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Alenka Luzar

Professor (804) 828-3367 aluzar@vcu.edu

Honors course
Research page
Pacifichem 2005

Education

Ph.D., University of Ljubljana, Slovenia

Research interests

Physical and theoretical chemistry, biophysics and condensed phase chemical dynamics. Computational modeling and Statistical mechanics. Neutron scattering experiments in liquid condensed matter.

• Applications to structure and dynamics of polyatomic liquids, phase transitions and interfacial chemistry: water and aqueous solutions, theoretical chemical kinetics and reactivity, liquids at interfaces (including colloidal, surfactant and biological interfaces), confined and metastable liquids, supercritical fluids,
• Applications to molecular biophysics and biophysical chemistry: intermolecular forces, conformational dynamics and folding kinetics, biomacromolecular solvation, hydration in drug design, self-assemblies, protein-protein interactions,
• Applications to materials science: wetting/dewetting, adhesion, manipulation of surface properties and surface force studies, soft materials.

Our research is focused on understanding the dynamics and structure of molecular liquids, in particular interfacial and confined water, hydrogen-bonded mixtures and self-assembly. Systems containing interfacial water pervade the natural world. Most life processes occur in systems in which water is the single most common substance and where most of this water is within nanometers of some kind of surface, such as a large protein or a cell membrane. We address questions such as: how are the structure and dynamics of water modified in the presence of other components, such as solutes and/or surfaces? How does the confinement affect the phase behavior of water? Structure and dynamics in aqueous systems are dominated by hydrogen bonding.  Therefore we pay special attention to the role of hydrogen bonds, because their formation and persistence are inherently dynamic process, and their modification in restricted environments is determined by the nature of the solute or surface, and its geometry. We also address the nature of hydrophobic interactions, i.e., the relationship between water molecules and solute species that lack polar sites with which to form hydrogen bonds. These interactions are believed to be the most universal of forces controlling biological assembly. Fundamental aspects of our research are therefore relevant to many complex, poorly understood yet everyday phenomena in biochemistry and materials science. Examples include the action of detergents, biological hydration and organization, intermolecular recognition, and the interactions in biological membranes.

To do this we combine computations, theoretical as well as experimental approaches. We use a variety of computer simulation methods on powerful multiprocessing workstations and supercomputers. We emphasize realistic atomistic descriptions of complex molecular systems, as well as development of simple analytical models that are able to capture the essential physical properties of the system. We do both equilibrium and nonequilibrium statistical mechanics.  Our computational efforts involve the creation of new algorithms. An important feature of our work is the close contact we pursue between theory and experiment. Specifically, we initiated and continue to maintain collaboration with the world’s leading experimental groups in the United Kingdom and France on neutron diffraction with isotope contract variation and dynamic neutron scattering to investigate the molecular rearrangements that occur when water responds to organic molecules with or without significant polarity.

Recent representative publications

1. "Hydrogen Bond Kinetics in Liquid Water", A. Luzar and D. Chandler, Nature (London)379, 55 (1996).

2. "Pathway to Surface-Induced Phase Transition of a Confined Fluid", K. Lum and A. Luzar, Phys. Rev. E56, R6238 (1997).

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

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

5. Single-Particle Dynamics in DMSO-Water Eutectic Mixture by Neutron Scattering, J. T. Cabral, A. Luzar,  J. Teixeira, and M. C. Bellissent-Funel, J. Chem. Phys. 113, 8736 (2000).

6. "Dynamics of Capillary Drying in Water", K. Leung, A. Luzar and D. Bratko, Phys. Rev. Lett. 90, 065502 (2003).

7. Impact of Urea on Water Structure: a Clue to its Properties as a Denaturant?,A. K. Soper, E. W. Castner, Jr., and A. Luzar,Biophys. Chem. (Walter Kauzmann Festschrift) 105, 649 (2003).

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

9. “Gas Solubility in Hydrophobic Confinement”, A. Luzar and D. Bratko, J. Phys. Chem. B  (2005), in press.

10. “Dynamics of Hydrogen Bonds: How to Probe Their Role in the Unusual Properties of Liquid Water”, J. Teixeira, A. Luzar and S. Longeville, J. Phys. C: Condensed Matter (2006), in press.

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