Joint Engineering & Science Seminar: Hydrogen Bonding, 12 p.m., West 252
"Hydrogen bonding in complex systems" presented by Dr. Sotiris S. Xantheas, Laboratory Fellow, Physical Sciences Division, Pacific Northwest National Laboratory.
Hydrogen bonding is ubiquitous in nature, manifesting its significance in several chemical, transport and biological processes that are essenstial in sustaining life. The accurate description of the structure and dynamics of the fleeting hydrogen bonding network in complex systems curently represents a significant challenge. I will present recent efforts towards achieving a quantitative description of the structure, energetics and dynamics of this network in systems of increasing complexity such as in guest/host inclusion compounds, aqueous solutions and systems of biological significance. Our starting point is the ability to scale highly accurate electronic structure methods on leadership class computer facilities in order to obtain truthful benchmarks for realistic systems. This enables the assessment of the accuracy of lower scaling electronic structure methods (such as density functional theory) or the parametrization of classical interaction potentials that are ultimately used to describe the properties of those systems. Several examples from aqueous chemistry, energy applications and biologically relevant systems will be used to demonstrate the validity of this approach.
The Joint Engineering and Science Seminar (JESS) series is an interdisciplinary effort of the College of Arts and Sciences and the Office of Professional Programs at WSU Tri-Cities. Admission is free and open to the public; graduate students, post-docs and professionals are especially encouraged to attend.
For more information, contact:
Dr. Yonas Demissie
Assistant Professor of Civil & Environmental Engineering
Nikolaos Voulgarakis, Ph.D.
Assistant Professor of Mathematics