Browsing by Author "Skarmoutsos, Ioannis"
Now showing items 1-8 of 8
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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 ... -
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 ... -
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 ... -
Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water
(2017-12-01)
Article
Open AccessThe 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. ... -
Solvation structure and dynamics of the dimethylammonium cation diluted in liquid water: a molecular dynamics approach
(American Institute of Physics (AIP), 2020-06-21)
Article
Restricted access - publisher's policyClassical 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 ... -
Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study
(2016-03-16)
Article
Open AccessA 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 ... -
The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: a molecular dynamics simulation perspective
(American Institute of Physics (AIP), 2019-03-28)
Article
Open AccessWe 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 ...
