Atomistic molecular modeling of the effect of chromophore concentration on the electro-optic coefficient in nonlinear optical polymers

The Journal of Physical Chemistry. a
M R Leahy-HoppaL M Hayden

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.

References

May 13, 1997·Proceedings of the National Academy of Sciences of the United States of America·L R DaltonB H Robinson
Jan 4, 2001·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·Y V Pereverzev, O V Prezhdo

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Citations

May 19, 2012·Advanced Materials·Stephanie J BenightLarry R Dalton
Jan 3, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Marina Yu Balakina
Oct 20, 2009·The Journal of Physical Chemistry. B·Philip A SullivanBruce H Robinson
Aug 25, 2010·The Journal of Physical Chemistry. B·Stephanie J BenightBruce H Robinson

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