Atomistic to Continuum Models for Long Molecules and Thin Films

Abstract: There is an ever increasing amount of experimental data involving nano-technologies, that is to say experiments on systems at scales of single long thin macro-molecule polymers, or on large thin material sheets only a few atoms thick. The standard methods of simulation of such systems involve Molecular Dynamics (MD). While the techniques of MD are becoming ever more powerful, there are many contexts where the length and time scales arising in the physical, chemical and biological questions of interest remain entirely beyond the capabilities of MD simulations, and will remain out of reach for the foreseeable future. Thus there is a need for reduced-order descriptions. Reduced-order models can provide insights and numerical simulations for larger length scales and longer time scales, but at the cost of discarding some level of detail. This conference will address mathematical and computational issues arising in reduced-order continuum mechanics models of systems with both a small length scale and a long length scale. In particular modelling techniques for both long thin macro-polymers (such as DNA), and broad, thin films will be discussed.