David S. Sholl


Research Interests:

  • High throughput computational modeling of materials for separations
  • Molecular adsorption and transport in nanoporous materials
  • Acid-gas interactions with materials

Dr. Sholl’s research focuses on materials whose macroscopic dynamic and thermodynamic 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. Although the group's work is centered on computational methods, it involves extensive collaboration with experimental groups and industrial partners.

Current topics in the Sholl group include:

Molecular Adsorption and Transport in Nanoporous Materials

The nanoscale pores that permeate zeolites, MOFs 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 materials to multicomponent sorbate mixtures with an emphasis on computational screening of novel materials for membrane and adsorption applications.

Acid Gas Interactions With Materials

In collaboration with colleagues in a DOE-funded Energy Frontier Research Center, we are examining the interactions and degradation mechanisms caused by trace acid gases in contact with porous and solid materials. Examples include the effects of point and extended defects in crystalline porous materials and acid gas-induced surface chemistry on the external surfaces of porous materials. 

Novel Processes For Large-scale Chemical Separations

Development of separation processes that improve upon thermally-driven distillation methods requires a thorough integration of materials design and process design. We focus on adapting ideas from "materials genomics" in which large libraries of candidate materials are considered with optimization and design at the process level to enable implementation of new membrane, adsorption, and hybrid chemical separations. 

  • Energy and Sustainability
  • Materials and Nanotechnology


B.Sc. 1992, The Australian National University
M.Sc. 1993, University of Colorado
Ph.D. 1995, University of Colorado