Browsing by Author "Guàrdia Manuel, Elvira"
Now showing items 1-20 of 48
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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 ... -
Computer simulation study of ion-water and water-water hydrogen bonds in methanesulfonic acid solutions at room temperature
(2023-05-01)
Article
Open AccessClassical molecular dynamics simulations of aqueous methanesulfonic acid solutions have been con- ducted at room temperature in the entire composition range. The dissociation of the acid has been con- sidered according to ... -
Computer simulation study of ion-water and water-water hydrogen bonds in sulfuric acid solutions at low temperatures
(2022-02-01)
Article
Open AccessMolecular dynamics simulations of sulfuric acid solutions at several temperatures (230, 250, 273 and 298 K) and concentrations (10, 20, 30 and 40 wt%) have been carried out. The dissociation of the acid has been explicitly ... -
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 ... -
Effect of the water model in simulations of protein–protein recognition and association
(Multidisciplinary Digital Publishing Institute (MDPI), 2021-01-06)
Article
Open AccessWe study self-association of ubiquitin and the disordered protein ACTR using the most commonly used water models. We find that dissociation events are found only with TIP4P-EW and TIP4P/2005, while the widely used TIP3P ... -
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 ... -
Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
(2020-11-15)
Article
Open AccessThe hydration structure of the Favipiravir antiviral drug, at infinite dilution in water, was investigated by employing a systematic molecular modelling approach. An effective interaction potential model was employed for ... -
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 ...
