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Professor |
Research page
Honors course
Faraday Discussions
Pacifichem 2010
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.
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.
Wetting free-energy dependence on the density of ionic functionalities, J. Phys. Chem. C 116,15467 (2012), with D. Vanzo and D. Bratko
Wettability of pristine and alkyl-functionalized graphane, J. Chem. Phys. 137, 034707 (2012), with D. Vanzo and D. Bratko
Metastable sessile nanodroplets on nanopatterned surfaces, J. Phys. Chem. C 116, 8634 (2012), with J. Ritchie, J. Seyed Yazdi and D. Bratko
Nanoscale wetting under electric field by molecular simulations, Topics in Current Chemistry 103, 155 (2012), with C. D. Daub and D. Bratko
Electric control of wetting properties by salty nanodrops: molecular dynamics simulations, Journal of Physical Chemistry C 115, 22393 (2011), with C. D. Daub and D. Bratko
Computational probe of cavitation events in protein systems, Physical Chemistry Chemical Physics 13, 19902 (2011), with J. Wang, S. Kudesia and D. Bratko
Length-scale dependence of hydration free energy: effect of solute charge, Journal of Statistical Physics (Special Issue on Water and Associated Liquids) 145, 253 (2011), with J. Wang and D. Bratko
The influence of molecular-scale roughness on the surface spreading of an aqueous nanodrop, Faraday Discussions 146 (2010), with C. D. Daub, J. Wang, S. Kudesia and D. Bratko
Microscopic dynamics of hydrated nanoparticle orientation in an electric field, Physical Review Letters 103, 207801 (2009), with C. D. Daub, D. Bratko and T. Ali
Structure of aqueous solutions of monosodium glutamate, Journal of Physical Chemistry B 113, 7687 (2009), with C. D. Daub and K. Leung
Water-mediated ordering of nanoparticles in an electric field, Faraday Discussions 141, 55 (2009), with D. Bratko and C. D. Daub
Field-exposed water in a nanopore: liquid or vapour? Physical Chemistry Chemical Physics 10, 6807 (2008), with D. Bratko and C. D. Daub
Attractive surface force in the presence of dissolved gas: a molecular approach, Langmuir (Special issue on Molecular and Surface Forces) 24, 1247 (2008), with D. Bratko
Investigations on the structure of dimethyl sulfoxide and acetone in aqueous solutions, Journal of Chemical Physics 127, 174515 (2007), with S. E. McLain and A. K. Soper
Effect of Field Direction on Electro-wetting in a Nanopore, Journal of the American Chemical Society 129, 2504 (2007), with D. Bratko, C. D. Daub and K. Leung
Electrowetting at the Nanoscale, Journal of Physical Chemistry C (Letter) 111, 505 (2007), with C. D. Daub, D. Bratko and K. Leung
Dynamics of Hydrogen Bonds: How to probe their role in the unusual properties of liquid water, Journal of Physics: Condensed Matter 18, S2353 (2006), with J. Teixeira and S. Longeville
Orientational Correlations in Liquid Acetone and DMSO: A Comparative Study, Journal of Chemical Physics 124, 074502 (2006), with S. E. McLain and A. K. Soper
Gas Solubility in Hydrophobic Confinement, Journal of Physical Chemistry B 109, 22545 (2005), with D. Bratko
Activation Barrier Scaling for Spontaneous Evaporation of Confined Water, Journal of Physical Chemistry B (Frank H. Stillinger Festschrift) 108, 19859 (2004)
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Updated: 04/10/2013 |
