Molecular Dynamics Simulation of Biphenyl Ester Liquid Crystals
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- YOSHIDA Masafumi
- Musashi Institute of Technology
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- SEO Noriko
- Department of Chemistry, Ochanomizu University
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- HORI Kayako
- Department of Chemistry, Ochanomizu University
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- TORIUMI Hirokazu
- Department of Chemistry, The University of Tokyo
Bibliographic Information
- Other Title
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- 1A04 液晶性ビフェニルエステル類の分子動力学シミュレーション
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Description
Molecular orbital (MO) calculation and molecular dynamics (MD) simulation were carried out for a set of smectic liquid crystalline molecules, 8O-O8 (4-octyloxyphenyl-4'-octyloxybiphenyl-4-carboxylate) and 8O-8 (4-octylphenyl-4'-octyloxybiphenyl-4-carboxylate), to understand the molecular origin of different crystalline structure formation and to predict their conformational property in liquid crystalline phases. The results of MO and MD analyses indicate that the structure of 8O-O8 and 8O-8 in crystalline phase is essentially determined by intramolecular interactions and the experimentally observed structure is chosen as a consequence of intermolecular packing constraints.
Journal
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- Proceedings of Japanese Liquid Crystal Society Annual meeting
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Proceedings of Japanese Liquid Crystal Society Annual meeting 2000 (0), 7-8, 2000
THE JAPANESE LIQUID CRYSTAL SOCIETY
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Keywords
Details 詳細情報について
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- CRID
- 1390282680662645632
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- NII Article ID
- 110001494407
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- NII Book ID
- AA11639022
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- ISSN
- 24325988
- 18803490
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- HANDLE
- 10083/4691
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- Text Lang
- ja
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- Data Source
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- JaLC
- IRDB
- CiNii Articles
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- Abstract License Flag
- Disallowed