Calculations of shear viscosity, electric conductivity and diffusion coefficients of aqueous sodium perchlorate solutions from molecular dynamics simulations

2016 ◽  
Vol 1090 ◽  
pp. 52-57 ◽  
Author(s):  
Krzysztof Nieszporek ◽  
Jolanta Nieszporek ◽  
Magdalena Trojak
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electric Conductivity ◽  
Shear Viscosity ◽  
Diffusion Coefficients ◽  
Sodium Perchlorate ◽  
Aqueous Sodium ◽  
Dynamics Simulations ◽  
And Diffusion

Rheological Properties of Water Films Nanoconfined in Parallel Au Plates by Molecular Dynamics Simulations

2007 ◽  
Vol 121-123 ◽  
pp. 1109-1114
Author(s):  
M.L. Liao ◽  
Shin Pon Ju ◽  
Jenn Sen Lin ◽  
Y.S. Lin
Keyword(s):  
Molecular Dynamics ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Rheological Properties ◽  
Shear Viscosity ◽  
Water Film ◽  
Water Molecules ◽  
Water Films ◽  
Dynamics Simulations ◽  
And Diffusion

Rheological properties of water films nanoconfined in two parallel Au plates are investigated with the aid of molecular dynamics simulations. The density distribution, velocity profile, and diffusion coefficients of the water film in a Couette flow are studied. Shear viscosity and its dependence on the shear rate of the water film are also examined in the present research. It is found that the density of the water molecules near the plates is much higher than that in the other regions. This indicates that many water molecules are adsorbed by the plates and adsorbed layers are formed in the vicinity of the plates. The diffusion of the whole film increases dramatically as the shear rate becomes greater than 1010 s-1. The shear viscosity decreases as the shear rate increases, especially for the water film with a small thickness, which indicates the shear-thinning behavior for viscosity of the nanoconfined film. Moreover, an increase in shear viscosity with a decrease in the film thickness can also be found in the present study.

Conductivity Measurement of Genetically Annealed Zirconia From Molecular Dynamics Simulations

2012 ◽  
Author(s):  
Steven P. Miller ◽  
Amy S. Fleischer
Keyword(s):  
Genetic Algorithm ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Coefficients ◽  
Conductivity Measurement ◽  
Minimal Energy ◽  
Stabilized Zirconia ◽  
Annealed State ◽  
Dynamics Simulations ◽  
And Diffusion

Characteristics of the annealed state of yttria and scandia stabilized zirconia have been investigated using molecular dynamics simulations. A genetic algorithm was used to find the minimal energy configuration of dopant ions to simulate the effects of annealing for compositions of 8 mol% Y2O3 in ZrO2, and compositions with 9, 10 and 11 mol% Sc2O3 with, respectively, 2, 1 and 0 mol% Y2O3 in ZrO2. Conductivity and diffusion coefficients were calculated in each case, and it was discovered that the conductivity increased when the dopant ions were located distant to each other, and the number of first neighbor dopant-dopant pairs were reduced. Furthermore, the Haven ratio was calculated to be on the order of 0.9 for the 11 mol% doped specimens, but substantially lower for the 8 mol% yttria in zirconia specimens.

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