Atomistic computer simulations on large ensembles of high-molecular-weight polyaromatic hydrocarbons: The influence of molecular shape on carbonaceous mesophase

Computational Materials Science

Volumn 49, Issue 1 SUPPL., 2010, Pages

  Khanna, R ^a   Waters, A M ^a   Sahajwalla, V ^a  

^a UNIVERSITY OF NEW SOUTH WALES   (Australia)

Author keywords

Atomistic; Computer simulations; Mesophase; Nanocarbons

Indexed keywords

ATOMISTIC COMPUTER SIMULATION; BULK PHASIS; CARBONACEOUS MESOPHASES; COLUMNAR PHASE; DISCOTIC MOLECULES; DISCOTICS; EXPERIMENTAL STUDIES; GAY-BERNE; HIGH MOLECULAR WEIGHT; ISOBARIC-ISOTHERMAL; MESOPHASE FORMATION; MESOPHASES; MOLECULAR MODELLING; MOLECULAR POTENTIAL; MOLECULAR SHAPES; MONTE CARLO TECHNIQUES; NANOCARBONS; ORIENTATIONAL ORDERS; PAIR POTENTIAL; PARAMETRIC STUDY; PHASE BEHAVIOUR; POLYAROMATIC HYDROCARBONS; POTENTIAL PARAMETERS; ROTATIONAL MOTION; ROTATIONAL MOVEMENT; SMALL CLUSTERS; STRUCTURAL FEATURE; TEMPERATURE SIMULATIONS;

COMPUTATIONAL CHEMISTRY; COMPUTATIONAL METHODS; HYDROCARBONS; MOLECULES; MONTE CARLO METHODS; NEMATIC LIQUID CRYSTALS;

COMPUTER SIMULATION;

EID: 77955423907     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.02.046     Document Type: Article

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