TY - DATA T1 - Molecular Dynamics Simulation Study of the Influence of Chirality on the Stability of the Smectic Q Liquid Crystal Phase PY - 2008/07/24 AU - Makoto Yoneya AU - Takahiro Yamamoto AU - Isa Nishiyama AU - Hiroshi Yokoyama UR - https://acs.figshare.com/articles/journal_contribution/Molecular_Dynamics_Simulation_Study_of_the_Influence_of_Chirality_on_the_Stability_of_the_Smectic_Q_Liquid_Crystal_Phase/2925580 DO - 10.1021/jp712121v.s001 L4 - https://ndownloader.figshare.com/files/4624039 KW - intramolecular potentials KW - smectic Q KW - dichiral molecule KW - crystal phase KW - SmQ phase KW - chiral sensitivity KW - simulation results KW - II KW - M 7BBM KW - racemic mixture systems KW - Smectic Q Liquid Crystal PhaseThe structure KW - 100 ns MD KW - Molecular Dynamics Simulation Study KW - Negative values KW - model SmQ structure N2 - The structure of smectic Q (SmQ) liquid crystal phase consisting of a dichiral molecule, called M7BBM7, was studied by submicrosecond molecular dynamics (MD) simulation. A detailed atomic model was used to study the stability of a model SmQ structure proposed by Levelut et al. (Levelut, A.-M.; Hallouin, E.; Bennemenn, D.; Heppke, G.; Lotzsch, D. J. Phys. II 1997, 7, 981) and its difference between (S,S)-, (S,R)-M7BBM7 and racemic mixture systems. Negative values of the fourth-rank orientational order parameter (⟨P4⟩), which characterize the model SmQ structure, were stably kept up to a 100 ns MD run only in the (S,S)-M7BBM7 system and lost in the other systems. The results correspond well to the marked chiral sensitivity in real systems where only the (S,S)-M7BBM7 system (among the three above-mentioned systems) shows the SmQ phase. Our simulation results imply that the asymmetric intramolecular potentials and resultant chirality-dependent molecular conformations are primarily responsible for keeping the negative values of ⟨P4⟩ and the model SmQ structure. ER -