Computer simulation of the linear and nonlinear optical susceptibilities of p-nitroaniline in cyclohexane, 1,4-dioxane, and tetrahydrofuran in quadrupolar approximation: II: Local fields effects and optical susceptibilities

Article Abstract:

The local field effects on the nonlinear optical properties of p-nitroaniline (pNA) in three solvents of different multipolar character, that is, cyclohexane (CH), 1,4-dioxane (DI) and tetrahydrofuran (THF), was elucidated by employing a discrete description of the solutions. A very good agreement between simulated and experimental linear optical properties was obtained for the pure solvents, together with a good to reasonable agreement in the much more difficult to simulate high-order process of third harmonic generation (THG).

Cyclic crudes and intermediates, Cyclic Crude and Intermediate Manufacturing, Aniline, Cyclohexane, Computer simulation, Computer-generated environments, Chemical properties

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Molecular dynamics simulation of electric field poled nonlinear optical chromophores incorporated in a polymer matrix

Article Abstract:

The electric field poling process of nonlinear optical chromophores embedded in an amorphous polymer matrix is discussed using molecular dynamics (MD) simulations. It is concluded that the fast short-time relaxation of DMANS may be connected to electrostatic interaction between the chromophore and side groups of polymers.

Polymers, Electric properties, Molecular dynamics, Chromophores

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