Multiscale simulations of hexa-peri-hexabenzocoronene and hexa-n-dodecyl-hexa-peri-hexabenzocoronene

Journal Article · Thu Dec 31 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4938977· OSTI ID:22499196

Megariotis, Grigorios; Ziogos, Orestis G.; Theodorou, Doros N. ^[1]

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1. School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechniou, Zografou Campus, Athens 15780 (Greece)

This study concerns atomistic and coarse-grained molecular dynamics simulations of two disk-shaped molecules in the crystalline phase. The coarse-grained models were developed by applying the Iterative Boltzmann Inversion method which is a systematic coarse-graining method. In particular, a set of radial distribution functions and intramolecular distributions are reproduced at the coarse-grained level. Before applying coarse-graining, a reliable atomistic model was developed to reproduce the main experimental properties of these molecules. The crystalline phases are analyzed in terms of the Saupe ordering tensor.

• OSTI ID: 22499196
• Journal Information: AIP Conference Proceedings, Vol. 1702, Issue 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BOLTZMANN EQUATION
CRYSTALS
DISTRIBUTION FUNCTIONS
ITERATIVE METHODS
MOLECULAR DYNAMICS METHOD
MOLECULES
SIMULATION
SPATIAL DISTRIBUTION
TENSORS