LUZAR RESEARCH GROUP

Biographical Sketch

Alenka was born and educated in Ljubljana, Slovenia, where she obtained B.S., M.S. (with honors), and Ph.D.(1983) degrees in chemistry. While on the Medical Faculty at the University of Ljubljana (1983-1992), she completed postdoctoral and sabbatical leaves at several universities in the US: University of Puerto Rico (1984), State University of New York at Stony Brook (1985), and University of California at Berkeley (1990-92). From 1992-96 she was Research Chemist in the College of Chemistry at the Universityof California at Berkeley and moved to College of Natural Resources at the same institution in 1997. She joined the faculty in the Department of Pharmaceutical Chemistry at the University of California at San Francisco in 1998. She has been on the faculty at UCSF from 1998 to 2004, when she moved to the East Coast to join the VCU Department of Chemistry.

Alenka's general area of research is computer modeling and statistical mechanics of condensed matter, including bio molecular systems. She has applied these disciplines in a number of ways to help define the basic knowledge on the microscopic structure and dynamics of liquids, in particular interfacial and confined water, hydrogen bonded mixtures and self-assembly.

Research Highlights:

Developed the mean-field model for aqueous interfaces providing the first theoretical observation that interfacial water molecules make about three-fourths of the bulk average number of hydrogen bonds. Others have subsequently confirmed this result via computer simulation [Lee et al, J. Chem. Phys. 80, 4448 (1984)], and nonlinear optical experiments [Du et al, Phys. Rev. Lett. 70, 2313 (1993)].

“The Contribution of Hydrogen Bonds to the Surface Tension of Water”, A. Luzar, S. Svetina and B. Zeks, Chem. Phys. Letters 96, 485 (1983).

Developed the minimalist model for hydrogen bonding fluid that reproduces the essential features of the measured atom-atom correlation function of water under ambient conditions. This paper provided the first angle-dependent one-site water potential, the BBL model used by other groups as a successful replacement for more sophisticated models of water in computer simulations of proteins.

“A Simple Model of the Intermolecular Potential of Water”, D. Bratko, L. Blum and A. Luzar, J. Chem. Phys. 83, 6367 (1985).

Discovered that the solubilization of proteins in micellar water pools is governed bytranslational entropy of neutralizing ions in ionic reversed micelles. This paper provided the first theoretical basis for the use of microemulsions in separating and purifying enzymes by modern biotechnology.

“Electrostatic Model of Protein/Reversed Micelle Complexation”, D. Bratko, A. Luzar and S.H. Chen, J. Chem. Phys. 89, 545 (1988).

Provided the key features of the structure of hydrogen-bonded mixtures, theoretical predictions that have been subsequently confirmed by neutron diffraction experiments and computer simulations. These papers point to the essential role of hydrogen bonding that determines bulk as well as interfacial thermodynamic properties, and offer the most comprehensive study of the physical chemistry of hydrogen-bonded liquids. They explain the peculiar properties of aqueous solutions of dimethlysulfoxide, which plays an important role in industry and biology as a solvent and a cryoprotective agent.

“The Contribution of Hydrogen Bonds to Bulk and Surface Thermodynamic Properties of Dimethylsul foxide-Water Mixtures”, A. Luzar, J. Chem. Phys. 91, 3603 (1989).

“A Neutron Diffraction Study of DMSO-Water Mixtures”, A. K. Soper and A. Luzar,J. Chem. Phys.97,1320 (1992).

“Structure and Hydrogen Bond Dynamics of DMSO-Water Mixtures by Computer Simulations”, A. Luzar and D. Chandler, J.Chem. Phys.98,8160 (1993).

Provided the first fundamental understanding of the origin of the non-exponential hydrogen bond relaxation dynamics in liquid water. These papers surprisingly discovered the dynamics to be virtually uncorrelated with the fluctuations of neighboring bonds, and elucidated the role of transnational diffusion in hydrogen bond formation kinetics. The established analytical connections between quantities central to this dynamics offered for the first time a coherent picture of the dynamic behavior of hydrogen bonds in condensed phase systems.

“Effect of Environment on Hydrogen Bond Dynamicsin Liquid Water”, A.Luzar and D. Chandler, Phys. Rev. Letters 76, 928 (1996).

“Extent of Inter-Hydrogen Bond Correlations in Water. Temperature Effect”. A. Luzar, Chem. Phys. (Special Issue on Liquid Water and Aqueous Solutions) 258,267 (2000).

“Hydrogen Bond Kinetics in Liquid Water”, A. Luzarand D. Chandler, Nature (London) 379, 55 (1996).

“Resolving the Hydrogen Bond Dynamics Conundrum”,A. Luzar, J. Chem. Phys. 113, 10663 (2000).

Provided the first direct evidence of how hydrophobicity can induce phase transitions leading to an attractive force, and developed the first analysis of the dynamics of the liquid-to-vapor transition in confined geometries. These papers contribute to the general understanding of the phase behavior of confined water, to the kinetic aspects of self-assembly, and to elementary mechanisms involved in solvent induced interactions between synthetic and biological solutes in aqueous environment.

“Monte Carlo Simulation of Hydrophobic Interaction”, A. Luzar, D. Bratko and L. Blum, J. Chem. Phys. 86, 2955 (1987).

“Pathway to Surface-Induced Phase Transition of a Confined Fluid”, K. Lum and A. Luzar, Phys. Rev. E 56, R6238 (1997).

“Dynamics of Capillary Evaporation. I. Effect of Morphology of Hydrophobic Surfaces”, A. Luzar and K. Leung, J. Chem. Phys. 113, 5836 (2000).

“Dynamics of Capillary Drying in Water”, K. Leung, A. Luzar and D. Bratko, Phys. Rev. Lett. 90, 65502 (2003).

“Activation Barrier Scaling for the Spontaneous Evaporation of Confined Water”, A. Luzar, J. Phys. Chem. B.(Frank H. Stillinger Festschirft) 108, 19859 (2004).

Alenka’s work has been recognized nationally and internationally by invitations to speak at prestigious scientific meetings in US and abroad, including the four GordonResearch Conferences in her area of expertise (Water and Aqueous solutions) and Faraday Discussions within the last ten years.