Exploració per autor "Skarmoutsos, Ioannis"
Ara es mostren els items 5-12 de 12
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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. ... -
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 ... -
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 ... -
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 ... -
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
Accés obertWe 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 ... -
Using Car-Parrinello simulations and microscopic order descriptors to reveal two locally favored structures with distinct molecular dipole moments and dynamics in ambient liquid water
Skarmoutsos, Ioannis; Franzese, Giancarlo; Guàrdia Manuel, Elvira (2022-10-15)
Article
Accés restringit per política de l'editorialWater is essential for life and technological applications, mainly for its unique thermodynamic and dynamic properties, often anomalous or counterintuitive. These anomalies result from the hydrogen-bonds fluctuations, as ...