Research Overview | Research Details I | Research Details II
We have carried out quantitative molecular simulations of inorganic-organic interfaces in excellent agreement with experiment and developed accurate molecular models for inorganic components (layered silicates, fcc metals) which are compatible with organic and biomolecular force fields.
Heinz, Suter et. al. JACS 2003, JPCB 2004
Heinz, Vaia, Farmer et al. Chem. Mater. 2005, 2007, JCP 2006, disclosure 2007, Langmuir 2008
These concepts serve as a starting point for understanding biomineralization processes and the performance of hybrid photovoltaic cells, as current examples. Our research efforts aim at complementing experimental results (e.g., XRD, NMR, IR, binding constants, charge mobilities) by molecular-level models to intelligently design (bio)molecules, interfaces, and, ultimately, devices.
We typically investigate assemblies of 1 nm to 10 nm dimension. The advantage of our atomistic models is the quantitative reproduction of surface and interface energies relative to experiment, which is a milestone improvement over earlier models with up to 500% deviation, in addition to accurate geometries and vibration spectra. In addition to atomistic force-field models, we are using quantum-mechanical and coarse-grain statistical mechanics models to benefit from the capabilities across the length and time scales.
Currently, we re-examine chemically detailed models for polyelectrolytes and molecules whose assemblies and functions are governed by p-stacking interactions. Our efforts are closely tied to experimental and theoretical collaborators. We acknowledge support from AFRL/AFOSR, ETH Zurich, NSF, the University of Akron, and several corporations.