Now showing items 1-6 of 6

  • Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations 

    Calero Borrallo, Carles; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Masia, Marco (2013-09-17)
    Article
    Restricted access - publisher's policy
    In this article, the interaction between a methane molecule and a graphene plane in liquid water has been characterized employing DFT-based free energy Molecular Dynamics calculations. This system represents a good model ...
  • Construction of free-standing films using graphene for biomedical applications 

    Biurrun Zuasti, Maialen (Universitat Politècnica de Catalunya / Zhejiang University, 2011)
    Master thesis
    Restricted access - author's decision
    The LbL Electrostatic Self Assembly could be used to produce nano or micrometric thickness multilayer films with several different functionalities and applications. It is based on the alternative dipping of a substrate in ...
  • El Grafeno. Parte II: procesos y viabilidad de su producción 

    Mayora Curzio, Carlos A.; Cremades Oliver, Lázaro Vicente; Cusidó Fàbregas, Joan Antoni (2015-07)
    Article
    Open Access
    Ante el descubrimiento del grafeno, un material con propiedades de gran interés tecnológico, la industria busca optimizar sus mecanismos de producción con el objetivo de abordar un mercado para el cual se prevé un gran ...
  • H-2 physisorbed on graphane 

    Carbonell Coronado, Carmen; De Soto Borrera, Feliciano Carlos; Cazorla Silva, Claudio; Boronat Medico, Jordi; Gordillo Bargueño, Maria Carmen (2013-06)
    Article
    Open Access
    We study the zero-temperature phase diagrams of H2 adsorbed on the three structures predicted for graphane (chair, boat and washboard graphane), using a diffusion Monte Carlo technique. Graphane is the hydrogenated version ...
  • Second layer of H2 and D2 adsorbed on graphene 

    Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (2013-04-03)
    Article
    Open Access
    We report diffusion Monte Carlo calculations on the phase diagrams of para-H2 and ortho-D2 adsorbed on top of a first layer of the same substances on graphene. We found that the ground state of the second layer is a ...
  • Zero-temperature phase diagram of D2 physisorbed on graphane 

    Carbonell Coronado, Carmen; De Soto Borrera, Feliciano Carlos; Cazorla Silva, Claudio; Boronat Medico, Jordi; Gordillo Bargueño, Maria Carmen (Institute Of Physics Publishing Ltd, 2013-10-06)
    Article
    Restricted access - publisher's policy
    We determined the zero-temperature phase diagram of D2 physisorbed on graphane using the diffusion Monte Carlo method. The substrate used was C-graphane, an allotropic form of the compound that has been experimentally ...