Physical Chemistry of Aqueous Systems: Meeting the Needs of Industry

ISBN Print: 978-1-56700-034-4

ISBN Online: 978-1-56700-445-8

SOLVATION OF SPECIES OF VARYING POLARITY IN SUPERCRITICAL WATER: A COMPUTER SIMULATION STUDY

DOI: 10.1615/ICPWS-1994.760
pages 595-601

Sinopsis

Molecular dynamics computer simulation is used to examine supercritical water's ability to solvate species of varying polarity along the reaction coordinate for the SN2 reaction of Cl- and CH3Cl at several conditions of density and temperature. At the critical temperature and reduced densities down to 0.5, the solute-solvent interactions are sufficiently strong to preserve solvent structure near the chloride ion with coordination numbers as high as in ambient water. We examine how these coordination numbers and the chloride-water hydrogen bonds eventually break down under extreme conditions of low densities and high temperatures.