Exploració per autor "Guàrdia Manuel, Elvira"
Ara es mostren els items 25-44 de 49
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Local structural effects and related dynamics in supercritical ethanol. 1. Mechanisms of local density reorganization and residence dynamics
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira (2009)
Article
Accés restringit per política de l'editorialThe length scale effects on the relaxation processes describing the local density reorganization and residence dynamics of pure supercritical ethanol have been systematically investigated by employing molecular dynamics ... -
Local structural effects and related dynamics in supercritical ethanol. 2. Hydrogen-bonding network and its effect on single reorientational dynamics
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira (2009)
Article
Accés restringit per política de l'editorialThe local hydrogen-bonding (HB) network and its possible interconnection with the single reorientational dynamics in pure supercritical (sc) ethanol have been systematically investigated by employing molecular dynamics ... -
Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira; Samios, Jannis (2017-12-01)
Article
Accés obertThe 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
Accés restringit per política de l'editorialMolecular 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
Accés restringit per política de l'editorialWe 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
Accés obertWe 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
Accés restringit per política de l'editorialThe 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 different faces of the supercritical phase of water at a near-critical temperature: pressure-induced structural transitions ranging from a gaslike fluid to a plastic crystal polymorph
Skarmoutsos, Ioannis; Henao Aristizábal, Andrés; Guàrdia Manuel, Elvira; Samios, Jannis (American Chemical Society, 2021-09-07)
Article
Accés obertThe present study reports a systematic analysis of a wide variety of structural, thermodynamic, and dynamic properties of supercritical water along the near-critical isotherm of T = 1.03Tc and up to extreme pressures, using ... -
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
Accés obertAlthough 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
Accés restringit per política de l'editorialA 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 ... -
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 -
Protons in supercritical water: a multistate empirical valence bond study
Laria, D; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira (2004-02)
Article
Accés restringit per política de l'editorialMolecular 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 ... -
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
Accés obertThe 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 ... -
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
Accés obertIn 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 ... -
Solvation structure and dynamics of the dimethylammonium cation diluted in liquid water: a molecular dynamics approach
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira (American Institute of Physics (AIP), 2020-06-21)
Article
Accés obertClassical molecular dynamics simulation techniques were employed to investigate the local solvation structure and related dynamics of the dimethylammonium cation diluted in liquid water at ambient conditions. The translational ... -
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
Accés restringit per política de l'editorialThe 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
Accés obertA 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
Accés restringit per política de l'editorialMolecular 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). ... -
Structure and dynamics of water plastic crystals from computer simulations
Henao Aristizábal, Andrés; Salazar Ríos, Jorge Mario; Guàrdia Manuel, Elvira; Pardo Soto, Luis Carlos (2021-03-14)
Article
Accés obertWater has a rich phase diagram with several crystals, as confirmed by experiments. High-pressure and high-temperature water is of interest for Earth’s mantle and exoplanetary investigations. It is in this region of the ... -
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)
Capítol de llibre
Accés restringit per política de l'editorialWe report results of a series of molecular dynamics simulations of water inside a narrow graphite channel at supercritical conditions. A wide range of densities (0.08-0.66 gcm-3) at the supercritical temperature of 673 K ...