Nathan Duff Email & Phone Number

Raleigh-Durham, North Carolina Area

• Developed a new atomistic force field model for calcium pyrophosphate and used it for mechanistic studies of crystallization• Computationally screened photoactive cyclic peptide sequences for assembly and disassembly• Wrote a Python code to optimize molecular parameters for the SAFT equation of state• Applied density functional theory to screen metals and ligands for an improved catalyst for methanol carbonylation• Performed a mechanistic theoretical study of methanol carbonylation for a novel Rhodium-ionic liquid catalyst system• Mentored graduate students on research projects and computational methods

Santa Barbara, California

• Developed a new method to calculate additive effects on the interfacial free energy of crystal facets• Created a new local order parameter methodology to distinguish polymorphs in molecular simulations• Implemented a new simulation method to determine interfacial free energy of nuclei in solution• Created a new coarse grained model to study solute precipitate nucleation • Deployed, maintained, and trained others to use the research groups computer clusters

Los Alamos, New Mexico

• Studied crystallization of paracetamol thin films on polymer substrates with polarized light microscopy.• Investigated polymorph selection of paracetamol, and glycine, and identified polymorphs using IR spectroscopy

Cleveland, Ohio

• Studied triboelectric charging in granular materials using an ad hoc hard sphere model.• Developed a force field model for a bent-core surfactant molecule and analyzed its behavior on a water surface using molecular dynamics• Performed molecular dynamics simulations and energy landscape analysis using AMBER on the IG 27 Domain of the titin protein.

Doctor Of Philosophy (Phd), Chemical Engineering

Bachelor Of Science (Bs), Chemical Engineering