Mixing and segregation in binary polar-molecule clusters

Mixing and segregation in binary polar-molecule clusters

Publication Type:

Journal Article

Authors:

Molinero, V.; Laria, D.; Kapral, R.

Source:

Journal of Chemical Physics, Volume 109, Number 16, p.6844-6853 (1998)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-0001084501&doi=10.1063%2f1.477251&partnerID=40&md5=b3b9f2be533a951055204050d813f149

Abstract:

Structural and dynamical properties of liquid-state, binary, water-acetonitrile nanoclusters are studied. When acetonitrile is the solute species, it exhibits a propensity to reside on the cluster surface, although one may identify regions interior to the cluster that are favorable for solvation. The dynamics of the interchange of acetonitrile between surface and interior solvation regions and structural aspects of surface solvation states are studied. When water is the solute it tends to be solvated in the interior of the cluster and form aggregates. The nature and dynamics of contact and solvent separated water pairs in these clusters is investigated, and the recombination dynamics of larger water aggregates in concentrated water-acetonitrile clusters is examined. © 1998 American Institute of Physics.