Calculation of heat capacities of light and heavy water by path-integral molecular dynamics

2005 ◽  
Vol 123 (13) ◽  
pp. 134502 ◽  
Author(s):  
Motoyuki Shiga ◽  
Wataru Shinoda
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Path Integral ◽  
Heat Capacities

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

Thermal expansion and heat capacities of AgBr and AgCl at solid and liquid phases from molecular dynamics simulation

2015 ◽  
Vol 29 (14) ◽  
pp. 1550091 ◽  
Author(s):  
Ü. Akdere
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Molecular Dynamics Simulation ◽  
Silver Chloride ◽  
Linear Thermal Expansion ◽  
Anomalous Behavior ◽  
Heat Capacities ◽  
Constant Volume ◽  
Dynamics Simulation ◽  
Liquid Phases

Classical molecular dynamics simulation calculations of silver bromide, AgBr, and silver chloride, AgCl. in constant volume–energy (NVE) and constant pressure–temperature (NPT) ensembles have been performed. The temperature dependence of linear thermal expansion and molar heat capacities at constant volume and pressure have been presented at solid and liquid phases. The anomalous behavior of these properties about 200 K below the melting temperatures has been analyzed within the frame of the onset of the transition to the superionic phase.

scholarly journals Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

2021 ◽  
Author(s):  
Johanna-Barbara Linse ◽  
Jochen S. Hub
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Room Temperature ◽  
Deuterium Oxide ◽  
Water Structure ◽  
Light Water ◽  
Pair Potentials ◽  
Effective Pair ◽  
Water Models ◽  
Dynamics Simulations

Heavy water or deuterium oxide, D<sub>2</sub>O, is used as solvent in various biophysical and chemical experiments. To model such experiments with molecular dynamics simulations, effective pair potentials for heavy water are required that reproduce the well-known physicochemical differences relative to light water. We present three effective pair potentials for heavy water, denoted SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The models were parametrized by modifying widely used three- and four-site models for light water, with aim of maintaining the specific characteristics of the light water models. At room temperature, the SPC/E-HW and TIP3P-HW capture the modulations relative to light water of the mass and electron densities, heat of vaporization, diffusion coefficient, and water structure. TIP4P/2005-HW captures in addition the density of heavy water over a wide temperature range.

scholarly journals Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

2021 ◽  
Author(s):  
Johanna-Barbara Linse ◽  
Jochen S. Hub
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Room Temperature ◽  
Deuterium Oxide ◽  
Water Structure ◽  
Light Water ◽  
Pair Potentials ◽  
Effective Pair ◽  
Water Models ◽  
Dynamics Simulations

Heavy water or deuterium oxide, D<sub>2</sub>O, is used as solvent in various biophysical and chemical experiments. To model such experiments with molecular dynamics simulations, effective pair potentials for heavy water are required that reproduce the well-known physicochemical differences relative to light water. We present three effective pair potentials for heavy water, denoted SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The models were parametrized by modifying widely used three- and four-site models for light water, with aim of maintaining the specific characteristics of the light water models. At room temperature, the SPC/E-HW and TIP3P-HW capture the modulations relative to light water of the mass and electron densities, heat of vaporization, diffusion coefficient, and water structure. TIP4P/2005-HW captures in addition the density of heavy water over a wide temperature range.

Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics

2014 ◽  
Vol 135 ◽  
pp. 203-216 ◽  
Author(s):  
Carlos Pinilla ◽  
Marc Blanchard ◽  
Etienne Balan ◽  
Guillaume Ferlat ◽  
Rodolphe Vuilleumier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
O Isotopes ◽  
Equilibrium Fractionation

scholarly journals Phonon Abundance-Stiffness-Lifetime Transition from the Mode of Heavy Water to Its Confinement and Hydration

2018 ◽  
Author(s):  
Chang Sun
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Surface Stress ◽  
Vibration Mode ◽  
Hydration Shell ◽  
Solution Viscosity ◽  
The Core ◽  
Spatially Resolved ◽  
Skin Formation ◽  
Phonon Lifetime

<div>A combination of the temporally- and spatially-resolved phonon spectroscopy has enabled calibration of hydrogen bond transition from the vibration mode of heavy water to the core-shelled nanodroplet and the sub-nanosized ionic hydration shell in terms of phonon abundance-lifetime-stiffness. It is uncovered that charge injection by salt solvation and skin formation by molecular undercoordination (often called confinement) share the same supersolidity of H–O (D–O as a probe) bond contraction, O:H elongation, and electron polarization. The bond transition stems the solution viscosity, surface stress, and slows down the molecular dynamics. The skin reflection further hinders phonon energy dissipation and thus lengthens the phonon lifetime of the nanodroplet.</div>

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