@article{oai:teapot.lib.ocha.ac.jp:00004947, author = {吉田, 真史 and 瀬尾, 倫子 and 堀, 佳也子 and 鳥海, 弥和 and YOSHIDA, Masafumi and SEO, Noriko and HORI, Kayako and TORIUMI, Hirokazu}, issue = {2000}, journal = {日本液晶学会討論会講演予稿集}, month = {Oct}, note = {application/pdf, 学術雑誌論文, 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.}, pages = {7--8}, title = {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}, year = {2000} }