title: Atomistic molecular modeling of the effect of chromophore concentration on the electro-optic coefficient in nonlinear optical polymers.
abstract: 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.
authors.affiliation: Department of Physics, University of Maryland, Baltimore County, 21250, USA. megan.leahy.hoppa@umbc.edu
authors.forename: M R
authors.initials: MR
authors.lastname: Leahy-Hoppa
authors.forename: P D
authors.initials: PD
authors.lastname: Cunningham
authors.forename: J A
authors.initials: JA
authors.lastname: French
authors.forename: L M
authors.initials: LM
authors.lastname: Hayden