Evelyn M. Goldfield Title Associate Professor (Research) Division Physical (Theoretical/Computational) Education B.S., University of Chicago, 1963 Ph.D, University of Illinois at Chicago, 1983 Postdoctoral Research Fellow, Harvard-Smithsonian Center for Astrophysics, 1983-1984 Office Chem 375 Phone (313)577-2580 E-Mail Group http://chem.wayne.edu/~evi

The major focus of the Goldfield research group is on theoretical quantum dynamics. We use quantum mechanical wavepacket methods to study the motions of atoms and molecules in a variety of processes including chemical reactions, unimolecular reactions, photodissociation and energy transfer. Recently we extended our quantum dynamics research into a new area, the study of chemical reactions in confined spaces such as nanotubes. Rigorous quantum mechanical treatments of reaction dynamics allow us to compare our results directly with experimental results and assess the quality of potential energy surfaces.

The current focus of our research is on the quantum dynamics of four atom systems. We have worked extensively with the challenging combustion reaction: OH + CO H + CO₂. We have explored many aspects of the reaction which is still not well understood. We have recently completed a study of the photo detachment studies of Continetti and coworkers. In these experiments an electron is stripped from the HOCO^- ion to form a highly excited HOCO molecule which dissociates to OH + CO and to H + CO₂. We are computing the branching ratio to these channels from a variety of different initial conditions to try to explain some puzzling aspects of the experiments. We are also using a newly developed capture/statistical model to compute rate constants of important combustion reactions that react via long lived collision complexes.

Very recently, we completed a new study of the quantum mechanics of a hydrogen molecule confined in a nanotube. In small nanotubes, we show that the molecule experiences extreme two-dimensional confinement in which its translation and rotation are severely hindered. Such confinement leads to interesting and potentially useful phenomena such as quantum sieving for isotope separation. Current research focuses on the use of nanotubes as "mini-test tubes". We are currently looking at the effects of confinement on the rates of simple chemical reactions. Future studies of confinement effects will involve a mix of classical, semiclassical and quantum dynamics as well as electronic structure calculations.

Rigorous quantum dynamics calculations are computationally challenging. In order to achieve these goals we develop new methods that are focused on solving larger problems and are suitable for use in a parallel computing environment. An important focus of our research is the exploitation of parallel computing in quantum dynamics and the development of parallel algorithms and code. We developed a highly scalable hybrid MPI-OPENMP dynamics code which allows us to run our codes on hundreds of processors with nearly linear scaling.

Prior to coming to Wayne, Dr. Goldfield spent 10 years at the Cornell National Supercomputing Facility and has much experience with high performance and parallel computing Dr. Goldfield has been very active in building interdisciplinary scientific computing research programs at Wayne State University. She is also active in the new interdisciplinary nano-science initiative at WSU.

E. M. Goldfield and S. K. Gray, "An accurate approach to quantum reaction dynamics", Advances in Chemical Physics, edited by I. Prigogine and S. A. Rice (Wiley Interscience, New York), in press

J. Mayneris, A. Saracibar, E. M. Goldfield, M. González, E. García and S. K. Gray "Theoretical Study of the Complex-Forming CH + H₂ CH₂ + H Reaction", J. Phys. Chem. A 110, 5542 (2006).

T. Lu, E. M. Goldfield and S. K. Gray "Quantum states of hydrogen and its isotopes confined in single-walled carbon nanotubes: Dependence on interaction potential and extreme two-dimensional confinement" J. Phys. Chem. B 110 , 1742 (2006)

D. M. Medvedev. E. M. Goldfield and S. K. Gray, "An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics", Comput. Phys. Comm. 166, 94 (2005)

M. J. Lakin, G. C. Schatz, E. M. Goldfield, and S. K. Gray, "Quantum wavepacket and quasiclassical trajectory studies of OH + CO: Influence of the reactant channel well on thermal rate constants", J. Chem. Phys. 120, 1231 (2004)