TY - JOUR

T1 - Molecular dynamics simulation of a nematic liquid crystal

AU - Komolkin, Andrei V.

AU - Laaksonen, Aatto

AU - Maliniak, Arnold

PY - 1994/1/1

Y1 - 1994/1/1

N2 - The article describes molecular dynamics simulations of 4-n-pentyl-4′-cyanobiphenyl (5CB) in the nematic phase at 300 K using two interaction models. The first model comprises united atoms, while in the second, shorter simulation, the hydrogen atoms are explicitly included. Liquid crystalline order parameters were calculated using various definitions of molecular frames and were found to be in reasonable agreement with experiments. Distributions of dihedral angles and relative populations of various conformations in the alkyl chain have been determined. Translational and rotational diffusion processes were investigated using time correlation functions, and were compared with experimental results. Local order parameters, relevant for deuterium nuclear magnetic resonance (NMR) spectra, were determined for the segments in the alkyl chain. Proton NMR line shapes were calculated from the trajectory using an approximate method for determination of the dipole-dipole Hamiltonian matrix. These line shapes were found to be very sensitive to conformational distributions and therefore to the force field used in the simulation.

AB - The article describes molecular dynamics simulations of 4-n-pentyl-4′-cyanobiphenyl (5CB) in the nematic phase at 300 K using two interaction models. The first model comprises united atoms, while in the second, shorter simulation, the hydrogen atoms are explicitly included. Liquid crystalline order parameters were calculated using various definitions of molecular frames and were found to be in reasonable agreement with experiments. Distributions of dihedral angles and relative populations of various conformations in the alkyl chain have been determined. Translational and rotational diffusion processes were investigated using time correlation functions, and were compared with experimental results. Local order parameters, relevant for deuterium nuclear magnetic resonance (NMR) spectra, were determined for the segments in the alkyl chain. Proton NMR line shapes were calculated from the trajectory using an approximate method for determination of the dipole-dipole Hamiltonian matrix. These line shapes were found to be very sensitive to conformational distributions and therefore to the force field used in the simulation.

UR - http://www.scopus.com/inward/record.url?scp=0345678355&partnerID=8YFLogxK

U2 - 10.1063/1.467460

DO - 10.1063/1.467460

M3 - Article

AN - SCOPUS:0345678355

VL - 101

SP - 4103

EP - 4116

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 5

ER -