Open AccessAtomistic Molecular Modeling of the Effect of Chromophore Concentration on the Electro-optic Coefficient in Nonlinear Optical Polymers
Author(s) -
Megan R. Leahy-Hoppa,
Paul D. Cunningham,
Joseph A. French,
L. Michael Hayden
Publication year - 2006
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/jp0565397
Subject(s) - chromophore , electric field , monte carlo method , materials science , molecular dynamics , nonlinear system , composite number , nonlinear optical , polymer , molecular physics , chemical physics , optics , condensed matter physics , computational chemistry , chemistry , physics , composite material , quantum mechanics , organic chemistry , statistics , mathematics
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.
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