Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal system: insights from dissipative particle dynamics simulations.
Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal system: insights from dissipative particle dynamics simulations.
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DOI：
10.1039/c4cp03092c
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发表时间：
2014-10
期刊：
影响因子：
--
通讯作者：
M. Walker;A. Masters;M. Wilson
中科院分区：
文献类型：
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作者：
M. Walker;A. Masters;M. Wilson
用耗散粒子动力学(DPD)方法对聚乙二醇官能化芳香族(三苯)核组成的非离子色调体系TP6EO2M进行了DPD模拟。模拟结果表明，在低浓度下，络合物分子在溶液中自组装形成单分子堆栈，在较高浓度下形成向列型中间相，在浓度较高的区域形成柱状相。所使用的模拟模型允许研究非常大的系统大小，包括数千个粒子。这首次提供了通过模拟来研究色相行为的机会，而不受系统大小的严格限制。在低浓度限制下，模拟显示了可以获得结合能的近似等键缔合，从而允许模拟被调整以重现真实实验系统的行为。
Results are presented from a dissipative particle dynamics (DPD) simulation of a model non-ionic chromonic system, TP6EO2M, composed of a poly(ethylene glycol) functionalised aromatic (triphenylene) core. The simulations demonstrate self-assembly of chromonic molecules to form single molecule stacks in solution at low concentrations, the formation of a nematic mesophase at higher concentrations and a columnar phase in the more concentrated regime. The simulation model used allows very large system sizes, of many thousands of particles, to be studied. This provides, for the first time, an opportunity to study chromonic phase behaviour by simulation without severe restrictions imposed by system size. In the low concentration limit, the simulations demonstrate approximate isodesmic association from which a binding energy can be obtained, allowing the simulations to be tuned to reproduce the behaviour of the real experimental system.