Grand canonical molecular dynamics simulations of Cu-Au nanoalloys in thermal equilibrium using reactive ANN potentials

Computational Materials Science

Volumn 110, Issue , 2015, Pages 20-28

  Artrith, Nongnuch ^a   Kolpak, Alexie M ^a  

^a Massachusetts Institute of Technology   (United States)

Author keywords

Artificial neural network; Cu Au alloy; Density functional theory; Grand canonical molecular dynamics; Monte Carlo; Thermal equilibrium

Indexed keywords

CARBON; CARBON DIOXIDE; CATALYST ACTIVITY; COMPUTATION THEORY; COPPER ALLOYS; FUEL CELLS; GROUND STATE; INTELLIGENT SYSTEMS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NANOPARTICLES; NEURAL NETWORKS; PROTON EXCHANGE MEMBRANE FUEL CELLS (PEMFC); STRUCTURE (COMPOSITION); TEMPERATURE DISTRIBUTION; THERMODYNAMICS;

CARBON DIOXIDE CONVERSIONS; COMPUTATIONAL INVESTIGATION; EQUILIBRIUM COMPOSITIONS; GRAND CANONICAL; GROUND STATE CONFIGURATION; MOLECULAR DYNAMICS SIMULATIONS; SUSTAINABLE ENERGY TECHNOLOGY; THERMAL EQUILIBRIUMS;

DENSITY FUNCTIONAL THEORY;

EID: 84939219377     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2015.07.046     Document Type: Article

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