Molecular dynamics simulations of H2 adsorption in tetramethyl ammonium lithium phthalocyanine crystalline structures

Journal of Physical Chemistry B

Volumn 112, Issue 49, 2008, Pages 15775-15782

  Lamonte, Kevin ^a   Gualdrón, Diego A Gómez ^a   Cabrales Navarro, Fredy A ^a   Scanlon, Lawrence G ^b   Sandi, Giselle ^c   Feld, William ^d   Balbuena, Perla B ^a  

^a Texas AandM University   (United States)

^b AIR FORCE RESEARCH LABORATORY   (United States)

^c ARGONNE NATIONAL LABORATORY   (United States)

^d WRIGHT STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; AMMONIUM COMPOUNDS; ATMOSPHERIC TEMPERATURE; ATOMS; BINDING SITES; CARBON NANOTUBES; DENSITY FUNCTIONAL THEORY; DYNAMICS; FLOW INTERACTIONS; GAS ADSORPTION; HYDROGEN; HYDROGEN STORAGE; LITHIUM; MOLECULAR DYNAMICS; NEGATIVE IONS; NUCLEAR ENERGY; PHASE SEPARATION; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SIZE DISTRIBUTION;

ADSORPTION PROCESSES; COMPLEX ANIONS; CONTRIBUTING FACTORS; CRYSTALLINE STRUCTURES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIPOLE INTERACTIONS; FORCE FIELDS; HYDROGEN ADSORPTIONS; LITHIUM PHTHALOCYANINES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR HYDROGENS; MOLECULAR PLANES; MOLECULAR SITES; POTENTIAL MATERIALS; SPATIAL DISTRIBUTION OF; TETRA METHYLS;

BINDING ENERGY;

EID: 58149269260     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8050998     Document Type: Article

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