Predicting the Conditions for Homeotropic Anchoring of Liquid Crystals at a Soft Surface. 4-n-Pentyl-4'-cyanobiphenyl on Alkylsilane Self-Assembled Monolayers.
Predicting the Conditions for Homeotropic Anchoring of Liquid Crystals at a Soft Surface. 4-n-Pentyl-4'-cyanobiphenyl on Alkylsilane Self-Assembled Monolayers.
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DOI：
10.1021/acsami.6b16438
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发表时间：
2017-03
影响因子：
9.5
通讯作者：
O. M. Roscioni;L. Muccioli;C. Zannoni
中科院分区：
文献类型：
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作者：
O. M. Roscioni;L. Muccioli;C. Zannoni
我们利用原子分子动力学模拟研究了向列液晶4-n-戊基-4'-氰联苯（5CB）在由十八烷基和/或己基三氯硅烷（OTS和HTS）附着在玻璃态二氧化硅上形成的自组装单层（sam）上的排列。我们发现，由于5CB分子渗透到单分子层中，也消除了OTS SAM的倾斜，因此在全覆盖时，OTS呈现平面排列，而在部分覆盖时，OTS呈现中间状态。HTS和OTS的二元混合物反而诱导了同向取向（即垂直）排列。并与现有实验文献进行了比较。
We have studied, using atomistic molecular dynamics simulations, the alignment of the nematic liquid-crystal 4-n-pentyl-4'-cyanobiphenyl (5CB) on self-assembled monolayers (SAMs) formed from octadecyl- and/or hexyltrichlorosilane (OTS and HTS) attached to glassy silica. We find a planar alignment on OTS at full coverage and an intermediate situation at partial OTS coverage because of the penetration of 5CB molecules into the monolayer, which also removes the tilt of the OTS SAM. Binary mixtures of HTS and OTS SAMs instead induce homeotropic (i.e., perpendicular) alignment. A comparison with the existing experimental literature is provided.