The effect of pressure and temperature of self-diffusion coefficients in several concentrated deuterium oxide diamagnetic electrolyte solutions

1976 ◽  
Vol 5 (8) ◽  
pp. 563-574 ◽  
Author(s):  
J. A. Akai ◽  
J. Jonas
Keyword(s):  
Diffusion Coefficients ◽  
Deuterium Oxide ◽  
Electrolyte Solutions ◽  
Effect Of Pressure ◽  
Self Diffusion

Concentration dependence of the self-diffusion coefficients of water in electrolyte solutions

1974 ◽  
Vol 14 (6) ◽  
pp. 915-918
Author(s):  
A. M. Sazonov ◽  
V. M. Olevskii ◽  
A. B. Porai-Koshits ◽  
V. N. Skobolev ◽  
G. A. Shmuilovich
Keyword(s):  
Concentration Dependence ◽  
Diffusion Coefficients ◽  
Electrolyte Solutions ◽  
The Self ◽  
Self Diffusion

scholarly journals Water and Deuterium Oxide Permeability through Aquaporin 1: MD Predictions and Experimental Verification

2007 ◽  
Vol 130 (1) ◽  
pp. 111-116 ◽  
Author(s):  
Artem B. Mamonov ◽  
Rob D. Coalson ◽  
Mark L. Zeidel ◽  
John C. Mathai
Keyword(s):  
Deuterium Oxide ◽  
Diffusion Constant ◽  
Structural Data ◽  
Md Simulations ◽  
Water Model ◽  
Aquaporin 1 ◽  
Self Diffusion ◽  
Osmotic Permeability ◽  
Protein Channels ◽  
And Diffusion

Determining the mechanisms of flux through protein channels requires a combination of structural data, permeability measurement, and molecular dynamics (MD) simulations. To further clarify the mechanism of flux through aquaporin 1 (AQP1), osmotic pf (cm3/s/pore) and diffusion pd (cm3/s/pore) permeability coefficients per pore of H2O and D2O in AQP1 were calculated using MD simulations. We then compared the simulation results with experimental measurements of the osmotic AQP1 permeabilities of H2O and D2O. In this manner we evaluated the ability of MD simulations to predict actual flux results. For the MD simulations, the force field parameters of the D2O model were reparameterized from the TIP3P water model to reproduce the experimentally observed difference in the bulk self diffusion constants of H2O vs. D2O. Two MD systems (one for each solvent) were constructed, each containing explicit palmitoyl-oleoyl-phosphatidyl-ethanolamine (POPE) phospholipid molecules, solvent, and AQP1. It was found that the calculated value of pf for D2O is ∼15% smaller than for H2O. Bovine AQP1 was reconstituted into palmitoyl-oleoyl-phosphatidylcholine (POPC) liposomes, and it was found that the measured macroscopic osmotic permeability coefficient Pf (cm/s) of D2O is ∼21% lower than for H2O. The combined computational and experimental results suggest that deuterium oxide permeability through AQP1 is similar to that of water. The slightly lower observed osmotic permeability of D2O compared to H2O in AQP1 is most likely due to the lower self diffusion constant of D2O.

scholarly journals Theoretical Modelling of Ion Exchange Processes in Glass: Advances and Challenges

2021 ◽  
Vol 11 (11) ◽  
pp. 5070
Author(s):  
Xesús Prieto-Blanco ◽  
Carlos Montero-Orille
Keyword(s):  
Ion Exchange ◽  
Diffusion Coefficients ◽  
Molten Salts ◽  
Theoretical Modelling ◽  
Copper Films ◽  
Theoretical Frameworks ◽  
Self Diffusion ◽  
Exchange Processes ◽  
The One ◽  
Made In

In the last few years, some advances have been made in the theoretical modelling of ion exchange processes in glass. On the one hand, the equations that describe the evolution of the cation concentration were rewritten in a more rigorous manner. This was made into two theoretical frameworks. In the first one, the self-diffusion coefficients were assumed to be constant, whereas, in the second one, a more realistic cation behaviour was considered by taking into account the so-called mixed ion effect. Along with these equations, the boundary conditions for the usual ion exchange processes from molten salts, silver and copper films and metallic cathodes were accordingly established. On the other hand, the modelling of some ion exchange processes that have attracted a great deal of attention in recent years, including glass poling, electro-diffusion of multivalent metals and the formation/dissolution of silver nanoparticles, has been addressed. In such processes, the usual approximations that are made in ion exchange modelling are not always valid. An overview of the progress made and the remaining challenges in the modelling of these unique processes is provided at the end of this review.

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