Atomistic models for disordered nanoporous carbons using reactive force fields

Microporous and Mesoporous Materials

Volumn 154, Issue , 2012, Pages 24-37

  Palmer, Jeremy C ^a   Gubbins, Keith E ^a  

^a North Carolina State University   (United States)

Author keywords

Adsorption; Molecular dynamics; Molecular simulation; Monte Carlo; Nanoporous carbon

Indexed keywords

ATOMISTIC MODELS; ATOMISTIC SIMULATIONS; CURRENT LIMITATION; DIFFRACTION DATA; DISORDERED CARBON; EXPERIMENTAL METHODS; ILLUSTRATIVE EXAMPLES; MOLECULAR DYNAMICS METHODS; MOLECULAR SIMULATIONS; MONTE CARLO; NANOPOROUS CARBONS; PREDICTIVE CAPABILITIES; REACTIVE FORCE FIELD; REVERSE MONTE CARLO METHOD; STATE-OF-THE-ART APPROACH; STRUCTURAL MODELS; STRUCTURAL MORPHOLOGY; STRUCTURE-FUNCTION RELATIONSHIP; SYNTHESIS TEMPERATURES;

ADSORPTION; AMORPHOUS MATERIALS; CARBON CAPTURE; CHEMICAL BONDS; MODEL STRUCTURES; MOLECULAR DYNAMICS; POROUS MATERIALS; STATISTICAL MECHANICS;

MONTE CARLO METHODS;

EID: 84857918110     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2011.08.017     Document Type: Article

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