Implementation of a Morse potential to model hydroxyl behavior in phyllosilicates

Journal of Chemical Physics

Volumn 130, Issue 13, 2009, Pages

  Greathouse, Jeffery A ^a   Durkin, Justin S ^a   Larentzos, James P ^a   Cygan, Randall T ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATIONS; AQUEOUS SOLUTIONS; ATOMIC TRAJECTORIES; BULK STRUCTURES; CHEMICAL SYSTEMS; CLASSICAL FORCE FIELDS; CLASSICAL SIMULATIONS; EXPERIMENTAL VALUES; FORCE FIELDS; HARMONIC POTENTIALS; HIGH FREQUENCIES; MOLECULAR SIMULATIONS; MONTMORILLONITE CLAYS; MORSE POTENTIALS; O-H BONDS; OCTAHEDRAL SHEETS; POWER-SPECTRA; VIBRATIONAL BEHAVIORS;

ATOMIC SPECTROSCOPY; DYNAMICS; HYDRATES; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; PHASE INTERFACES; POWER SPECTRUM; SILICATE MINERALS; SODIUM; SPECTRUM ANALYSIS;

CLAY MINERALS;

ALUMINUM SILICATE; HYDROXYL RADICAL; SILICATE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION;

ALUMINUM SILICATES; COMPUTER SIMULATION; HYDROXYL RADICAL; MODELS, MOLECULAR; SILICATES;

EID: 64549099792     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3103886     Document Type: Article

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