Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field,Molecular Systems Design & Engineering

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Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2021-4-29 , DOI: 10.1039/d1me00021g
Maziar Fayaz-Torshizi _{1,

2,

3,

4} , Erich A. Müller _{1,

2,

3,

4}

Affiliation

A methodology is outlined to parametrize coarse grained molecular models for the molecular dynamics simulation of liquid crystalline bolaamphiphiles (BAs). We employ a top down approach based on the use of the Statistical Associating Fluid Theory (SAFT) that provides a robust and transferable set of building blocks from the fitting of thermophysical properties of smaller molecules. The model is employed to characterise symmetric and asymmetric swallow-tailed BAs and to compare them with an isomeric T-shaped BA. Branching of the side chain of the BAs, leading to the swallow-tailed geometry generates a richness in the number and morphology of liquid crystal mesophases. The simulations elucidate some of the intriguing results observed in experiments.

中文翻译：

利用SAFT-γMie力场研究多亲疏甲两亲分子自组装的粗粒动力学

概述了一种方法，可以对用于液晶博拉两亲分子（BAs）的分子动力学模拟的粗粒分子模型进行参数化。我们基于统计关联流体理论（SAFT）的使用采用了一种自上而下的方法，该方法通过拟合较小分子的热物理性质提供了一组可靠且可转移的构建基块。该模型用于表征对称和不对称的燕尾BA，并将其与异构T形BA进行比较。BAs的侧链分支，导致燕尾状的几何形状，在液晶中间相的数量和形态上产生了丰富的信息。这些模拟阐明了在实验中观察到的一些有趣的结果。

更新日期：2021-04-29

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