Voronoi polyhedra analysis of the local structure of water from ambient to supercritical conditions

1999 ◽  
Vol 111 (13) ◽  
pp. 5975-5985 ◽  
Author(s):  
Pál Jedlovszky
Keyword(s):  
Local Structure ◽  
Supercritical Conditions ◽  
Structure Of Water ◽  
Voronoi Polyhedra

Local structure in sub- and supercritical CO2: A Voronoi polyhedra analysis study

2010 ◽  
Vol 153 (1) ◽  
pp. 20-24 ◽  
Author(s):  
A. Idrissi ◽  
I. Vyalov ◽  
P. Damay ◽  
M. Kiselev ◽  
Y.P. Puhovski ◽  
...  
Keyword(s):  
Local Structure ◽  
Supercritical Co2 ◽  
Analysis Study ◽  
Voronoi Polyhedra

scholarly journals About the correlation between the mobility of a polyion and that of its counterions

2014 ◽  
Vol 10 (4) ◽  
pp. 2558-2574 ◽  
Author(s):  
Anis. GHAZOUANI ◽  
Sondes. BOUGHAMMOURA ◽  
Jalel M'HALLA
Keyword(s):  
Local Structure ◽  
Formal Analysis ◽  
Hydrodynamic Friction ◽  
Dielectric Friction ◽  
New Approach ◽  
Structure Of Water ◽  
Turn On ◽  
Counter Ions ◽  
A Chain ◽  
Charged Spheres

In this paper, we propose a new approach in order to interpret the variation of the conductibility of the PSS polyion with the nature and the concentration of the alkaline counter-ions Li+, Na+ and K+, and the hydrophobic cations Et4N+ and Bu4N+. This approach is based on a recent model in which the stretched polyion is represented by a chain of successive charged spheres, partially condensed by the counter-ions. We have found that the moderate variation of the hydrodynamic friction on the polyion with the size RM of condensed counter-ions, cannot completely explain the important decrease (of about 35% from K+ to Bu4N+) of the conductibility (lPSS,M ) of the PSS polyion with the nature of the counter-ions. Consequently, we have proposed a supplementary explanation by taking into account of the translational dielectric friction on the moving polyion. Formal analysis of this friction shows that it is very sensitive to the local structure of water surrounding the polyions. As this local structure depends in its turn, on the nature of the condensed counter-ions; we suggested that this specific sensitivity could explain the high dependence of the mobility of the polyion with the nature of its counter-ions.    

scholarly journals The local environment of the molecules in water–DMSO mixtures, as seen from computer simulations and Voronoi polyhedra analysis

2015 ◽  
Vol 17 (5) ◽  
pp. 3470-3481 ◽  
Author(s):  
Abdenacer Idrissi ◽  
B. Marekha ◽  
M. Kiselev ◽  
Pál Jedlovszky
Keyword(s):  
Computer Simulation ◽  
Computer Simulations ◽  
Local Structure ◽  
Local Environment ◽  
Voronoi Polyhedra

The local structure of DMSO–water mixtures is studied by computer simulation and Voronoi analysis.

Analysis of the hydrogen-bonded structure of water from ambient to supercritical conditions

1998 ◽  
Vol 108 (20) ◽  
pp. 8528-8540 ◽  
Author(s):  
P. Jedlovszky ◽  
J. P. Brodholt ◽  
F. Bruni ◽  
M. A. Ricci ◽  
A. K. Soper ◽  
...  
Keyword(s):  
Supercritical Conditions ◽  
Structure Of Water ◽  
Hydrogen Bonded
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