Research Initiative


Site Design:
 Jeff Frey

Copyright © 2002

About the UD NPC Research Initiative...

Our Mission
"The goal of this project is to provide a predictive, coherent theoretical description of configurational diffusion from first principles. A novel, hierarchical approach will connect ab initio quantum mechanical calculations to mesoscopic diffusivities and thermodynamic solubilities. Specific applications to be considered include gas separation in NPC's and permeation through polymers confined in mesoporous silica. The results will have application in a wide range of technologies, but most specifically for the rational design of membranes used in separation processes"

Latest News
Hopefully those who have visited the site before will notice that we've undergone an overhaul in appearance! Feel free to forward and comments on the new look (or suggestions of what would make it better) to the webmaster, Jeff Frey, and we hope you enjoy your visit to the site.
  • Congratulations to Jianwen Jiang Jeffery Klauda, and Dr. Stanley Sandler on the recent publication of their NPC work in Langmuir (Langmuir 2003, 19, 3512-3518). Download a PDF of the article!

  • Don't want the bother of downloading and compiling code to generate carbon nanotube structure files? Try the updated web-accessible version of the TubeGen program! The program now preserves carbon-carbon bond lengths when rolling the tubule! Try it now!

  • Our work with transport properties was cited in the MIT Tech Review! Read the article at

Current Areas of Research
ab-initio quantum chemical and solid-state investigations
diffusion properties/simulations on the nano-scale
synthesis of nanostructured materials

This research is funded by The National Science Foundation under EEC-0085461, Molecular Transport in Nanostructured Materials: a Hierarchical Approach to Design Nanostructured Materials.

We express our thanks to...
The University of Delaware
  UD Department of Chemical Engineering
  UD Department of Chemistry and Biochemistry
The National Science Foundation
The National Nanotechnology Initiative

Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.