دورية أكاديمية
Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB
| العنوان: | Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB |
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| المؤلفون: | Wilson, Mark R., Yu, Gary |
| المصدر: | Crystals, 2023, Vol.13(3) [Peer Reviewed Journal] |
| بيانات النشر: | MDPI |
| سنة النشر: | 2023 |
| المجموعة: | Durham University: Durham Research Online |
| الوصف: | In recent years, a number of achiral liquid crystal dimer molecules have been shown to exhibit nematic–nematic phase transitions. The lower temperature phase has been identified as the NTB phase, which demonstrates emergent chirality in the spontaneous formation of a heliconical structure. Recent fully atomistic simulations of the molecule CB7CB (1,7-bis-4-(4′ -cyanobiphenyl) heptane), a dimer with an odd number of carbon spacers between the mesogenic parts of the molecule, have captured the NTB –N–I phase sequence, providing a picture of the order at a molecular level. In this paper, we use atomistic simulations of CB7CB to develop a coarse-grained model using systematic coarse graining in the NTB phase. We use both force matching (in the form of the MS-CG method) and iterative Boltzmann inversion (IBI) methodologies. Both techniques capture the heliconical order within the NTB phase. Moreover, the model developed via force matching is shown to provide an excellent representation of the atomistic simulation reference model and, remarkably, demonstrates good transferability across temperatures, allowing the NTB –N and N–I phase transitions to be simulated. We also compare results with those of a Martini 3-based coarse-grained model. |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | unknown |
| تدمد: | 2073-4352 |
| العلاقة: | dro:38549; http://dro.dur.ac.uk/38549Test/; https://doi.org/10.3390/cryst13030502Test; http://dro.dur.ac.uk/38549/1/38549.pdfTest |
| DOI: | 10.3390/cryst13030502 |
| الإتاحة: | https://doi.org/10.3390/cryst13030502Test http://dro.dur.ac.uk/38549Test/ http://dro.dur.ac.uk/38549/1/38549.pdfTest |
| حقوق: | © 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). |
| رقم الانضمام: | edsbas.8C8B283F |
| قاعدة البيانات: | BASE |
Full Text Finder | تدمد: | 20734352 |
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| DOI: | 10.3390/cryst13030502 |