@article{ISI:000362971600032,
 abstract = {Using atomistic molecular dynamics simulation, we study the discotic
columnar liquid crystalline (LC) phases formed by a new organic compound
having hexa-peri-Hexabenzocoronene (HBC) core with six pendant
oligothiophene units recently synthesized by Nan Hu et al. [Adv.
Mater. 26, 2066 (2014)]. This HBC core based LC phase was shown to have
electric field responsive behavior and has important applications in
organic electronics. Our simulation results confirm the hexagonal
arrangement of columnar LC phase with a lattice spacing consistent with
that obtained from small angle X-ray diffraction data. We have also
calculated various positional and orientational correlation functions to
characterize the ordering of the molecules in the columnar arrangement.
The molecules in a column are arranged with an average twist of 25
degrees having an average inter-molecular separation of similar to 5
angstrom. Interestingly, we find an overall tilt angle of 43 degrees
between the columnar axis and HBC core. We also simulate the charge
transport through this columnar phase and report the numerical value of
charge carrier mobility for this liquid crystal phase. The charge
carrier mobility is strongly influenced by the twist angle and average
spacing of the molecules in the column. (C) 2015 AIP Publishing LLC.},
 article-number = {144505},
 author = {Bag, Saientan and Maingi, Vishal and Maiti, Prabal K. and Yelk, Joe and
Glaser, Matthew A. and Walba, David M. and Clark, Noel A.},
 doi = {10.1063/1.4932373},
 eissn = {1089-7690},
 issn = {0021-9606},
 journal = {JOURNAL OF CHEMICAL PHYSICS},
 month = {OCT 14},
 number = {14},
 orcid-numbers = {Clark, Noel A./0000-0001-9301-5540
Maingi, Vishal/0000-0003-3861-7973
Glaser, Matthew/0000-0002-8366-5598
Maiti, Prabal/0000-0002-9956-1136},
 researcherid-numbers = {Clark, Noel A./E-9011-2010
Clark, Noel/AAP-9116-2020
Maingi, Vishal/AAH-8083-2019
Glaser, Matthew/H-2345-2016
Maiti, Prabal/B-6335-2009},
 times-cited = {14},
 title = {Molecular structure of the discotic liquid crystalline phase of
hexa-peri-hexabenzocoronene/oligothiophene hybrid and their charge
transport properties},
 unique-id = {ISI:000362971600032},
 volume = {143},
 year = {2015}
}