Molecular Insights into Water Clusters Formed in Tributylphosphate–Di-(2-ethylhexyl)phosphoric Acid Extractant Systems from Experiments and Molecular Dynamics Simulations

2019 ◽  
Vol 123 (7) ◽  
pp. 1618-1635 ◽  
Author(s):  
Deepak U. Bapat ◽  
Vishwanath H. Dalvi
Keyword(s):  
Molecular Dynamics ◽  
Phosphoric Acid ◽  
Molecular Dynamics Simulations ◽  
Water Clusters ◽  
Dynamics Simulations ◽  
Acid Extractant

Molecular dynamics simulations of binary collisions between water clusters

1998 ◽  
Vol 29 ◽  
pp. S543-S544
Author(s):  
Marcus Svanberg ◽  
Liu Ming ◽  
Markovic´ Nikola ◽  
Jan B.C. Pettersson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Clusters ◽  
Binary Collisions ◽  
Dynamics Simulations

Local Structure and Work of Formation of Water Clusters Studied by Molecular Dynamics Simulations

1996 ◽  
Vol 180 (1) ◽  
pp. 86-97 ◽  
Author(s):  
Elena N. Brodskaya ◽  
Jan Christer Eriksson ◽  
Aatto Laaksonen ◽  
Anatoly I. Rusanov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Local Structure ◽  
Water Clusters ◽  
Dynamics Simulations

Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations

2015 ◽  
Vol 17 (45) ◽  
pp. 30551-30559 ◽  
Author(s):  
Swagata Pahari ◽  
Sudip Roy
Keyword(s):  
Molecular Dynamics ◽  
Phosphoric Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

We have performed first principles molecular dynamics simulations to elucidate the mechanism and role of 1,2,3-triazole in proton transport while it is mixed with phosphoric acid (PA) and a phosphoric acid imidazole mixture.

Structural and conformational properties of polybenzimidazoles in melt and phosphoric acid solution: a polyelectrolyte membrane for fuel cells

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 8211-8221 ◽  
Author(s):  
Swagata Pahari ◽  
Sudip Roy
Keyword(s):  
Molecular Dynamics ◽  
Phosphoric Acid ◽  
Acid Solution ◽  
Conformational Analysis ◽  
Molecular Dynamics Simulations ◽  
Phosphoric Acid Solution ◽  
Single Chain ◽  
Conformational Properties ◽  
Polyelectrolyte Membrane ◽  
Dynamics Simulations

In this work, a single chain conformational analysis of poly[2,2′-(p-phenylene)-5,5′-bibenzimidazole (PBI) and poly(2,5-benzimidazole) (ABPBI) in melt as well as in PA was performed using classical molecular dynamics simulations.

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