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Acceleration of Liquid-Crystalline Phase Transition Simulations Using Selectively Scaled and Returned Molecular Dynamics
journal contribution
posted on 2020-07-02, 22:31 authored by Ryoma Sasaki, Yoshihiro Hayashi, Susumu KawauchiThe
molecular dynamics (MD) technique to accelerate simulation
of phase transition to liquid-crystalline (LC) phases is demonstrated
on the model LC system 4-octyl-4′-cyanobiphenyl (8CB) smectic
A phase. Simulation of a phase transition to a smectic phase is challenging
because an intrinsically long simulation time and large system size
are required owing to the high order and low onset temperature. Acceleration
of the simulated transition of 8CB to the smectic A phase was ultimately
achieved by selectively weakening the intermolecular Lennard–Jones
interaction of alkyl chains and then returning the scaled interaction
to the unscaled one. The total time needed to form the smectic A phase
using selectively scaled and returned molecular dynamics (ssrMD) was
five times shorter than that when using unscaled MD. Formation of
the smectic A phase occurred only when induced polarization from the
antiparallel dipole dimer point charge was included in the simulation.
The use of ssrMD presented herein is anticipated to accelerate the
theoretical development of self-assembled organic materials containing
both rigid and flexible moieties, including LC materials.