Publication

Solvation dynamics at water-ZrO2 interfaces

Majed Chergui, Jacques-Edouard Moser
2004
Conference Papers

Abstract

The dye coumarin 343 (C343) adsorbed on the surface of ZrO2 nanoparticles in aq. solns. was used to study the solvation dynamics close to these surfaces. The time-resolved Stokes shift was measured by femtosecond frequency-resolved upconversion. The absorption and fluorescence spectra of C343 in water and adsorbed on ZrO2 were analyzed. The solvation functions of C343 in water and adsorbed on ZrO2 nanoparticles were detd. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/08cfb665-c1c8-4a93-b2d4-23766383ed31

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Majed Chergui, Jacques-Edouard Moser
2004
Conference Papers

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/08cfb665-c1c8-4a93-b2d4-23766383ed31

About this result

Related concepts (30)

Implicit solvation

Implicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual “explicit” solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics. The method is often applied to estimate free energy of solute-solvent interactions in structural and chemical processes, such as folding or conformational transitions of proteins, DNA, RNA, and polysaccharides, association of biological macromolecules with ligands, or transport of drugs across biological membranes.

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Water resources

Water resources are natural resources of water that are potentially useful for humans, for example as a source of drinking water supply or irrigation water. 97% of the water on Earth is salt water and only three percent is fresh water; slightly over two-thirds of this is frozen in glaciers and polar ice caps. The remaining unfrozen freshwater is found mainly as groundwater, with only a small fraction present above ground or in the air. Natural sources of fresh water include surface water, under river flow, groundwater and frozen water.

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