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Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained model

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Abstract

Size and chain length effects on structural behaviors of liquid crystal nanoclusters were examined by a coarse-grained model and the configurational-bias Monte Carlo (CBMC) simulation. The nanoclusters investigated in this study are composed of the biphenylcyclohexane-based BCH5H liquid crystal molecule and its derivatives. Results of the study show that the average energy decreases (i.e., more negative) as the cluster size (i.e., the number of molecules) increases. With the increasing cluster size, the equilibrium conformation of the nanocluster changes gradually from a pipe-like structure (for the smaller systems) to a ball-like cluster (for the larger systems). The order parameter of the system reduces with the transition of the equilibrium conformation. Regarding the chain length effect, the pipe-like equilibrium conformation (for the smaller systems) was observed more close to a pipe as the length of the tail alkyl chain of the derivatives extended. However, due to the flexibility of the tail alkyl chain, the pipe conformation of the system deflects slightly about its cyclohexyl group as the tail extends further.

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Acknowledgments

The authors gratefully acknowledge the support provided to this study by the National Science Council of the Republic of China under Project Grant No. NSC 96-2221-E-344-003 and NSC96-2628-E-110-005-MY2. The authors also thank the editor and referees for their helpful recommendations to make this paper more readable.

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Authors and Affiliations

  1. Department of Aircraft Engineering, Air Force Institute of Technology, Kaohsiung, 82047, Taiwan, Republic of China

    Ming-Liang Liao

  2. Department of Mechanical and Electro-Mechanical Engineering, National Sun-Yat-Sen University, Kaohsiung, 80424, Taiwan, Republic of China

    Shin-Pon Ju, Chun-Yi Chang & Wei-Lin Huang

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  1. Ming-Liang Liao
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Correspondence to Shin-Pon Ju.

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Liao, ML., Ju, SP., Chang, CY. et al. Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained model. J Mol Model 18, 2321–2331 (2012). https://doi.org/10.1007/s00894-011-1254-6

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  • DOI: https://doi.org/10.1007/s00894-011-1254-6

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