Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water

2007 ◽  
Vol 127 (3) ◽  
pp. 034503 ◽  
Author(s):  
Magali Duvail ◽  
Marc Souaille ◽  
Riccardo Spezia ◽  
Thierry Cartailler ◽  
Pierre Vitorge
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pair Interaction ◽  
Bulk Water ◽  
Interaction Potentials ◽  
Dynamics Simulations ◽  
Pair Interaction Potentials

Absorption of Mechanical Energy via Formation of Ice Nanotubes in Zeolite

2021 ◽  
Author(s):  
Kenji Mochizuki
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Heterogeneous System ◽  
Mechanical Energy ◽  
Bulk Water ◽  
Pure Silica ◽  
Dynamics Simulations ◽  
First Time

Abstract Molecular dynamics simulations are carried out for a heterogeneous system composed of bulk water and pure-silica zeolites of the AFI type. Our simulations show, for the first time, the...

Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air–water interface

2014 ◽  
Vol 16 (46) ◽  
pp. 25573-25582 ◽  
Author(s):  
Mirza Galib ◽  
Gabriel Hanna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Carbonic Acid ◽  
Bulk Water ◽  
Water Interface ◽  
Air Water Interface ◽  
Dynamics Simulations ◽  
Dissociation Barrier

Ab initio molecular dynamics simulations of carbonic acid (H2CO3) at the air–water interface yield a lower dissociation barrier than in bulk water.

Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins

2001 ◽  
Vol 45 (4) ◽  
pp. 428-437 ◽  
Author(s):  
Josep Lluis Gelpí ◽  
Susana G. Kalko ◽  
Xavier Barril ◽  
Jordi Cirera ◽  
Xavier de la Cruz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Interaction ◽  
Interaction Potentials ◽  
Dynamics Simulations

scholarly journals Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations

2004 ◽  
Vol 30 (11-12) ◽  
pp. 749-754 ◽  
Author(s):  
Riccardo Spezia ◽  
Cédric Nicolas ◽  
François-Xavier Coudert ◽  
Pierre Archirel ◽  
Rodolphe Vuilleumier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bulk Water ◽  
Excess Electron ◽  
Monovalent Cations ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

Molecular dynamics simulations of the Ag+ or Na+ cation with an excess electron in bulk water

2004 ◽  
Vol 120 (11) ◽  
pp. 5261-5268 ◽  
Author(s):  
Riccardo Spezia ◽  
Cédric Nicolas ◽  
Pierre Archirel ◽  
Anne Boutin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bulk Water ◽  
Excess Electron ◽  
Dynamics Simulations
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