Δημοσιεύσεις

Project Acronym: Multiclc
Title: Multiscale Simulations of Crystalline and Liquid-Crystalline Systems
Affiliation: national technical university of athens
Pi: Theodorou Dorou,
Research Field: chemical sciences and materials

Atomistic and Coarse-grained Simulations of Hexabenzocoronene Crystals
by G Ziogos, G Megariotis and D N Theodorou
Abstract:
This study concerns atomistic and coarse-grained Molecular Dynamics simulations of pristine hexabenzocoronene (HBC) molecular crystals. HBC is a symmetric graphene flake of nanometric size that falls in the category of polyaromatic hydrocarbons, finding numerous applications in the field of organic electronics. The HBC molecule is simulated in its crystalline phase initially by means of an all-atom representation, where the molecules self- organize into well aligned molecular stacks, which in turn create a perfect monoclinic molecular crystal. The atomistic model reproduces fairly well the structural experimental properties and thus can be used as a reliable starting point for the development of a coarsegrained model following a bottom-up approach. The coarse-grained model is developed by applying Iterative Boltzmann Inversion, a systematic coarse-graining method which reproduces a set of target atomistic radial distribution functions and intramolecular distributions at the coarser level of description. This model allows the simulation of HBC crystals over longer time and length scales. The crystalline phase is analyzed in terms of the Saupe tensor and thermomechanical properties are probed at the atomistic level.
Reference:
Atomistic and Coarse-grained Simulations of Hexabenzocoronene Crystals (G Ziogos, G Megariotis and D N Theodorou), In Journal of Physics: Conference Series, volume 738, 2016.
Bibtex Entry:
@article{1742-6596-738-1-012019,
 author = {G Ziogos and G Megariotis and D N Theodorou},
 title = {Atomistic and Coarse-grained Simulations of Hexabenzocoronene Crystals},
 journal = {Journal of Physics: Conference Series},
 volume = {738},
 number = {1},
 pages = {012019},
 url = {http://stacks.iop.org/1742-6596/738/i=1/a=012019},
 doi = {10.1088/1742-6596/738/1/012019},
 year = {2016},
 bibyear = {2016},
 abstract = {This study concerns atomistic and coarse-grained Molecular Dynamics simulations of pristine hexabenzocoronene (HBC) molecular crystals. HBC is a symmetric graphene flake of nanometric size that falls in the category of polyaromatic hydrocarbons, finding numerous applications in the field of organic electronics. The HBC molecule is simulated in its crystalline phase initially by means of an all-atom representation, where the molecules self- organize into well aligned molecular stacks, which in turn create a perfect monoclinic molecular crystal. The atomistic model reproduces fairly well the structural experimental properties and thus can be used as a reliable starting point for the development of a coarsegrained model following a bottom-up approach. The coarse-grained model is developed by applying Iterative Boltzmann Inversion, a systematic coarse-graining method which reproduces a set of target atomistic radial distribution functions and intramolecular distributions at the coarser level of description. This model allows the simulation of HBC crystals over longer time and length scales. The crystalline phase is analyzed in terms of the Saupe tensor and thermomechanical properties are probed at the atomistic level.},
}