A theoretical prediction of helical twisting powers of rigid chiral molecules based on molecular dynamics simulation

2018 Fiscal Year Final Research Report

• Project/Area Number: 16K21353
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Mathematical physics/Fundamental condensed matter physics; Physical chemistry
• Research Institution: Kitasato University
• Principal Investigator: WATANABE Go 北里大学, 理学部, 助教 (80547076)
• Research Collaborator: YOSHIDA Jun
• Project Period (FY): 2016-04-01 – 2019-03-31
• Keywords: 分子動力学 / 液晶 / らせん誘起力 / キラリティ

Outline of Final Research Achievements

Nematic liquid crystals (LCs) are known to transform into chiral nematic LCs with nanoscale helical structures upon doping with enantiomeric compounds (called chiral dopants). While a number of chiral compounds that are both organic and inorganic have been synthesized, it is still difficult to design the chiral dopant molecules exhibiting the chiral nematics having desired physical properties. In this study, we developed a theoretical approach with molecular dynamics simulation to calculate the values of helical twisting powers and confirm its validity for chiral metal complexes that have rigid chiral linkage.

Free Research Field

ソフトマター物理学

Academic Significance and Societal Importance of the Research Achievements

身近にある様々なデバイスへの応用可能なナノマテリアルの一つであるキラルネマチック液晶について、その物性を予測する理論的手法の確立は新規材料設計の指針を与える有用なツールとなり、最終的には新奇デバイスの創製へ繋がっていくと期待できる。また本研究によって、キラルネマチック液晶発現の起源、つまり微量に添加した分子のミクロな性質がマクロな三次元構造へと発展していくメカニズムを解明する上でも重要な知見が得られたことは、基礎・応用の両面においてその意義は大きいと考えられる。