.2013.04.017
  7. A.C.F. Mendonça, A.A.H. Pádua, P. Malfreyt*,
    Non-equilibrium molecular simulations of new ionic lubricants at metallic surfaces: prediction of the friction,
    J. Chem. Theory Comput. 9 (2013) 1600–1610, DOI: 10.1021/ct3008827
  8. A. Podgoršek, A.S. Pensado, C.C. Santini, M.F. Costa Gomes, A.A.H. Pádua*,
    Interaction energies of ionic liquids with metallic nanoparticles: solvation and stabilization effects,
    J. Phys. Chem. C 117 (2013) 3537–3547. DOI: 10.1021/jp309064u
  9. M. Polaškova, R. Cernak, V. Verney* , P. Ponizil, S. Commereuc, M.F. Costa Gomes, A.A.H. Pádua, P. Mokrejs, M. Machovsky,
    Preparation of microfibers from wood/ionic liquid solutions,
    Carbohyd. Pol. 92 (2013) 214–217. DOI: 10.1016/j.carbpol.2012.08.089

2012

  1. S. Stevanovic, A. Podgoršek, A.A.H. Pádua, M.F. Costa Gomes*,
    Effect of water on the carbon dioxide absorption by 1-alkyl-3-methylimidazolium acetate ionic liquids,
    J. Phys. Chem. B 116 (2012) 14416–14425, DOI: 10.1021/jp3100377
  2. X. Paredes, J. Fernandez, A.A.H. Pádua, P. Malfreyt*, F. Malberg, B. Kirchner, A. Pensado*,
    Using molecular simulation to understand the structure of [C2C1im]+ – alkylsulfate ionic liquids: bulk and liquid-vapor interfaces,
    J. Phys. Chem. B 116 (2012) 14159–14170, DOI: 10.1021/jp309532t
  3. M. Simond, K. Ballerat-Busserolles, J.Y. Coxam, A.A.H. Pádua*,
    Molecular simulation of alkanolamines using an extendable force field,
    ChemPhysChem 13 (2012) 3866–3874, DOI: 10.1002/cphc.201200508
  4. G. Salas, P.S. Campbell, C.C. Santini*, K. Philippot, M.F. Costa Gomes, A.A.H. Pádua,
    Ligand effect on the catalytic activity of ruthenium nanoparticles in ionic liquids,
    Dalton Trans. 41 (2012) 13919–13926. DOI: 10.1039/C2DT31644G
  5. A.C.F. Mendonça, P. Malfreyt, A.A.H. Pádua*,
    Interactions and ordering of ionic liquids at a metal surface,
    J. Chem. Theory Comput. 8 (2012) 3348–3355. DOI: 10.1021/ct300452u
  6. D. Almantariotis, S. Stevanovic, O. Fandiño, A.S. Pensado, A.A.H Pádua, J.Y. Coxam, M.F. Costa Gomes*,
    Absorption of carbon dioxide, nitrous oxide, ethane and nitrogen by 1-alkyl-3-methylimidazolium (CnmIm, n=2,4,6) tris(pentafluoroethyl)trifluorophosphate ionic liquids (eFAP),
    J. Phys. Chem. B 116 (2012) 7728–7738. DOI: 10.1021/jp304501p
  7. A.C.F. Mendonça, N. Dörr, A.A.H. Pádua*,
    Predicting thermophysical properties of ionic liquids as a function of temperature and pressure,
    J. Eng. Tribol. 226 (2012) 965–976. DOI: 10.1177/1350650112444215
  8. A. Podgoršek*, M. Macchiagodena, F. Ramondo, M.F. Costa Gomes, A.A.H. Pádua*,
    Glycine in 1-butyl-3-methylimidazolium acetate and trifluoroacetate ionic liquids: Effect of fluorination and hydrogen bonding,
    ChemPhysChem 13 (2012) 1753–1763. DOI: 10.1002/cphc.201100779
  9. J.N. Canongia Lopes, A.A.H. Pádua,
    CL&P: A generic and systematic force field for ionic liquids modeling,
    Theor. Chem. Accounts 131 (2012) 1129. DOI: 10.1007/s00214-012-1129-7
  10. K. Shimizu, A.S. Pensado, P. Malfreyt, A.A.H. Pádua, J.N. Canongia Lopes,
    2D or not 2D: Structural and charge ordering at the solid-liquid interface of the 1-(2-hydroxyethyl)-3-methylimidazolium tetrafluoroborate ionic liquid,
    Faraday Discussions 154 (2012) 155–169. DOI: 10.1039/c1fd00043h
  11. M.F. Costa Gomes, L. Pison, A.S. Pensado, A.A.H. Pádua,
    Using ethane and butane as probes to the molecular structure of 1-alkyl-3-methylimidazolium bis(trifluoromethyl)sulfonylimide ionic liquids,
    Faraday Discussions 154 (2012) 41–52. DOI: 10.1039/c1fd00074h

2011

  1. A. Podgoršek, G. Salas, P.S. Campbell, C.C. Santini*, A.A.H. Pádua, M.F. Costa Gomes*, B. Fenet, Y. Chauvin,
    Influence of ionic association, transport properties and solvation on the catalytic hydrogenation of 1,3-cyclohexadiene in ionic liquids,
    J. Phys. Chem. B 115 (2011) 12150–12159. DOI: 10.1021/jp206619c
  2. A.S. Pensado, A.A.H. Pádua*,
    Interactions and stabilization of metallic nanoparticles in ionic liquids,
    Angew. Chem. Int. Ed. 50 (2011) 8683–8687. DOI: 10.1002/anie.201103096
  3. M. Toivola, T. Kurtén, I.K. Ortega, M. Sundberg, V. Loukonen, A. Pádua, H. Vehkamaki,
    Quantum chemical studies on peroxodisulfuric acid-sulfuric acid-water clusters,
    Comp. Theor. Chem. 967 (2011) 219–225. DOI: 10.1016/j.comptc.2011.04.023
  4. G. Salas, A. Podgoršek, P.S. Campbell, C.C. Santini*, A.A.H. Pádua, M.F. Costa Gomes*, K. Philippot, B. Chaudret, M. Turmine,
    Ruthenium nanoparticles in ionic liquids: structural and stability effects of polar solutes,
    Phys. Chem. Chem. Phys. 13 (2011) 13527–13536. DOI: 10.1039/c1cp20623k
  5. A.S. Pensado, M.F. Costa Gomes, J.N. Canongia Lopes, P. Malfreyt*, A.A.H. Pádua*,
    Effect of alkyl chain length and hydroxy group fonctionalization on the surface properties of imidazolium ionic liquids,
    Phys. Chem. Chem. Phys. 13 (2011) 13518–13526. DOI: 10.1039/c1cp20563c
  6. M. Tariq, A. Podgoršek, J. Fergusson, L.P.N. Rebelo, M.F. Costa Gomes*, A.A.H. Pádua, J.N. Canongia Lopes*,
    Characteristics of aggregation in aqueous solutions of dialkylpyrrolidinium bromides,
    J. Colloid Interf. Sci. 360 (2011) 606–616. DOI: 10.1016/j.jcis.2011.04.083
  7. J.N. Canongia Lopes*, M.F. Costa Gomes, P. Husson*, A.A.H. Pádua, L.P.N. Rebelo, S. Sarraute, M. Tariq,
    Polarity, viscosity and ionic conductivity of liquid mixtures containing [C4C1im][Ntf2] and a molecular component,
    J. Phys. Chem. B 115 (2011) 6088–6099. DOI: 10.1021/jp2012254
  8. E.R. López, A.S. Pensado, M.J.O. Comuñas, A.A.H. Pádua, J. Fernández*, K.R. Harris,
    Density scaling of the transport properties of molecular and ionic liquids,
    J. Chem. Phys. 134 (2011) 144507. DOI: 10.1063/1.3575184
  9. A.S. Pensado, A.A.H. Pádua, M. Costa Gomes*,
    Influence of ester functional groups on the liquid-phase structure and solvation properties of imidazolium-based ionic liquids,
    J. Phys. Chem. B 115 (2011) 3942–3948. DOI: 10.1021/jp1108174

2010

  1. K. Shimizu*, A.A.H. Pádua, J.N. Canongia Lopes*,
    Nanostructure of trialkylmethylammonium bistriflamide ionic liquids studied by molecular dynamics,
    J. Phys. Chem. B 114 (2010) 15635–15641. DOI: 10.1021/jp108420x
  2. M.R. Currás, M.F. Costa Gomes, P. Husson*, A.A.H. Pádua, J. Garcia*,
    Calorimetric and volumetric study on binary mixtures 2,2,2-trifluoroethanol + (1-butyl-3-methylimidazolium tetrafluotroborate or 1-ethyl-3-methylimidazolium tetrafluoroborate),
    J. Chem. Eng. Data 55 (2010) 5504–5512, DOI: 10.1021/je100693c
  3. Y. Umebayashi*, H. Hamano, T. Yamaguchi, S. Tsuzuki, J.N. Canongia Lopes, A.A.H. Pádua, Y. Kameda, S. Kohara, K. Fujii, S.I. Ishiguro,
    Dependence of the conformational isomerism in 1-n-butyl-3-methylimidazolium ionic liquids on the nature of the halide anion,
    J. Phys. Chem. B 114 (2010) 11715–11724, DOI: 10.1021/jp1044755
  4. P.S. Campbell, A. Podgoršek, C.C. Santini*, A.A.H. Pádua, M.F. Costa Gomes*, Y. Chauvin, T. Gutel, B. Fenet,
    How do physical-chemical parameters influence the catalytic hydrogenation of 1,3-cyclohexadiene in ionic liquids?
    J. Phys. Chem. B 114 (2010) 8156–8165, DOI: 10.1021/jp102941n
  5. P.S. Campbell, C.C. Santini*, D. Bouchu, B. Fenet, K. Philippot, B. Chaudret, A.A.H. Pádua, Y. Chauvin,
    A novel stabilisation model for ruthenium nanoparticles in imidazolium ionic liquids: in situ spectroscopic and labelling evidence,
    Phys. Chem. Chem. Phys. 12 (2010) 4217–4223, DOI: 10.1039/b925329g
  6. D. Almantariotis, T. Gefflaut, A.A.H. Pádua, J.-Y. Coxam, M.F. Costa Gomes,
    Effect of fluorination and length of the alkyl side-chain on the solubility of carbon dioxide in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids
    J. Phys. Chem. B 114 (2010) 3608–3617, DOI: 10.1021/jp912176n
  7. K. Shimizu, D. Almantariotis, M.F. Costa Gomes, A.A.H. Pádua, J.N. Canongia Lopes,
    Molecular Force Field for Ionic Liquids V: hydroxyethylimidazolium, dimethoxy-2-methylimidazolium and fluoroalkylimidazolium cations; bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide and fluoroalkylfluorophosphate anions
    J. Phys. Chem. B 114 (2010) 3592–3600, DOI: 10.1021/jp9120468
  8. V. Loukonen, T. Kurtén, I.K. Ortega, H. Vehkamäki, A.A.H. Pádua, K. Sellegri, M. Kulmala,
    Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water — a computational study,
    Atmos. Chem. Phys. 10 (2010) 4961–4974, DOI: 10.5194/acp-10-4961-2010
  9. K. Shimizu, M.F. Costa Gomes, A.A.H. Pádua, L.P.N. Rebelo, J.N. Canongia Lopes,
    Three commentaries on the nano-segregated structure of ionic liquids,
    J. Mol. Struct. THEOCHEM 946 (2010) 70–76, DOI: 10.1016/j.theochem.2009.11.034

2009

  1. A.S. Pensado, P. Malfreyt, A.A.H. Pádua,
    Molecular dynamic simulations of the liquid surface of the ionic liquid 1-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide: Structure and surface tension,
    J. Phys. Chem. B 113 (2009) 14708–14718, DOI: 10.1021/jp905585e
  2. M. Blesic, M. Swadzba-Kwasny, T. Belhocine, H.Q. Nimal Gunaratne, J.N. Canongia Lopes, M.F. Costa Gomes, A.A.H. Pádua, K.R. Seddon, L.P.N. Rebelo,
    1-Alkyl-3-methylimidazolium alkanesulfonate ionic liquids, [CnH2n+1mim][CkH2k+1SO3]: synthesis and physic- ochemical properties,
    Phys. Chem. Chem. Phys. 11 (2009) 8939–8948, DOI: 10.1039/B910177M
  3. S Sarraute, M.F. Costa Gomes, A.A.H. Pádua,
    Diffusion coefficients of 1-alkyl-3-methylimidazolium ionic liquids in water, methanol, and acetonitrile at infinite dilution,
    J. Chem. Eng. Data 54 (2009) 2389–2394, DOI: 10.1021/je800817b
  4. K. Shimizu, J.N. Canongia Lopes, M.F. Costa Gomes, A.A.H. Pádua,
    On the role of the dipole moments of aromatic compounds in the solvation by ionic liquids,
    J. Phys. Chem. B 113 (2009) 9894–9900, DOI: 10.1021/jp903556q
  5. T. Kõddermann, K. Fumino, R. Ludwig, J.N. Canongia Lopes, A.A.H. Pádua,
    What far-infrared spectra can contribute to the development of force fields used in molecular dynamics simulations,
    ChemPhysChem 10 (2009) 1181–1186, DOI: 10.1002/cphc.200900144
  6. M.F. Costa Gomes, J.N. Canongia Lopes, A.A.H. Pádua,
    Thermodynamics and micro heterogeneity of ionic liquids,
    ch. 5 in Ionic liquids, B. Kirchner ed., Springer,
    Top. Curr. Chem. 290 (2009) 161–183, DOI: 10.1007/128_2009_2
  7. M. Blesic, J.N. Canongia Lopes, A.A.H. Pádua, K. Shimizu, M.F. Costa Gomes, L.P.N. Rebelo,
    Phase equilibria in ionic liquid-aromatic compound mixtures, including benzene fluorination effects,
    J. Phys. Chem. B 113 (2009) 7631-7636, DOI: 10.1021/jp902178g
  8. T. Gutel, C.C. Santini, K. Philippot, A. Padua, K. Pelzer, B. Chaudret, Y. Chauvin, J.M. Basset,
    Organized 3D-alkyl imidazolium ionic liquids could be used to control the size of in situ generated ruthenium nanoparticles?
    J. Mater. Chem. 19 (2009) 3624–3631, DOI: 10.1039/b821659b
  9. Y. Umebayashi, T. Mitsugi, K. Fujii, S. Seki, K. Chiba, H. Yamamoto, J.N. Canongia Lopes, A.A.H. Pádua, M. Takeuchi, R. Kanzaki, S.I. Ishiguro,
    Raman spectroscopic study, DFT calculations and MD simulations on the conformational isomerism of N-alkyl- N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic liquids,
    J. Phys. Chem. B 113 (2009) 4338–4346, DOI: 10.1021/jp9009146
  10. T. Gutel, C.C. Santini, A.A.H. Pádua, B. Fenet, Y. Chauvin, J.N. Canongia Lopes, M.F. Costa Gomes, A. Pensado,
    Interaction between the π-system of toluene and the imidazolium ring of ionic liquids: a combined NMR and molecular simulatipn study,
    J. Phys. Chem. B 113 (2009) 170–177, DOI: 10.1021/jp805573t

2008

  1. L. Pison, J.N. Canongia Lopes, L.P.N. Rebelo, A.A.H. Pádua, M.F. Costa Gomes,
    Interactions of fluorinated gases with ionic liquids: solubility of CF4, C2F6, and C3F8 in trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl)amide,
    J. Phys. Chem. B 112 (2008) 12394–12400, DOI: 10.1021/jp8051714
  2. J.N. Canongia Lopes, K. Shimizu, A.A.H. Pádua, Y. Umebayashi, S. Fukuda, K. Fujii, S.I. Ishiguro,
    Potential energy landscape of bis(fluorosulfonyl)amide,
    J. Phys. Chem. B 112 (2008) 9449–9455, DOI: 10.1021/jp803309c
  3. J. Jacquemin, M.F. Costa Gomes, P. Husson, V. Majer, A.A.H. Pádua,
    Thermophysical properties, low pressure solubilities and thermodynamics of solvation of carbon dioxide and hydrogen in two ionic liquids based on the alkylsulfate anion,
    Green Chem. 10 (2008) 944–950, DOI: 10.1039/b802761g
  4. A. Podgoršek, J. Iskra, S. Stavber, A.A.H. Pádua, M.F. Costa Gomes,
    Solvation of halogens in fluorous phases. Experimental and simulation data for F2, Cl2 and Br2 in several fluorinated liquids,
    J. Phys. Chem. B 112 (2008) 6653–6664, DOI: 10.1021/jp7121104
  5. J.N. Canongia Lopes, A.A.H. Pádua, K. Shimizu,
    Molecular force field for ionic liquids IV: trimethylimidazolium and alkoxycarbonyl imidazolium cations, alkylsul- fate and alkylsulfonate anions,
    J. Phys. Chem. B 112 (2008) 1465–1472, DOI: 10.1021/jp800281e
  6. A.S. Pensado, A.A.H. Pádua, M.J.P. Comuñas, J. Fernández,
    Relationship between viscosity coefficients and volumetric properties using a scaling concept for molecular and ionic liquids,
    J. Phys. Chem. B 112 (2008) 5563–5574. DOI: 10.1021/jp711752b
  7. A.S. Pensado, A.A.H. Pádua, M.J.P. Comuñas, J. Fernández,
    High-pressure viscosity and density behavior for carbon dioxide + pentaerythritol ester mixtures. Measurements and modeling,
    AIChE J. 54 (2008) 1625–1636, DOI: 10.1002/aic.11473
  8. J. Jacquemin, P. Nancarrow, D. Rooney, M.F. Costa Gomes, P.Husson, V. Majer, A.A.H. Pádua, C. Hardacre,
    Prediction of ionic liquid properties. II. Volumetric properties as a function of temperature and pressure,
    J. Chem. Eng. Data 53 (2008) 2133–2143, DOI: 10.1021/je8002817
  9. J. Jacquemin, R. Ge, P. Nancarrow, D. Rooney, M.F. Costa Gomes, A.A.H. Pádua, C. Hardacre,
    Prediciton of ionic liquid properties. I. Volumetric properties as a function of temperature,
    J. Chem. Eng. Data 53 (2008) 716–726, DOI: 10.1021/je700707y
  10. J.N. Canongia Lopes, K. Shimizu, A.A.H. Pádua, Y. Umebayashi, S. Fukuda, K. Fujii, S. Ishiguro,
    A tale of two ions: the conformational landscapes of bis(trifluoromethanesulfonyl)-amide and N,N-dialkylpyrrolidinium,
    J. Phys. Chem. B 112 (2008) 1465–1472, DOI: 10.1021/jp076997a
  11. A.S. Pensado, A.A.H. Pádua, M.J.P. Comuñas, J. Fernández,
    Viscosity and density measurements for carbon dioxide + pentaerythritol ester lubricant mixtures at low lubricant concentration,
    J. Supercrit. Fluids 44 (2008) 172–185, DOI: 10.1016/j.supflu.2007.10.004

2007

  1. A.A.H. Pádua, J.N. Canongia Lopes,
    Intra- and intermolecular structure of ionic liquids: from conformers to nanostructures,
    Ch. 7 in Ionic Liquids IV: Not Just Solvents Anymore, J.F. Brennecke, R.D. Rogers, K.R. Seddon eds., Oxford University Press,
    ACS Symp. Ser. 975 (2007) 86–101, DOI: 10.1021/bk-2007-0975.ch007
  2. A.A.H. Pádua, M.F. Costa Gomes, J.N. Canongia Lopes,
    Molecular solutes in ionic liquids: a structural perspective,
    Acc. Chem. Res. 40 (2007) 1087–1096, DOI: 10.1021/ar700050q
  3. J. Deschamps, D.-H. Menz, A.A.H. Pádua, M.F. Costa Gomes,
    Low pressure solubility and thermodynamics of solvation of carbon dioxide and carbon monoxide in fluorinated liquids,
    J. Chem. Thermodyn. 39 (2007) 847–854, DOI: 10.1016/j.jct.2006.11.012
  4. M.F. Costa Gomes, J. Deschamps, A.A.H. Pádua,
    Effect of bromine on the solubility of gases in hydrocarbons and fluorocarbons, Fluid Phase Equilibria 251 (2007) 128–136, DOI: 10.1016/j.fluid.2006.11.013

2006

  1. J.N. Canongia Lopes, A.A.H. Pádua,
    Molecular force field for ionic liquids III: imidazolium, pyridinium and phosphonium cations; bromide and dicyanamide anions,
    J. Phys. Chem. B 110 (2006) 19586–19592, DOI: 10.1021/jp063901o
  2. J. Deschamps, M.F. Costa Gomes, A.A.H. Pádua,
    Interactions of nitrous oxide with fluorinated liquids,
    J. Phys. Chem. B 110 (2006) 18566–18572, DOI: 10.1021/jp062995z
  3. J.N. Canongia Lopes, M.F. Costa Gomes, A.A.H. Pádua,
    Nonpolar, polar an associating solutes in ionic liquids
    J. Phys. Chem. B 110 (2006) 16816–16818, DOI: 10.1021/jp063603r
  4. M. Deetlefs, C. Hardacre, M. Nieuwenhuyzen, A.A.H. Pádua, O. Sheppard, A.K. Soper,
    Liquid structure of the ionic liquid 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl)amide,
    J. Phys. Chem. B 110 (2006) 12055–12061, DOI: 10.1021/jp060924u
  5. J.N.A. Canongia Lopes, A.A.H. Pádua,
    Using spectroscopic data on imidazolium cation conformations to verify a molecular force field for ionic liquids,
    J. Phys. Chem. B 110 (2006) 7485–7489, DOI: 10.1021/jp057533k
  6. J.N.A. Canongia Lopes, A.A.H. Pádua,
    Nanostructural organisation in ionic liquids,
    J. Phys. Chem. B 110 (2006) 3330–3335, DOI: 10.1021/jp056006y
  7. J. Jacquemin, P. Husson, A.A.H. Pádua, V. Mayer,
    Density and viscosity of several pure and water-saturated ionic liquids,
    Green Chem. 8 (2006) 172–180, DOI: 10.1039/b513231b

2005

  1. J. Deschamps, A.A.H. Pádua,
    Interactions of gases with ionic liquids: molecular simulation,
    Ch. 11 in Ionic Liquids IIIB: Fundamentals, Progress, Challenges and Opportunities, R.D. Rogers, K.R. Seddon eds., Oxford University Press,
    ACS Symp. Ser. 901 (2005) 150–158, DOI: 10.1021/bk-2005-0901.ch011
  2. J.N. Canongia Lopes, J. Deschamps, A.A.H. Pádua,
    Modeling ionic liquids of the 1-alkyl-3-methylimidazolium family unsing and all-atom force field,
    Ch. 10 in Ionic Liquids IIIB: Fundamentals, Progress, Challenges and Opportunities, R.D. Rogers, K.R. Seddon eds., Oxford University Press,
    ACS Symp. Ser. 901 (2005) 134–149, DOI: 10.1021/bk-2005-0901.ch010
  3. M.F. Costa Gomes, A.A.H. Pádua,
    Gas-liquid interactions in solution,
    Pure Appl. Chem. 77 (2005) 653–665, DOI: 10.1351/pac200577030653

2004

  1. J.N. Canonogia Lopes, A.A.H. Pádua,
    Molecular force field for ionic liquids composed of the triflate or bistriflylimide anions,
    J. Phys. Chem. B 108 (2004) 16893–16898, DOI: 10.1021/jp0476545
  2. J. Deschamps, M.F. Costa Gomes, A.A.H. Pádua,
    Interaction of carbon dioxide and water with ionic liquids by molecular simulation,
    ChemPhysChem 5 (2004) 1049–1052, DOI: 10.1002/cphc.200400097
  3. J. Deschamps, M.F. Costa Gomes, A.A.H. Pádua,
    Solubility of oxygen, carbon dioxide and water in semifluorinated alkanes and perfluorooctylbromide by molec- ular simulation,
    J. Fluorine Chem. 125 (2004) 409–413, DOI: 10.1016/j.jfluchem.2003.11.003
  4. J.N. Canongia Lopes, J. Deschamps, A.A.H. Pádua,
    Modeling dialkylimidazolium ionic liquids using a systematic all-atom force field,
    J. Phys. Chem. B 108 (2004) 2038–2047, DOI: 10.1021/jp0362133
    Additions and corrections J. Phys. Chem. B 108 (2004) 11250–11250, DOI: 10.1021/jp0476996
  5. F. Audonnet, A.A.H. Pádua,
    Viscosity and density mixtures of methane and n-decane from 298 to 393 K and up to 75 MPa,
    Fluid Phase Equilibria 216 (2004) 235–244, DOI: 10.1016/j.fluid.2003.10.017

2003

  1. M.F. Costa Gomes, A.A.H. Pádua,
    Physical chemistry of solutions: molecular solutions for biomedical problems,
    Actualité Chimique numéro spécial: La Chimie dans les Sciences Médicales, Société Française de Chimie, 64–69 (nov-déc 2003)
  2. M.F. Costa Gomes, A.A.H. Pádua,
    Interactions of carbon dioxide with liquid fluorocarbons,
    J. Phys. Chem. B 107 (2003) 14020–14024. DOI: 10.1021/jp0356564
  3. J.N. Canongia Lopes, A.A.H. Pádua, L.P.N. Rebelo, J. Bigeleisen,
    Calculation of vapour pressure isotope effects in the rare gases and their mixtures using an integral equation theory,
    J. Chem. Phys. 118 (2003) 5028–5037, DOI: 10.1063/1.1545445
  4. A.M. Antunes Dias, I.M. Marrucho, R.P. Bonifácio, M.F. Costa Gomes, A.A.H. Pádua,
    Oxygen in n-hexane and n-perfluorohexane: experimental Henry’s law coefficients and computer simulation study of the interactions,
    Phys. Chem. Chem. Phys. 5 (2003) 543–549, DOI: 10.1039/b207512c

2002

  1. A.A.H. Pádua,
    Force fields and torsion potentials for the simulation of alkyl and bromine subsituted fluorocarbons,
    J. Phys. Chem. A 106 (2002) 10116–10123, DOI: 10.1021/jp025732n
  2. Z. Bacsik, J.N. Canongia Lopes, M.F. Costa Gomes, G. Jancsó, J. Mink, A.A.H. Pádua, Solubility isotope effects in aqueous solutions of methane,
    J. Chem. Phys. 116 (2002) 10816–10824, DOI: 10.1063/1.1480012
    Selected for publication in the Virtual J. of Biol. Phys. Res. 3(12) (june 15, 2002).
  3. F. Audonnet, A.A.H. Pádua,
    Density and viscosity of mixtures of n-hexane and 1-hexanol from 303 to 423 K and up to 50 MPa,
    Int. J. Thermophys. 23 (2002) 1537–1550, DOI: 10.1023/A:1020785816403
  4. R.P. Bonifácio, E.J.M. Filipe, C. McCabe, M.F. Costa Gomes, A.A.H. Pádua,
    Predicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study,
    Mol. Phys. 100 (2002) 2547–2553, DOI: 10.1080/00268970210133170

2001

  1. R.P. Bonifácio, A.A.H. Pádua, M.F. Costa Gomes,
    Perfluoroalkanes in water: experimental Henry’s law coefficients for hexafluoroethane and computer simulations for tetrafluoromethane and hexafluoroethane,
    J. Phys. Chem. B 105 (2001) 8403–8409, DOI: 10.1021/jp010597k
  2. S. Hilic, S. Boyer, A.A.H. Pádua, J.-P.E. Grolier,
    Measurement of solubility of nitrogen and carbon dioxide in polystyrene and of the associated polymer swelling,
    J. Pol. Sci. B: Pol. Phys. 39 (2001) 2063–2070, DOI: 10.1002/polb.1181
  3. F. Audonnet, A.A.H. Pádua,
    Simultaneous measurement of density and viscosity of n-pentane from 298 to 383 K and up to 100 MPa using a vibrating wire instrument,
    Fluid Phase Equilibria 181 (2001) 147–161, DOI: 10.1016/S0378-3812(01)00487-3

2000

  1. S. Hilic, A.A.H. Pádua, J.-P.E. Grolier,
    Simultaneous measurement of the solubility of gases in polymers and of the associated volume change,
    Rev. Sci. Instrum. 71 (2000) 4236–4241, DOI: 10.1063/1.1289675
  2. A.A.H. Pádua, J.P.M. Trusler,
    Nonadditive intermolecular potential and thermodynamic properties of ethane,
    J. Chem. Phys. 113 (2000) 312–319, DOI: 10.1063/1.481796

1998

  1. A.A.H. Pádua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
    Electromechanical model for vibrating-wire instruments,
    Rev. Sci. Instrum. 69 (1998) 2392–2399, DOI: 10.1063/1.1148965

1996

  1. A.A.H. Pádua, J.P.M. Trusler,
    Application of integral equation theories to the nitrogen molecule,
    J. Chem. Phys. 105 (1996) 5956–5967, DOI: 10.1063/1.472436
  2. A.A.H. Pádua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
    Density and viscosity measurements of 2,2,4-trimethylpentane (isooctane) from 198 K to 348 K and up to 100 MPa,
    J. Chem. Eng. Data 41 (1996) 1488–1494, DOI: 10.1021/je950191z
  3. A.A.H. Pádua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
    Density and viscosity measurements of 1,1,1,2-tetrafluoroethane (HFC-134a) from 198 K to 298 K and up to 100 MPa,
    J. Chem. Eng. Data 41 (1996) 731–735, DOI: 10.1021/je9501954
  4. A.A.H. Pádua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
    Validation of an accurate vibrating-wire densimeter: density and viscosity of liquids over wide ranges of temper- ature and pressure,
    Int. J. Thermophys. 17 (1996) 781–802, DOI: 10.1007/BF01439190

1994

  1. A.A.H. Pádua, W.A. Wakeham, J. Wilhelm,
    The viscosity of liquid carbon dioxide,
    Int. J. Thermophys. 15 (1994) 767–777, DOI: 10.1007/BF01447093
  2. A.A.H. Pádua, J.M.N.A. Fareleira, J.C.G. Calado, W.A. Wakeham,
    A vibrating-wire densimeter for liquids at high pressures: the density of 2,2,4-trimethylpentane from 298.15 to 348.15 K and up to 100 MPa,
    Int. J. Thermophys. 15 (1994) 229–243, DOI: 10.1007/BF01441584

1991

  1. J.M.N.A. Fareleira, M.F. Costa Gomes, C.A. Nieto de Castro, A.A.H. Pádua,
    Mixing rules for the prediction of the thermal conductivity of liquid alkane mixtures,
    High Temp.-High Press. 23 (1991) 605–610

1990

  1. J.M.N.A. Fareleira, C.A. Nieto de Castro, A.A.H. Pádua,
    Thermal conductivity of liquid alkane mixtures,
    Ber. Bun.-Ges. Phys. Chem. 94 (1990) 553–559, DOI: 10.1002/bbpc.19900940504