Theory and Simulation for the Advancement of Nanoscience and Technology
Juan J. De Pablo, Department of Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI 53706-1691
The promise and challenge of nanotechnology reside on our ability to manipulate matter at nanometer length scales. At such length scales, the thermophysical properties and the overall behavior of materials is considerably different from that of the bulk. Experimental characterization of materials at ultra-small length scales is particulalry challenging; nanoscale research therefore benefits considerably from the insights provided by theory and simulation. The usefulness of modeling in nanoscale research will be described in the context of three applications. The first is concerned with genomics at the nanoscale. Results will be presented for the manipulation of genomic DNA in nanoscale channels, using both coarse-grained and nanoscale force fields. The second application is concerned with the study of liquid-crystal based biosensors. Results from multi-scale simulations of liquid-crystal based biosensors will be presented, including a description of the relaxation of defects over microscopic length scales and the role of hydrodynamics in that process. The third application is concerned with the stability of model proteins on surfaces or under nanoscale confinement. Results from order-parameter Monte Carlo simulations will be presented that illustrate the effect of surfaces and different types of confining walls on the free energy of a variety of proteins.