Acceleration of Liquid-Crystalline Phase Transition Simulations Using Selectively Scaled and Returned Molecular Dynamics.,Journal of Chemical Information and Modeling

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Acceleration of Liquid-Crystalline Phase Transition Simulations Using Selectively Scaled and Returned Molecular Dynamics.
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2020-06-17 , DOI: 10.1021/acs.jcim.0c00239
Ryoma Sasaki _{1,

2} , Yoshihiro Hayashi ₁ , Susumu Kawauchi _{1,

2,

3}

Affiliation

The 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.

中文翻译：

使用选择性缩放和返回的分子动力学加速液晶相转变模拟。

在模型LC系统4-辛基-4'-氰基联苯（8CB）近晶A相上证实了分子动力学（MD）技术，可加快相向液晶（LC）相转变的模拟。相变到近晶相的模拟具有挑战性，因为由于高阶和低起始温度，本质上需要较长的模拟时间和较大的系统尺寸。最终，通过有选择地削弱烷基链的分子间Lennard-Jones相互作用，然后使按比例缩放的相互作用返回到未按比例缩放的相互作用，最终加速了8CB向近晶A相的模拟转变。使用选择性缩放和返回的分子动力学（ssrMD）形成近晶A相所需的总时间比使用未缩放的MD所需的总时间短五倍。仅当在模拟中包括来自反平行偶极二聚体点电荷的感应极化时，才会发生近晶A相的形成。预期本文提出的ssrMD的使用将加速包括LC材料在内的同时包含刚性和挠性部分的自组装有机材料的理论发展。

更新日期：2020-07-27

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