The 815th IMS Colloquium

Seminar & Events Detail

Lecture Title	"Hydrogen bond patterns of water clusters and protonated water clusters"
Date	Wednesday 3 September 2008 16:00
Lecturer	Misako Aida (Professor, Hiroshima University)
Place	201 Seminar Room, Main Office Building of IMS
Summary	Digraph is regarded as a water cluster and a rooted digraph as a protonated water cluster, and a hydrogen bond (H-B) matrix can represent a digraph or a rooted digraph. All possible topology-distinct patterns corresponding to water clusters or protonated water clusters containing up to 8 water molecules were enumerated by using H-B matrices. Based on those patterns, we obtained all the topology-distinct local minima of medium sizes of water clusters and protonated water clusters. Furthermore, we show that the NVT ensemble of water octamer is divided into the configurational subsets, which correspond to the topology-distinct H-bond patterns, and the relative molar Helmholtz energies of the H-bond patterns are evaluated. The thermodynamically favored structures of water octamer, which are energetically favored and readily feasible (entropy-favored for cluster formation), are presented.

Awards & Honors International collaboration