Prof. Hendrik Heinz, University of Akron

Mechanisms of Molecular Recognition and Assembly at the Nanoscale: Computation Meets Experiment

School Colloquium

Control over the assembly of nanostructures aids in the development of solutions for sustainable energy conversion, health care challenges, electronics, and building materials. The understanding of interfacial interactions often requires simulation in combination with laboratory measurements to overcome limitations of current instrumentation. As a first example, specific recognition of biomolecules on metal surfaces has shown a strong correlation with the occurrence of soft epitaxial interactions between polarizable atoms (O, N, C) in peptide backbones and crystallographic facets, which will be demonstrated for nanostructures of Au, Pd, and Pt. Insight from simulation into specific facet recognition and laboratory applications to achieve shape control of metal nanocrystals will be described, as well as simulation-assisted principles to tune the functionality of catalysts in coupling reactions. As another example, recognition of peptides and surfactants on oxidic nanoparticle surfaces such as silica involves a different binding mechanism − ion pairing and hydrogen bonds − that can be analyzed by molecular dynamics simulation. We will explain the wide range of possible surface structures and the binding mechanism of peptides by simulation in agreement with measurements of surface acidity, zeta potential, and binding energy. In the last part of the talk, we share features of the INTERFACE force field for the thermodynamically consistent simulation of inorganic-organic interfaces at length scales of 1 to 100 nm.

For more information contact Prof. Younan Xia (404-385-3209).

Prof. Heinz' website