Atomistic molecular modeling of the effect of chromophore concentration on the electro-optic coefficient in nonlinear optical polymers.
We employ fully atomistic molecular modeling to investigate the concentration dependence of the electro-optic coefficient of two guest-host polymer composites. Using classical molecular dynamics, we record the time-evolution of the guest-host system under the application of an external electric field. Through analysis of the orientation of the nonlinear optical chromophores in the guest-host composite with respect to the direction of the external electric field, we calculate the orientational parameter N < cos(3)theta >, with N being the number density of chromophores in the composite. This parameter is directly proportional to the electro-optic coefficient. We find agreement between the concentration dependence of the electro-optic coefficient calculated through our simulation and that from experimental data and also from Monte Carlo models.
Leahy-Hoppa
M R
MR
Department of Physics, University of Maryland, Baltimore County, 21250, USA. megan.leahy.hoppa@umbc.edu
Cunningham
P D
PD
French
J A
JA
Hayden
L M
LM