2015/10/10 by Saientan Bag, Vishal Maingi, Prabal K Maiti +6
Biochemistry, Genetics and Molecular Biology · Chemistry · Engineering · Materials Science · Physics and Astronomy · #Chemical physics #Chemistry #Columnar phase #Crystallography #Discotic liquid crystal #Lipid Membrane Structure and Behavior #Liquid Crystal Research Advancements #Liquid crystal #Liquid crystalline #Materials science #Molecule #Optoelectronics #Organic Electronics and Photovoltaics #Organic chemistry #Phase (matter) #cond-mat.soft #physics.atm-clus #physics.chem-ph
paper · pdf · doi:10.1063/1.4932373
arxiv created 2015/10/10 · openalex publication_date 2015/10/12 · arxiv updated 2015/10/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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° having an average inter-molecular separation of ∼5 Å. Interestingly, we find an overall tilt angle of 43° 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.