Monte Carlo simulations of absorption and fluorescence spectra in ellipsoidal nanocavities

Article Abstract:

Monte Carlo stimulations are used to calculate the absorption and fluorescence of a model diatomic solute in methyl iodide solvent confined in nanoscale ellipsoidal cavities. The solvent density naturally affects the solute position distributions leading to layered structures and a significant density in the solute ground state to be found near the ellipsoid 'ends' where the solvent density is smaller.

Analysis, Usage, Fluorescence, Chemistry, Physical and theoretical, Physical chemistry, Ellipsoid

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Conformational free energies of 1,2-dicloroethane in nanoconfined methanol

Article Abstract:

Monte Carlo simulations are used to construct free energy surfaces of 1,2-dichloroethane dissolved in methanol confined in hydrophobic spherical cavities of varying size and solution density. The results indicate that the conformational equilibrium and the barrier to internal rotation of the 1,2-dichloroethane depend on the position in the cavity.

Methanol

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Proton transfer in nanoconfined polar solvents. II. Adiabatic proton transfer dynamics

Article Abstract:

The vibrationally adiabatic mixed quantum-classical molecular dynamics simulations of a model phenol-amine proton transfer reaction in a nanoconfined methyl chloride solvent is presented. The results show that the reaction free energies decrease, and the rate constants increase as the cavity is made larger.

Industrial organic chemicals, not elsewhere classified, Methyl Chloride, Chloromethane, Molecular dynamics, Protons, Quantum chemistry

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