Professor Sholl's research focusses on materials whose macroscopic dynamic and thermodynamic properties are strongly influenced by their atomic-scale structure. Much of this research involves applying molecular simulation techniques such as molecular dynamics and Monte Carlo simulations to materials of interest. Current topics include:

Molecular Transport Through Microporous Materials

The nanoscale pores that permeate zeolites and other molecular sieves make them ideal materials for many applications requiring shape-selective catalysis and separations. We are investigating the macroscopic response of microporous membranes to multicomponent sorbate mixtures using a combination of molecular simulations and nonequilibrium thermodynamics.

Adsorption of Chiral Molecules on Structured Metal Surfaces

The separation or synthesis of enantiomerically pure chemicals is a vital step in producing many drugs and agrochemicals. We are studying the stereospecific adsorption properties of chiral organic molecules adsorbed on bare stepped metal surfaces and on flat metal surface that have been precovered with chiral templates. These systems provide an ideal environment for probing the fundamental mechanisms of enantioselective heterogeneous catalysis.

Ab Initio Studies of Surface Chemistry

Computational quantum chemistry can now provide quantitative insight into the atomic-scale events that control many practical catalytic processes. We are using this capability to study a variety of physical issues, including the interactions of hydrogen and sulfur with Pd alloy membranes, the formation of coke on steam reforming catalysts, and mobility of metal modifiers on hydrodesulfurization catalysts.

A Comparison of Atomistic Simulations and Experimental Measurements of Light Gas Permeation Through Zeolite Membranes, Travis C. Bowen, John L. Falconer, Richard D. Noble, Anastasios I. Skoulidas, and David S. Sholl, Industrial and Engineering Chemistry Research, 41 (2002) 1641-1650.

Naturally Chiral Metal Surfaces as Enantiospecific Adsorbents, David S. Sholl, Aravind Asthagiri, and Timothy D. Power, Journal of Physical Chemistry B, 105 (2001) 4771-4782 [invited feature article].

Can Chiral Single Walled Nanotubes Be Used As Enantiospecific Adsorbents?, Timothy D. Power, Anastasios I. Skoulidas, and David S. Sholl, J. Am. Chem. Soc., 124 (2002) 1858-1859.

Transport Diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6 in Silicalite From Atomistic Simulations, Anastasios I. Skoulidas and David S. Sholl, J. Phys. Chem. B., in press.

Light Isotope Separation in Carbon Nanotubes Through Quantum Molecular Sieving, Sivakumar R. Challa, David S. Sholl, and J. Karl Johnson, Physical Review B, 63 (2001) 245419.