Improvement of molecular dynamics simulation method applied to nematics doped with racemic metal complexes
Improvement of molecular dynamics simulation method applied to nematics doped with racemic metal complexes
复制标题
外消旋金属配合物掺杂向列相分子动力学模拟方法的改进
DOI：
10.1080/15421406.2017.1289602
复制
发表时间：
2017
影响因子：
0.7
通讯作者：
and Jun Yoshida*
中科院分区：
文献类型：
--
作者：
Go Watanabe*;Akane Yamazaki;and Jun Yoshida*
为了准确地对手性钌配合物的两种不同对映体和手性液晶分子组成的外消旋体系进行分子动力学模拟，本文提出了手性掺杂剂的修正力场参数。通过对纯钌配合物体系的分子动力学模拟，验证了修正参数的有效性。对手性掺杂剂分子的Δ-和Λ-异构体和手性溶剂分子的外消旋体系的MD模拟导致准确和精确地测定手性掺杂剂的螺旋扭转力。
In order to carry out MD simulations for the racemic system consisting of two different enantiomers of a chiral ruthenium complex and nematic liquid crystal molecules accurately, we here proposed modified force field parameters for the chiral dopant. The validity of the modified parameter was confirmed by performing MD simulations for pure ruthenium complex system at crystalline state. MD simulations for the racemic system of Δ- and Λ-isomers of the chiral dopant molecule and nematic solvent molecules led to the accurate and precise determination of the helical twisting power of the chiral dopant.