Now showing items 1-7 of 7

  • A comparative molecular dynamics study of sulfuric and methanesulfonic acids 

    Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2016-12-01)
    Article
    Open Access
    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
    Restricted access - publisher's policy
    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 ...
  • 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
    Open Access
    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 ...
  • Modeling of amorphous polyaniline emeraldine base 

    Canales Gabriel, Manel; Curcó, David; Alemán Llansó, Carlos (2010-08-05)
    Article
    Restricted access - publisher's policy
    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
    Restricted access - publisher's policy
    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
    Restricted access - publisher's policy
    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 ...
  • 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
    Restricted access - publisher's policy
    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 ...