Now showing items 21-37 of 37

  • Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water 

    Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira; Samios, Jannis (2017-12-01)
    Article
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    The contribution of hydrogen bonding interactions to the formation of local density inhomogeneities in supercritical water at near-critical conditions has been extensively studied by means of molecular dynamics simulations. ...
  • Molecular dynamics simulation of HCl in liquid Ar 

    Padro Cardenas, Joan Angel; Guàrdia Manuel, Elvira (1996-11)
    Article
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    Molecular dynamics simulations of one HCl molecule in liquid Ar at three different thermodynamic states have been carried out. The dynamic properties of both the solute molecule and solvent atoms are discussed. Results for ...
  • Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules 

    Guàrdia Manuel, Elvira (1990-07)
    Article
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    We performed molecular dynamics simulations of single Na’ and F ions in aqueous solutions. Two single point charge water models with and without internal degrees of freedom were considered. Structural (radial distribution ...
  • Molecular dynamics simulations of supercritical water confined within a carbon-slit pore 

    Martí Rabassa, Jordi; Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Gordillo Bargueño, Maria Carmen (2009-03)
    Article
    Open Access
    We report the results of a series of molecular dynamics simulations of water inside a carbon-slit pore at supercritical conditions. A range of densities corresponding from liquid 0.66 g cm−3 to gas environments 0.08 g ...
  • On ion and molecular polarization of halides in water 

    Guàrdia Manuel, Elvira; Skarmoutsos, I; Masia, M (2009-06)
    Article
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    The high polarizability of halide anions affects, in aqueous solutions, many phenomena ranging from hydrogen bond dynamics to water interfaces’ structure. In this Letter dipolar interactions of halides in water are ...
  • On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility 

    Henao Aristizábal, Andrés; Johnston, Andrew J; Guàrdia Manuel, Elvira; McLain, Sylvia E.; Pardo Soto, Luis Carlos (2016-09-07)
    Article
    Open Access
    Although they are both highly polar liquids, there are a number of compounds, such as many pharmaceuticals, which show vastly different solubilities in methanol compared with water. From theories of the hydrophobic effect, ...
  • On the solvation shell of Na+ and Cl- ions in acetonitrile: a computer simulation study 

    Guàrdia Manuel, Elvira; Pinzón, R (2000-04)
    Article
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    A series of molecular dynamics simulations have been performed to study the solvation shell of Na+ and Cl- ions in acetonitrile. Both structural and dynamic properties including reorientational and residence times, velocity ...
  • Protons in supercritical water: a multistate empirical valence bond study 

    Laria, D; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira (2004-02)
    Article
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    Molecular dynamics simulations have been performed to analyze microscopic details related to aqueous solvation of excess protons along the supercritical T = 673 K isotherm, spanning a density interval from a typical liquid ...
  • Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching 

    Nicolini, Paolo; Guàrdia Manuel, Elvira; Masia, Marco (2013-11-14)
    Article
    Open Access
    In this work, ab initio parametrization of water force field is used to get insights into the functional form of empirical potentials to properly model the physics underlying dispersion interactions. We exploited the force ...
  • Short range order of CCl4: RMC and MD methods 

    Silva-Santisteban López, Alvaro; Henao Aristizábal, Andrés; Pothoczki, Szilvia; Bermejo, F. Javier; Tamarit Mur, José Luis; Guàrdia Manuel, Elvira; Cuello, Gabriel Julio; Pardo Soto, Luis Carlos (Institute of Physics (IOP), 2014-01-08)
    Article
    Open Access
    The main objective of this paper is to present a method to fully determine the six degrees of freedom regarding position and orientation of a neighboring molecule around a central one, i.e. the g(rCM,¿) distribution ...
  • Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale 

    Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (2012-08-14)
    Article
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    The underlying mechanisms of specific ion effects on structure and dynamics of aqueous solutions have been long debated. On the other hand, the role of polarization at hydrophobic interfaces when aqueous electrolytes are ...
  • Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study 

    Skarmoutsos, Ioannis; Masia, Marco; Guàrdia Manuel, Elvira (2016-03-16)
    Article
    Open Access
    A Car–Parrinello molecular dynamics simulation was performed to investigate the local tetrahedral order, molecular dipole fluctuations and their interrelation with hydrogen bonding in liquid water. Water molecules were ...
  • Structure and dynamics of liquid ethanol 

    Saiz, L; Padro Cardenas, Joan Angel; Guàrdia Manuel, Elvira (1997-01)
    Article
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    Molecular dynamics simulations of liquid ethanol at four thermodynamic states ranging from T = 173 K to T = 348 K were carried out using the transferable OPLS potential model of Jorgensen (J. Phys. Chem. 1986, 90, 1276). ...
  • Supercritical water confined in carbon nanochannels 

    Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (11th European Meeting on Supercritical Fluids : reactions, materials and natural products processing, 2008-05-04)
    Part of book or chapter of book
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  • The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: a molecular dynamics simulation perspective 

    Skarmoutsos, Ioannis; Mossa, Stefano; Guàrdia Manuel, Elvira (American Institute of Physics (AIP), 2019-03-28)
    Article
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    We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic ...
  • The force matching approach to multiscale simulations: merits, shortcomings, and future perspectives 

    Masia, Marco; Guàrdia Manuel, Elvira; Nicolini, Paolo (2014-08-15)
    Article
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    Among the various approaches to multiscale simulations, in recent years, force matching has been known for a quick growth. The method is based on a least-square fit of reference properties obtained from simulations at a ...
  • The structure of liquid water beyond the first hydration shell 

    Henao Aristizábal, Andrés; Busch, Sebastian; Guàrdia Manuel, Elvira; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos (2016-06-22)
    Article
    Open Access
    To date there is a general consensus on the structure of the first coordination shells of liquid water, namely tetrahedral short range order of molecules. In contrast, little is known about the structure at longer distances ...