Research Interests

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

Molecular Transport Through Nanoporous 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 with an emphasis on computational screening of novel materials for membrane applications.

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 surfaces that have been precovered with chiral templates. These systems provide an ideal environment for probing the fundamental mechanisms of enantioselective heterogeneous catalysis.

Hydrogen Purification and Storage Using Metal Hydrides
Hydrogen purification and storage is an important issue in many existing and future large-scale applications. The dissolution of hydrogen into the interstitial sites of metals already forms the basis of well developed purification and storage technologies. We are using rigorous computational models in collaboration with several experimental teams to develop high performance metal alloys for these applications.

Representative Publications

Prediction of hydrogen flux through sulfur tolerant binary alloy membranes, Preeti Kamakoti, Bryan D  Morreale, Micheal V. Ciocco, Bret H. Howard, Richard P. Killmeyer, Anthony Cugini, and David S. Sholl. Science, 307 (2005) 569-573

Structure of enantiopure and racemic alanine adlayers on Cu(110) , Rees B. Rankin and David S. Sholl, Surf. Sci. Lett., 574 (2005) L1-L8

Enantioselective Separation on Naturally Chiral Surfaces , Joshua D. Horvath, Anjanette Koritnik, Preeti Kamakoti, David S. Sholl, and Andrew J. Gellman, J. Am. Chem. Soc. 126 (2004) 14988-14994

Determination of concentration dependent transport diffusivity of CF4 in silicalite by neutron scattering experiments and molecular dynamics simulations , Hervé Jobic, Anastasios I. Skoulidas and David S. Sholl, J. Phys. Chem. B, 108 (2004) 10613-10616

Chiral Selection on Inorganic Crystalline Surfaces, Robert M. Hazen and David S. Sholl, Nature Materials 2 (2003) 367- 374

Rapid Diffusion of Gases in Carbon Nanotubes , Anastasios I. Skoulidas, David M. Ackerman, J. Karl Johnson, and David S. Sholl, Physical Review Letters, 89 (2002) 185901