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The objective of our research is to develop a better understanding
of surface
interactions and dynamics in nanoporous materials and to
exploit this molecular-level information to develop new,
highly-selective processes in adsorption separations,
membranes, catalysis, and energy storage.
Our work is distinguished by a strong
interaction between molecular modeling and experiment, as
well as a significant effort in the development of new
methodologies to overcome inherent limitations of
conventional molecular simulation techniques.
Much of our work benefits from the strong interdisciplinary
research culture present at Northwestern. We
collaborate with groups in Chemical Engineering, Chemistry, and
Physics. Over the years, we have collaborated with researchers at
companies such as UOP,
BP, and
Dow. We are also active members of
several centers on campus, including
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Research Topics
- Adsorption and Transport in Nanoporous Materials
These projects are largely motivated by environmental and energy
concerns. Well-designed adsorbents using novel and traditional
nanoporous materials can be used for selective and
energy-efficient separations. Nanoporous materials are also under
intensive investigation for storage of alternative fuels such as
methane and hydrogen. Diffusion plays a role in all of these
applications and can also be exploited to reduce automotive
emissions. Topics of interest include (linked pages are not up-to-date):
- Molecular Engineering of Catalysts
We are interested in developing heterogeneous catalysts where
the active sites are all identical, can be completely characterized,
and can be tailored. This would combine the best features of both
homogeneous and heterogeneous catalysis.
In all of these projects, the catalytic site is a single
metal atom (e.g., Co, Ti, or Mn) isolated in a well-defined host
material. Examples include framework or extraframework sites in a
zeolite, a porphyrin within a molecular square cavity, or a site
within a metal-organic framework.
We try to determine how the siting and environment affect the
catalysis so that we can design better sites and
environments.
- Other Projects
- Past Projects
- Hierarchical Modeling Methods
Most of the projects above include molecular modeling. This is
done in conjunction with experimental work, either in our
group or by our collaborators. Development of new modeling
tools, such as our
Music simulation code, is an important part of our work.
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