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).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Calculated absorption and scattering properties of gold nanoparticles of different size, and composition: Applications in biological imaging and biomedicine
- Abstracts: Quantitative determination of the speciation of surface vanadium oxides and their catalytic activity. Comparative study of bulk and supported V- Mo- Te- Nb- O mixed metal oxide catalysts for oxidative dehydrogenation of propane to propylene
- Abstracts: Physiochemical and catalytic properties of copper ethylenediamine complex encapsulated in various zeolites. Probing the acid strength of Bronsted acidic zeolites with acetonitrile: Quantum chemical calculation of (super 1)H, (super 15)N, and (super 13)C NMR shift parameters
- Abstracts: Spectrophotometric study of fluorescence sensing and selective binding of biochemical substrates by 2,2'-bridged Bis(beta-cyclodextrin) and its water-soluble fullerene conjugate
- Abstracts: Atomistic simulation of nafion membrane. 2. dynamics of water molecules and hydronium ions. Neutron scattering study of the dynamics of hydronium Ion in (H3O)Zr2(PO4)3 nasicon across the order-disorder transition