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

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.
Authors:
; ;  [1]
  1. School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechniou, Zografou Campus, Athens 15780 (Greece)
Publication Date:
OSTI Identifier:
22499196
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BOLTZMANN EQUATION; CRYSTALS; DISTRIBUTION FUNCTIONS; ITERATIVE METHODS; MOLECULAR DYNAMICS METHOD; MOLECULES; SIMULATION; SPATIAL DISTRIBUTION; TENSORS