Mark E. Tuckerman, Ph.D.

Director of Graduate Studies
Associate Professor of Chemistry & Mathematics
New York University


Calculating Water's Anomalies from First Principles: Mechanisms of Ion Transport in the Bulk and at Interfaces

Water is arguably the most important liquid on earth and one of the most mysterious due to its numerous anomalous properties. Among the latter is the ability of water to transport certain types of ions, specifically those created by the addition of removal of protons from the system, at unusually high rates. Biological systems have been able to exploit the high rate of proton transport in a wide variety of chemical processes, including proton pumping and enzyme catalysis, and the high transport rates of both positively and negatively charged species have important technological applications, most notably in emerging fuel-cell technologies. Because of the fast time scales involved and the thermal lability of the relevant salvation structures, experimental characterization of the underlying transport mechanisms has proved difficult. Consequently, high-level theoretical calculations leveraging high-performance computing platforms have an important role to play in understanding this important yet elusive property of water. This talk will describe the computational techniques involved, the unique insights they have provided into aqueous ion transport both in bulk phases and at interfaces, and some of the challenges that remain.


Mark Tuckerman obtained his B.S. in physics from U.C. Berkeley in 1986 and his Ph.D. in physics from Columbia University in 1993, working in the group of Bruce J. Berne. From 1993-1994, he held an IBM postdoctoral fellowship at the IBM Forschungslaboratorium in Ršuschlikon, Switzerland in the group of Michele Parrinello, and from 1995-1996, he held an NSF postdoctoral fellowship in Advanced Scientific Computing at the University of Pennsylvania in Philadelphia in the group of Michael L. Klein. He is currently an Associate Professor of Chemistry and Mathematics at New York University. Research interests include reactions in solution, organic reactions on semi-conductor surfaces, dynamics of molecular crystals, development of the methodology of molecular dynamics, including novel techniques for enhancing conformational sampling and prediction of free energies in biological systems, and the development of new approaches to electronic structure and ab initio molecular dynamics calculations.

updated: 2008-09-16