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Our team investigates the assembly of biological and nanostructured materials at length scales of 1 nm to 1000 nm using computational tools. We actively develop, validate, and apply atomistic potentials of oxides, metals, and polymers to solve challenges in soft matter and bionanoscience. Parameters are thermodynamically consistent with existing force fields for biomacromolecules, such as PCFF, CHARMM, AMBER, GROMACS, and OPLS-AA. Our approach emphasizes an exact interpretation of atomic charges in the context of measurements and an Extended Born model (learn more). Simulations using these models lead to interfacial energies and structural predictions in agreement with observations, eliminating deviations up to multiples using earlier approaches. Using modeling alongside laboratory tests, we can comprehend and predict the selective binding of biomolecules to mineral surfaces, control over nanocrystal shapes, phase separation and morphology development, catalytic activity, and nanomechanical properties. We also employ quantum-mechanical and coarse-grain models to understand electronic effects and access larger legth scales.

Heinz, Suter et. al. JACS 2003, JPCB 2004
Heinz, Vaia, Farmer et al. Chem. Mater. 2005, 2007, JCP 2006, disclosure 2007, Langmuir 2008

The extension of materials and biological oriented force fields (e.g. PCFF, CHARMM, AMBER, OPLS-AA) for inorganic components aims to overcome the lack of reliable and compatible parameters for inorganic phases. The combined "Interface Force Field" allows the accurate simulation of inorganic-biological and inorganic-organic materials that may include biomolecules, polymers, inorganic phases, and solvents using one single platform.

These concepts serve as a starting point for understanding biomineralization processes and the function of photovoltaic cells as examples. Our research aims at the seemless integration of measurements (e.g., XRD, TEM, AFM, NMR, IR, zeta potential, binding constants, conductivity, impedance, DSC, mechanical, QCM, interface tensions) and molecular-level simulations to analyze and design nanoscale building blocks for various applications. We also re-examine chemically detailed models for polyelectrolytes and compounds interacting by pi-stacking interactions.

Experimental and theoretical partners are vital and welcome for the success of our work. We acknowledge support from our sponsors, including NSF-DMR, NSF-CBET, UES Inc., AFRL, AFOSR, the Ohio Department of Development, Sika AG, ETH Zurich, Procter & Gamble, the Ohio Supercomputing Center, and The University of Akron.