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 < cos3θ >, 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.