Molecular dynamics simulations applied to electric field induced second harmonic generation in dipolar chromophore solutions

Article Abstract:

Molecular dynamics simulations are applied to study the electric field induced second harmonic generation (EFISH) properties caused by molecular first hyperpolarizabilities in chromophore solutions. The results are combined with quantum chemical calculations in order to show how macroscopic EFISH properties can be modeled by using 4-(dimethylamino)-4'-nitroazobenzene dissolved in chloroform as a demonstration case.

Chromophores

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Molecular dynamics simulation study on adsorption and diffusion process of a hydrophilic chain on a hydrophobic surface

Article Abstract:

Molecular dynamics simulations are applied to investigate the adsorption and diffusion processes of a single hydrophilic poly(vinyl alcohol) (PVA) chain with different chain lengths on a hydrophobic graphite surface. It is expected that the chain and the surface dislike each other because one is hydrophilic and the other is hydrophobic.

Electric properties, Graphite

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Adsorption of gases in metal organic materials: Comparison of simulations and experiments

Article Abstract:

Molecular simulations using standard force fields are carried out to model the adsorption of various light gases on a number of different metal organic framework-type materials. The results are compared with the available experimental data to test the validity of the model potentials.

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