Spatially resolved structure and dynamics of the hydration shell of Pyridine (cas 110-86-1) in sub- and supercritical water

Add time:08/27/2019    Source:sciencedirect.com

Molecular dynamics simulations of a Pyridine (cas 110-86-1) solute in sub- and supercritical water are performed to investigate the organization and dynamics of water molecules at different parts of the solute solvation shell. The radial/angular and spatial orientational functions provide information on the spatially resolved angular preferences of water molecules around the pyridine solute. The pyridine ring is found to interact with water rather strongly and induce different orientational behavior for water at the CH periphery and around nitrogen of the pyridine ring. The higher thermal energy at sub- and supercritical conditions tends to randomize the orientational distributions of water molecules. However, the average preferential orientations in different regions remain similar to that at ambient conditions. The dynamics of water molecules around the pyridine ring is found to be faster in the small axial regions than that in the equatorial region around the pyridine solute.

We also recommend Trading Suppliers and Manufacturers of Pyridine (cas 110-86-1). Pls Click Website Link as below: cas 110-86-1 suppliers

Prev:Periodic mesoporous organosilicas possessing molecularly mixed Pyridine (cas 110-86-1) and benzene moieties in the frameworks
Next:Measurements for the dissociation conditions of methane hydrate in the presence of 2,5-dihydrofuran and 3,4-Dihydro-2H-pyran (cas 110-87-2))