Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates

Scientific Modeling and Simulation SMNS

Volumn 15, Issue 1-3, 2008, Pages 187-206

  Monteferrante, Michele ^a   Bonella, Sara ^b,c   Meloni, Simone ^b   Vanden Eijnden, Eric ^d   Ciccotti, Giovanni ^b,c  

^a UNIVERSITÀ DI ROMA LA SAPIENZA   (Italy)

^b SAPIENZA UNIVERSITY OF ROME   (Italy)

^c ACCADEMIA NAZIONALE DEI LINCEI   (Italy)

^d NEW YORK UNIVERSITY   (United States)

Author keywords

Activated processes; Free energy reconstruction; Hydrogen storage; Radial basis reconstruction; Single sweep method; Sodium Alanates; String method; TAMD

Indexed keywords

ACTIVATED PROCESS; ACTIVATED PROCESSES; RADIAL BASIS; SODIUM ALANATES; STRING METHODS; SWEEP METHOD;

DIFFUSION; FREE ENERGY; HYDROGEN; MOLECULAR DYNAMICS; REACTION KINETICS; REPAIR; SODIUM;

HYDROGEN STORAGE;

EID: 68949115411     PISSN: 18748554     EISSN: 18748562     Source Type: Journal    
DOI: 10.1007/s10820-008-9097-x     Document Type: Article

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