ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia

Journal of Physical Chemistry A

Volumn 112, Issue 14, 2008, Pages 3133-3140

  Van Duin, Add C T ^a   Merinov, Boris V ^a   Jang, Seung Soon ^a   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

(E ,2E) THEORY; AMERICAN CHEMICAL SOCIETY (ACS); CLUSTER SYSTEMS; CONDENSED PHASE; CRITICAL FUNCTIONS; EXPERIMENTAL RESULTS; FIRST-PRINCIPLES; FUEL CELL APPLICATIONS; HIGH TEMPERATURE (HT); IN-SILICO; ION TRANSPORTS; MOLECULAR-DYNAMICS (MD) SIMULATIONS; OXYGEN IONS; OXYGEN-ION DIFFUSION; QUANTUM-MECHANICAL (QM); REACTIVE FORCE FIELDS; SOLID-OXIDE FUEL CELL (SOFC); TRANSPORT PROCESSES; YTTRIA STABILIZED ZIRCONIA (3Y TZP);

CATALYSIS; CATALYSTS; CELL MEMBRANES; DIRECT ENERGY CONVERSION; DYNAMICS; ELECTRIC BATTERIES; ELECTROCHEMISTRY; FUEL CELLS; IONS; MOLECULAR DYNAMICS; MOLECULAR OXYGEN; NICKEL; OPTIMIZATION; OXYGEN; PLATINUM; PNEUMATIC CONTROL EQUIPMENT; QUANTUM CHEMISTRY; SOLID STATE PHYSICS; YTTRIA STABILIZED ZIRCONIA; YTTRIUM ALLOYS; YTTRIUM METALLOGRAPHY; ZIRCONIA;

SOLID OXIDE FUEL CELLS (SOFC);

ELECTROLYTE; OXIDE; OXYGEN; YTTRIA; YTTRIUM; ZIRCONIUM; ZIRCONIUM OXIDE;

ARTICLE; ARTIFICIAL MEMBRANE; CHEMICAL MODEL; CHEMISTRY; DIFFUSION; ELECTROCHEMISTRY; ELECTRODE; ION TRANSPORT; METABOLISM; QUANTUM THEORY; THERMODYNAMICS;

DIFFUSION; ELECTROCHEMISTRY; ELECTRODES; ELECTROLYTES; ION TRANSPORT; MEMBRANES, ARTIFICIAL; MODELS, CHEMICAL; OXIDES; OXYGEN; QUANTUM THEORY; THERMODYNAMICS; YTTRIUM; ZIRCONIUM;

EID: 42649107775     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp076775c     Document Type: Article

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