Gubbins, Keith E. / Glotzer, Sharon C. North Carolina State University / University of Michigan
"NIRT: Surfactant Self-Assembly on Nano-Structured Surfaces: Multi-Scale Computational Prediction and Design"
This proposal is for a collaborative research program on multi-scale computational prediction and design of nano-structures formed by self-assembly of surfactants from aqueous solution onto solid surfaces and nano-porous media. Such processes are ubiquitous throughout nanoscale science, and the resulting structures have potential applications in enhanced and selective separations, as nanosensors, biosensors, bioelectronic materials, and as electronic devices. Despite widespread interest in these structures, the underlying principles governing their formation, structure and properties are poorly understood. Theoretical treatments are lacking, because the pertinent length and time scales span many orders of magnitude, from Angstroms to tens of microns, and femtoseconds to hundreds of microseconds.
This project draws on the expertise of PIs and Co-PIs drawn from the fields of Chemical Engineering (K.E. Gubbins, NC State University and S.C. Glotzer, University of Michigan), Physics (J. Bernholc, NC State University), and Materials Science and Engineering (D.W. Brenner, NC State University). In addition, three additional investigators (whose research is fully funded by DFG in Germany) will be involved from the Stranski Institute of Physical Chemistry, Technical University of Berlin (TU-B); G.H. Findenegg, Professor of Physical Chemistry and Director of the Institute; M. Schoen, Professor of Theoretical Chemistry; and S. Klapp, Head of Junior Group. A multi-scale simulation scheme will be developed involving electronic, atomistic and meso-scale simulation methodologies. Methods for bridging these scales will be developed and tested, and then applied to study non-ionic and ionic surfactants self-assembling on non-porous carbons, carbon nanotubes, fullerenes, and mesoporous silicas. These methods will be used to investigate the factors determining structure and the relationship between structures and properties, including electrical and electronic properties, sensor activity, selective adsorption from mixtures, the mechanism for solvation of carbon nanotubes, and nanofluidics.
Among the broader aspects of the project will be a strong international component through our collaboration with TU-B, which will include opportunities for graduate students and postdoctoral workers to visit and work with our Berlin collaborators; students will have the opportunity to develop expertise in theoretical and simulation methodologies suited to a wide range of spatial and temporal scales, with emphasis on applications to nanoscience and nanotechnology. It is anticipated that the advanced computational methods developed in this project will be useful in other applications within nanotechnology. A graduate course on Computational Nanoscience of Soft Matter will be developed jointly by UM, NCSU and TU-B, and will be available to students via video-conference link; short courses on specialized topics in simulation methodology will be available to students through the High Performance Simulation Center at NCSU. Outreach activities will include tutorials by project faculty for high school students, undergraduates, industrial researchers, and senior citizens; an existing. nanotechnology tutorial, developed at NCSU, will be expanded to include multimedia presentations and video streamed seminars, and will be available to the general public via the group's websites. Under-represented minorities will be recruited through NCSU's close ties with Meredith College (a women's college) and St. Augustine's University (a HBU), through NCSU's Women in Science and Engineering program (first year undergraduates), and through UM's University research Opportunities Program.
The primary research theme of this proposal is Multi-Scale Multi-Phenomena Theory, Modeling and Simulation at the Nanoscale. A second theme is Nanoscale Structures, Novel Phenomena, and Quantum Control.
