Spohr, Eckhard; Henderson, D.:
Molecular Dynamics simulations of the association of nonpolar spheres in water
In: Journal of Colloid and Interface Sciences, Vol. 246 (2002), No. 2, :316-20.
2002article/chapter in journal
ChemistryFaculty of Chemistry
Related: 1 publication(s)
Title:
Molecular Dynamics simulations of the association of nonpolar spheres in water
Author:
Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Other
connected with university
;
Henderson, D.
Year of publication:
2002

Abstract:

We apply molecular dynamics (MD) simulations to the study of the association of nonpolar spheres of effective radii between 1.6 and 6.1 A dissolved in water. The constrained MD method is used to calculate the potential of mean force (PMF) of the interaction between spheres. The depth of the potential of mean force increases with increasing radius of the nonpolar sphere. Our results suggest that the PMF is largely governed by size or entropic effects, and that energetic effects associated with the breaking or distortion of hydrogen bonds are of minor importance.