Molecular Dynamics Simulation Study of the Liquid Crystal Phase in a Small Mesogene Cluster (5CB)22

W. Gwizdała; A. Dawid; Z. Gburski

doi:10.4028/www.scientific.net/SSP.140.89

Paper Titles

Synthesis of Titania Nanostructures and their Application as Catalyst Supports for Hydrogenation and Oxidation Reactions
p.61

Magnetic Anisotropy of Co Films Annealed by Laser Pulses
p.69

First Principle Investigation of Structural Properties of Potassium Doped Fullerene Clusters – K_n(C₆₀)₂
p.77

MD Study of the Endohedral Potassium Ion Fullerene Cluster (K⁺@C₆₀)₇
p.81

Molecular Dynamics Simulation Study of the Liquid Crystal Phase in a Small Mesogene Cluster (5CB)₂₂
p.89

Preparation and Characterization of Polymer/Multi-Walled Carbon Nanotube Nanocomposites
p.97

Formation of Carbon Fibres in High-Voltage Low-Current Electrical Discharges
p.103

A Titanium-Decorated Fullerene Cluster – A Molecular Dynamics Simulation
p.109

Nanotechnology for Treating Damaged Organs
p.119

HomeSolid State PhenomenaSolid State Phenomena Vol. 140Molecular Dynamics Simulation Study of the Liquid...

Molecular Dynamics Simulation Study of the Liquid Crystal Phase in a Small Mesogene Cluster (5CB)₂₂

Abstract:

The molecular dynamics (MD) technique was used to investigate the nano droplet composed of twenty mesogene molecules 4-cyano-4-n-pentylbiphenyl (5CB). The 5CB molecules were treated as rigid bodies, the intermolecular interaction was taken to be the full site-site pairwise additive Lennard-Jones (LJ) potential plus a Coulomb interaction. The radial distribution functions in the temperature range from 150 to 400 K, were calculated as well as the linear and angular velocity autocorrelation functions. In addition the total dipole moment autocorrelation function and dielectric loss of (5CB)22 mesogene cluster were calculated and the liquid crystal ordering in the nanoscale system was studied up to its vaporization temperature.