scholarly journals Cation and Water Structure, Dynamics, and Energetics in Smectite Clays: A Molecular Dynamics Study of Ca–Hectorite

2016 ◽  
Vol 120 (23) ◽  
pp. 12429-12439 ◽  
Author(s):  
Narasimhan Loganathan ◽  
A. Ozgur Yazaydin ◽  
Geoffrey M. Bowers ◽  
Andrey G. Kalinichev ◽  
R. James Kirkpatrick
Keyword(s):  
Molecular Dynamics ◽  
Water Structure ◽  
Structure Dynamics ◽  
Smectite Clays

scholarly journals A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics

2016 ◽  
Vol 145 (22) ◽  
pp. 224502 ◽  
Author(s):  
Sergio Pérez-Conesa ◽  
Francisco Torrico ◽  
José M. Martínez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos
Keyword(s):  
Molecular Dynamics ◽  
Water Structure ◽  
Structure Dynamics ◽  
Classical Molecular Dynamics ◽  
Hydrated Ion

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.

Strategies for modulating the luminescence properties of pyronin Y dye–clay films: an experimental and theoretical study

2016 ◽  
Vol 18 (12) ◽  
pp. 8730-8738 ◽  
Author(s):  
Nerea Epelde-Elezcano ◽  
Virginia Martínez-Martínez ◽  
Eduardo Duque-Redondo ◽  
Inés Temiño ◽  
Hegoi Manzano ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Fluorescence Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Electronic Absorption ◽  
Theoretical Study ◽  
Aggregation Process ◽  
Absorption And Fluorescence Spectroscopy ◽  
Smectite Clays ◽  
Dynamics Simulations

The aggregation process of pyronin Y (PY) dye into thin films of different smectite clays, LAPONITE® and saponite, is deeply studied by means of electronic absorption and fluorescence spectroscopy and by molecular dynamics simulations.

scholarly journals Lauryl Phosphate Flotation Chemistry in Barite Flotation

Minerals ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 280
Author(s):  
Ying Lu ◽  
Weiping Liu ◽  
Xuming Wang ◽  
Huaigang Cheng ◽  
Fangqin Cheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Froth Flotation ◽  
Contrast Material ◽  
Water Structure ◽  
Phosphate Adsorption ◽  
Oil Well ◽  
Wide Ph Range ◽  
Interfacial Water Structure ◽  
Dynamics Simulations

Barite has numerous applications including barium mud for oil well drilling, manufacture of elemental barium, filler for paper and rubber industries, and contrast material for X-ray radiology for the digestive system. Currently, froth flotation is the main method for the beneficiation of barite using fatty acid as a typical collector. In this research, it was found that lauryl phosphate is also a promising collector for barite flotation. Results from microflotation, contact angle, and zeta potential indicate that lauryl phosphate is adsorbed on the barite surface and thus achieves superior flotation efficiency at a wide pH range. The interfacial water structure and wetting characteristics of barite surface with/without lauryl phosphate adsorption were also evaluated by molecular dynamics simulations (MDS). The results from molecular dynamics simulations and interaction energy calculations are in accord with the experimental results, which suggest that lauryl phosphate might be a potential collector for the flotation of barite.

Molecular dynamics simulation of zeolite NaY: a study of structure, dynamics, and thermalization of sorbates

1992 ◽  
Vol 96 (18) ◽  
pp. 7404-7410 ◽  
Author(s):  
Gerhard Schrimpf ◽  
Michael Schlenkrich ◽  
Juergen Brickmann ◽  
Philippe Bopp
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Zeolite Nay ◽  
Structure Dynamics
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