Prediction of Optical and Dielectric Properties of 4‑Cyano-4-pentylbiphenyl Liquid Crystals by Molecular Dynamics Simulation, Coarse-Grained Dynamics Simulation, and Density Functional Theory Calculation

The Maier–Meier theory and Vuks theory were used to obtain the dielectric anisotropy and birefringence of the 4-cyano-4-pentylbiphenyl (5CB) liquid crystal system for a benchmark. The molecular dynamics (MD) simulation, coarse-grained molecular dynamics (CGMD) simulation, and the density functional...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of physical chemistry. C 2016-07, Vol.120 (26), p.14277-14288
Hauptverfasser:	Ju, Shin-Pon, Huang, Sheng-Chieh, Lin, Ken-Huang, Chen, Hsing-Yin, Shen, Ting-Kai
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!