Email address: firstname.lastname@example.org
B.Sc. 1954, Wichita State University
Ph.D. 1959, University of Illinois at Urbana-Champaign
Postdoctoral Fellow at Cambridge University
Professor Farrar is no longer taking students.
My research relates to the molecular structure and dynamics of liquids. We are especially interested in hydrogen bonded liquids and the forces that drive molecular self-assembly of such liquids. It is now quite clear that simple alcohols and alcohol-water binary solutions form supramolecular structures. There are still questions, however, about the size, shape, dynamics and the lifetimes of these supramolecular structures.
To study these systems we use a variety of experimental and theoretical methods. High resolution nuclear magnetic resonance (NMR) and NMR relaxation time studies provide a wealth of information about molecular size, molecular shape and molecular dynamics. Infrared studies complement the information available from the NMR studies. We have recently developed new experimental/theoretical methods for the accurate measurement of nuclear quadrupole coupling constants (qcc) in the liquid state. This makes it now possible to obtain accurate values for rotational correlation times of nuclei such as deuterium, nitrogen and oxygen. This experimental data for the rotational correlation times of several molecular vectors in a molecule provides important information about the molecular dynamics. It also provides important bench mark information that is important for the testing of the validity of the force fields used in molecular dynamics (MD) simulations. The combination of the Gaussian 98 suite of theoretical programs, molecular dynamics simulations, experimental NMR and infrared experiments is providing new insights about the structure and dynamics of liquids. For example, experimental data and theoretical calculations provide powerful evidence that liquid ethanol consists primarily of cyclic hexamers with an average lifetime at room temperature of about 10 picoseconds. At low temperatures the population of the cyclic hexamers increases significantly and the lifetimes increase by several orders of magnitude. The azeotropic mixture of ethanol and water (80 mole percent ethanol and 20 mole percent water) consists of cyclic pentamers composed of four ethanol molecules and one water molecule. This structure seems to be especially stable and long lived. Work under way includes further work on neat alcohols and ethanol-water binary mixtures. Studies of water, urea and formamide along with binary mixtures of these molecules are also in progress.
Awards and Honors
|National Science Foundation Post-Doctoral Fellow, Department of Theoretical Chemistry, Cambridge University||1956|
|NSF Post-Doctoral Fellow, Department of Theoretical Chemistry, Cambridge University||1956|
|Experimental and theoretical spin-spin coupling constants for N-15 formamide. Molecular Physics. 2002;100:2807-2814..|
|Infrared spectroscopy of ethanol clusters in ethanol-hexane binary solutions. Journal of Chemical Physics. 2002;116:5717-5724..|
|Rotational motion in liquid water is anisotropic: A nuclear magnetic resonance and molecular dynamics simulation study. Journal of the American Chemical Society. 2001;123:8047-8052..|
|The concentration dependence of the proton chemical shift and the deuterium quadrupole coupling parameter for binary solutions of ethanol. Molecular Physics. 2000;98:737-744..|
|Quantum cluster equilibrium theory of liquids: temperature dependent chemical shifts, quadrupole coupling constants and vibrational frequencies in liquid ethanol. Molecular Physics. 1999;97:479-486..|