Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches
Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches
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开发有色液晶的新粗粒度模型：自上而下方法的见解
DOI：
10.1080/02678292.2017.1342005
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发表时间：
2017
期刊：
影响因子：
2.2
通讯作者：
Potter T
中科院分区：
文献类型：
--
作者：
Potter T
Twotop-downcoarse-grained molecular simulation models for a chromonic liquid crystal, 3,6,7,10,11-hexa-(1,4,7-trioxa-octyl)-triphenylene, are tested. We use an extension of the well-known MARTINI model and develop a new coarse-grained model based on statistical associating fluid theory (SAFT)-γ perturbation theory. For both models, we demonstrate self-assembly in the isotropic phase of the chromonic and we test the effectiveness of both models in terms of the structures of the chromonic aggregates that are produced in solution and the thermodynamics of association. The latter is tested by calculations of the potential of mean force for dimers in solution, which measures the strength of molecular association. SAFT-γ provides valuable insights into the thermodynamics of assembly. Exploration of a range of interactions between unlike sites demonstrates that chromonic self-assembly only occurs in a small parameter space where the hydrophilic–lipophilic balance between aromatic core and ethylene oxide chains is optimal. Outside of this balance, chromonic self-assembly is replaced by the formation of conglomerates of molecules or short stacks.
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