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
書誌事項
- タイトル別名
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- Molecular Dynamics Simulation of Biphenyl Ester Liquid Crystals
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説明
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.
収録刊行物
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- 日本液晶学会討論会講演予稿集
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日本液晶学会討論会講演予稿集 2000 (0), 7-8, 2000
一般社団法人 日本液晶学会
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詳細情報 詳細情報について
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- CRID
- 1390282680662645632
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- NII論文ID
- 110001494407
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- NII書誌ID
- AA11639022
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- ISSN
- 24325988
- 18803490
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- HANDLE
- 10083/4691
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- IRDB
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可