Browsing by Author "Guàrdia Manuel, Elvira"
Now showing items 1-20 of 40
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1H nuclear spin relaxation of liquid water from molecular dynamics simulations
(2015-01-13)
Article
Restricted access - publisher's policyWe have investigated the nuclear spin relaxation properties of 1H in liquid water with the help of molecular dynamics simulations. We have computed the 1H nuclear spin relaxation times T1 and T2 and determined the contribution ... -
A comparative molecular dynamics study of sulfuric and methanesulfonic acids
(2016-12-01)
Article
Open AccessThe 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 continuous mixture of two different dimers in liquid water
(2014-01-01)
Article
Restricted access - publisher's policyIt is hitherto thought that liquid water is composed of tetrahedrally coordinated molecules with an asymmetric interaction of the central molecule with neighboring molecules. Kuhne et al., Nat. Commun., 2013, 4, 1450 ... -
Aqueous electrolytes confined within functionalized silica nanopores
(2011-09-09)
Article
Open AccessMolecular dynamics simulations have been carried out to investigate structural and dynamical characteristics of NaCl aqueous solutions confined within silica nanopores in contact with a “bulk-like” reservoir. Two types of ... -
Aqueous halide potentials from force matching of Car-Parrinello data
(Elsevier, 2012-02-15)
Article
Restricted access - publisher's policyRecently many various research groups have devoted a huge effort to develop a realistic classical force field for ions in water. The parametrization techniques used could be gathered into two classes: (i) fit of the ... -
Characterization of the methane–graphene hydrophobic interaction in aqueous solution from ab initio simulations
(2013-09-17)
Article
Restricted access - publisher's policyIn 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 ... -
Competing structures within the first shell of liquid C2Cl6: a molecular dynamics study
(2014-02-28)
Article
Open AccessWe 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 of liquid methanol ii:system size effects
(1991-01)
Article
Restricted access - publisher's policyA series of molecular dynamics simulations of liquid methanol has been carried out on a supernode transputer array. Four system sizes from 125 to 512 molecules have been considered, in order to study the effect of system ... -
Dielectric properties of liquid ethanol: a computer simulation study
(2000-08)
Article
Open AccessStatic and dynamic dielectric properties of liquidethanol have been studied as a function of the wave-vector number by computer simulation.Molecular dynamics simulations at room temperature have been performed using the ... -
Dynamical aspects of the Na+ - Cl- ion pair association in water
(1992-05-01)
Article
Restricted access - publisher's policyMolecular dynamics is applied to analyze the association-dissociation process that takes place between contact and solvent-separated ion pairs for aqueous sodium chloride. A flexible single point charge model for water has ... -
Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water
(2010-02)
Article
Open AccessMolecular dynamics simulations have been performed in a wide range of densities along a near critical isotherm of supercritical water in order to reveal the interconnection between the local hydrogen bonding (HB) network ... -
Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
(American Institute of Physics (AIP), 2010-06-03)
Article
Restricted access - publisher's policyThe study of NaCl solutions in water at finite concentration, explicitly including polarization in water molecules and ions, has been carried out by molecular dynamics simulations. A comparison of the RPOL polarizable model ... -
Excess protons in mesoscopic water-acetone nanoclusters
(2012-11-19)
Article
Open AccessWe carried out molecular dynamics simulation experiments to examine equilibrium and dynamical characteristics of the solvation of excess protons in mesoscopic, [m:n] binary polar clusters comprising m = 50 water molecules ... -
Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins
(2008-07)
Article
Restricted access - publisher's policyWe report molecular dynamics simulation results of equilibrium and dynamical characteristics pertaining to the solvation of the dye coumarin 153 (C153) trapped within hydrophobic cavities of di- and trimethylated ß-cyclodextrins ... -
Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field
(2012-02-02)
Article
Restricted access - publisher's policyIn the quest towards coarse-grained potentials and new water models, we present an extension of the force matching technique to parameterize an all-atom force field for rigid water. The methodology presented here allows ... -
Hydrogen bonding and related properties in liquid water: a Car-Parrinello molecular dynamics simulation study
(2015-07-23)
Article
Open AccessThe local hydrogen-bonding structure and dynamics of liquid water have been investigated using the Car-Parrinello molecular dynamics simulation technique. The radial distribution functions and coordination numbers around ... -
Improving the force matching algorithm: Application to a simple point charge flexible model of water
(2011-09)
Article
Restricted access - publisher's policyIn the last years the force matching algorithm has appeared to be a promising method for deriving next generation classical force fields. Recently it has been successfully utilized to parameterize new water models based ... -
Ionic association of Na+-Cl-, Na+-Na+ and Cl--Cl- in methanol: mean force potentials and friction kernels
(1995-08)
Article
Restricted access - publisher's policyKinetic investigation of 1-octene bromination in AOT-isooctane-water microemulsions (13 = w = [H2O]/[AOT] = 24 and 6 = z = [IO]/[AOT] = 57) shows that the reaction is first-order in alkene and first-order in bromine, as ... -
Local structural effects and related dynamics in supercritical ethanol. 1. Mechanisms of local density reorganization and residence dynamics
(2009)
Article
Restricted access - publisher's policyThe 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
(2009)
Article
Restricted access - publisher's policyThe 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 ...
