Development of a reactive force field for iron-oxyhydroxide systems

Journal of Physical Chemistry A

Volumn 114, Issue 21, 2010, Pages 6298-6307

  Aryanpour, Masoud ^a   Van Duin, Adri C T ^b,c   Kubicki, James D ^d  

^a Stanford University   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c The Pennsylvania State University   (United States)

^d NONE

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL FORCE FIELDS; EXPERIMENTAL MEASUREMENTS; FORCE FIELDS; IRON MINERALS; IRON OXYHYDROXIDES; LATTICE PARAMETERS; MOLECULAR DYNAMICS SIMULATIONS; PARAMETRIZATIONS; QUANTUM CALCULATION; REACTIVE FORCE FIELD; STRUCTURE AND ENERGETICS; TEST CASE; WATER INTERACTIONS;

COMPUTER SIMULATION; IRON OXIDES; MOLECULAR DYNAMICS; REACTION KINETICS;

REDOX REACTIONS;

EID: 77952959986     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp101332k     Document Type: Article

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