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Nanoscience and Nanotechnology

Nanoscience and Nanotechnology

Predicting the true behavior of molecules through nanotechnology

Professor Clare McCabe’s research focus brings the virtual world of molecular modeling into the nanoworld of real-life molecules, where neither classical theory nor quantum mechanics are enough to predict the true behavior of molecules.

She is particularly interested in depicting the behavior of organic molecules and, in the process, is coming up with new mathematical theories for engineers and chemists to use in designing chemical processes. Physics can tell us what a handful of atoms might do together, McCabe said, but when you throw in the hundreds of molecules interacting at the nanoscale, quantum mechanics becomes difficult to do.

“Experimental measurements can be very costly and time-consuming,” said McCabe, professor of chemical and biomolecular engineering. “Computer modeling and simulation are an attractive and valuable means with which to fill in the gaps in experimental literature and obtain important information.”

Computer modeling and simulation are particularly useful in determining how materials will behave at extreme conditions, such as very high pressures and temperatures common in applications as practical as automobile engines.

Nanoscience and NanotechnologyMcCabe’s recent work focuses on understanding the self-assembly behavior of skin lipids. Skin’s outermost layer is composed of ceramides, cholesterol and free fatty acids. Phospholipids, the major components of most biological membranes, are completely absent. This unique composition enables the lipids of the outer layer of skin to form highly organized membranes, which are believed to control the barrier function of the skin.

While much is known about the nature of skin lipids from extensive experimental studies, a clear understanding of how and why these molecules assemble into the structures observed through microscopy and biophysical measurements does not yet exist. McCabe is using molecular simulations to probe the behavior of skin lipids as they self assemble, providing insight into their organization that can’t be provided by experiments.

In addition, McCabe’s National Science Foundation- funded research promises to make important contributions to understanding friction and wear at the nanoscale. In collaboration with researchers in the School of Engineering’s Department of Chemical and Biomolecular Engineering and the Institute for Software Integrated Systems, she is developing tools that will enable other researchers to easily perform state of the art molecular simulations of very complex lubrication systems.


The research is partially supported by National Science Foundation grant OCI-1047828 and National Institutes of Health grant R01AR057886.

Top Photo: Clare McCabe’s research using nanoscale modeling and
simulation to predict how molecules will behave picks up
where quantum mechanics and classic theory leave off.
Above: McCabe works with students.