Carol K. Hall
Camille Dreyfus Distinguished UniversityAreas of Interest
- Molecular thermodynamics and computer simulation
- Equations of state
- Polymer modeling
- Protein folding
- Chiral drug separation
Links:
PPEPPD email: hall_ppeppd2004@turbo.che.ncsu.edu
ChE Educator article about Carol Hall
The common theme running through our research is the principle that macroscopic scale properties reflect molecular behavior. Our primary tools in this effort are molecular thermodynamics, which allows estimation of thermophysical properties from knowledge of intermolecular forces, and computer simulation, which permits the visualization of systems on a molecular level.
A major focus of our research is the behavior of fluids containing long, flexible, chain-like molecules such as hydrocarbons and polymers. This work is motivated by the importance of such fluids to the natural gas, petroleum, and polymer industries. Our aim is to develop theories that are capable of predicting the observed thermophysical properties, including phase equilibria, of fluids containing chain-like molecules of any length. Current modeling efforts include phase equilibria in polymer solutions and blends, polymer transport properties, diffusion of penetrants in polymer membranes, and swelling of polymer gels.
A second area of research is protein folding and aggregation. Protein aggregation is a possible cause or associated symptom in a number of diseases, including Alzheimer's disease, and is known to interfere with the recovery of correctly folded protein in in vitro production of recombinant protein. Despite its obvious importance, protein aggregation is still poorly understood. We are using computer simulation to investigate the interplay between protein folding and aggregation under a variety of conditions.
A third area of research is diastereomeric crystallization, currently the most widely-used method for industrial-scale separation of chiral drug mixtures. We are developing models aimed at eliminating the guesswork associated with choosing appropriate solvents and resolving agents for these processes.
Although most of our research is based in theory and/or computations, many of our students elect to add an experimental component to their thesis work by working in collaboration with other faculty members.
