Ara es mostren els items 1-18 de 18

    • A comparative molecular dynamics study of sulfuric and methanesulfonic acids 

      Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2016-12-01)
      Article
      Accés obert
      The molecular dynamics computer simulation method has been used to study sulfuric and methanesulfonic acids. Calculations have been carried out between 200 K and 400 K using reliable force fields. Thermodynamic properties, ...
    • A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids 

      Casanovas, Jordi; Canales Gabriel, Manel; Ferreira, Carlos; Alemán Llansó, Carlos (2009)
      Article
      Accés restringit per política de l'editorial
      The interaction of polyaniline with alkylsulfonate dopants have been investigated at the atomic level using quantum mechanical methods. Calculations have been performed on complexes formed by dopant molecules with an alkyl ...
    • Apunts de classe 

      Canales Gabriel, Manel (Universitat Politècnica de Catalunya, 2020)
      Apunts
      Accés obert
    • Apunts de Física 

      Canales Gabriel, Manel (Universitat Politècnica de Catalunya, 2019)
      Apunts / Problema, exercici
      Accés obert
    • Apunts de Termodinàmica fonamental 

      Canales Gabriel, Manel (Universitat Politècnica de Catalunya, 2017)
      Apunts
      Accés obert
    • Competing structures within the first shell of liquid C2Cl6: a molecular dynamics study 

      Henao Aristizábal, Andrés; Pothoczki, Szilvia; Canales Gabriel, Manel; Guàrdia Manuel, Elvira; Pardo Soto, Luis Carlos (2014-02-28)
      Article
      Accés obert
      We present a detailed study on the liquid structure of hexachloroethane (C2Cl6) within the first shell using the proper Euler-angles convention. Molecular dynamics is used and the van der Waals picture of a liquid is taken ...
    • Computer simulation study of ion-water and water-water hydrogen bonds in methanesulfonic acid solutions at room temperature 

      Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2023-05-01)
      Article
      Accés obert
      Classical molecular dynamics simulations of aqueous methanesulfonic acid solutions have been con- ducted at room temperature in the entire composition range. The dissociation of the acid has been con- sidered according to ...
    • Computer simulation study of ion-water and water-water hydrogen bonds in sulfuric acid solutions at low temperatures 

      Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2022-02-01)
      Article
      Accés obert
      Molecular dynamics simulations of sulfuric acid solutions at several temperatures (230, 250, 273 and 298 K) and concentrations (10, 20, 30 and 40 wt%) have been carried out. The dissociation of the acid has been explicitly ...
    • Hydrogen bonding in aqueous solutions of sulfuric and methanesulfonic acids: a computer simulation study 

      Canales Gabriel, Manel; Guàrdia Manuel, Elvira (Universitat de Barcelona, 2022)
      Comunicació de congrés
      Accés obert
      One of the current research topics in atmospheric physics is the study of the influence of sulphate aerosols in the atmospheric dynamics; particularly, in the acid rain or in the greenhouse effect. In many cases these ...
    • Mecànica Fonamental 

      Canales Gabriel, Manel (Universitat Politècnica de Catalunya, 2020)
      Apunts
      Accés obert
    • Modeling of amorphous polyaniline emeraldine base 

      Canales Gabriel, Manel; Curcó, David; Alemán Llansó, Carlos (2010-08-05)
      Article
      Accés restringit per política de l'editorial
      Amorphous polyaniline emeraldine base has been investigated using atomistic classical molecular dynamics simulations. Initially, different sets of force-field parameters, which differ in the atomic charges and/or the van ...
    • Molecular dynamics simulation study of methanesulfonic acid 

      Canales Gabriel, Manel; Alemán Llansó, Carlos (2014-03-04)
      Article
      Accés restringit per política de l'editorial
      A molecular dynamics simulation study of methanesulfonic acid has been carried out using a reliable force field in a large range of temperatures. Several thermodynamic, structural, and dynamical properties have been ...
    • Polyaniline emeraldine salt in the amorphous solid state: polaron versus bipolaron 

      Canales Gabriel, Manel; Torras Costa, Juan; Fabregat Jové, Georgina; Meneguzzi, Alvaro; Alemán Llansó, Carlos (2014-09-19)
      Article
      Accés restringit per política de l'editorial
      The polaronic and bipolaronic forms of polyaniline emeraldine salt (PAni-ES) in the amorphous solid state have been simulated using classical molecular dynamics (MD) and hybrid quantum mechanical/molecular mechanical-molecular ...
    • Pràctiques de Laboratori 

      Canales Gabriel, Manel; Trullàs Simó, Joaquim; Ametller Congost, Lluís; Llanta Salleras, Estanislao; Rey Oriol, Rosendo; Casulleras Ambrós, Joaquín; Mazzanti Castrillejo, Fernando Pablo; Boronat Medico, Jordi; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Sesé Castel, Gemma; Pastor Satorras, Romualdo (Universitat Politècnica de Catalunya, 2015)
      Pràctica
      Accés obert
    • Problemes de Física (enunciats i solucions) 

      Canales Gabriel, Manel; Lacasta Palacio, Ana María (Universitat Politècnica de Catalunya, 2015)
      Problema, exercici
      Accés obert
    • Termodinàmica Fonamental 

      Canales Gabriel, Manel (Universitat Politècnica de Catalunya, 2021)
      Apunts
      Accés obert
    • Water absorbed by polyaniline emeraldine tends to organize, forming nanodrops 

      Casanovas, Jordi; Canales Gabriel, Manel; Fabregat Jové, Georgina; Meneguzzi, Álvaro; Alemán Llansó, Carlos (2012)
      Article
      Accés restringit per política de l'editorial
      Interactions, in terms of both binding energies and microscopic organization, of water molecules absorbed by hydrophilic polyaniline emeraldine base have been investigated using quantum mechanical calculations, molecular ...
    • Water-water and ion-water hydrogen bonding in sulfuric acid solutions 

      Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2019-11-01)
      Article
      Accés obert
      Molecular dynamics simulations of sulfuric acid solutions at room temperature and at concentrations up to 40¿wt% have been performed. The dissociation of the acid in water has been implicitly taken into account by assuming ...