Molecular Dynamics Simulation of 4-n-alkyl-4'-cyanobiphenyl (nCB) Using a Full-atom Model

Molecular dynamics simulation of 4-n-alkyl-4'-cyanobiphenyl series (nCB) using the full-atom model was carried out. We used a force field that was fitting the dihedral angle parameter and the LJ parameters of the AMBER Force Field against nCB. The dihedral angle parameter is set to reference th...

Full description

Saved in:

Bibliographic Details
Published in:	Journal of Computer Chemistry, Japan Japan, 2016, Vol.14(6), pp.211-212
Main Authors:	TAKAHASHI, Yuki, ISHIKAWA, Ryo, KAWAUCHI, Susumu
Format:	Article
Language:	jpn ; eng
Subjects:	Dihedral angle parameter Full-atom model LJ parameter Molecular dynamics simulation Phase transition
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
Summary:	Molecular dynamics simulation of 4-n-alkyl-4'-cyanobiphenyl series (nCB) using the full-atom model was carried out. We used a force field that was fitting the dihedral angle parameter and the LJ parameters of the AMBER Force Field against nCB. The dihedral angle parameter is set to reference the quantum chemical calculation, and the LJ parameters were fitted to reproduce the experimental data. By using the modified force field, experimental data such as isotropic-nematic phase transition temperature and density were reproduced.
ISSN:	1347-1767 1347-3824