John R. Hall, Professor of Chemical Engineering, Emeritus
Professor of Chemical and Biomolecular Engineering, Emeritus
Research Professor of Chemical and Biomolecular Engineering
- Molecular Modeling of Fluids. We apply the techniques of molecular simulation and molecular theory to understand the properties of fluid systems, particularly aqueous systems, supercritical fluid mixtures and fluids with nanoscale structure (such as reversed micelles in supercritical fluids and polyelectrolytes).
- Computational Nanoscience. We are interested in nanostructured systems, such as hybrid organic-inorganic nanocomposites, the nanoscale complexity found at metal oxide/aqueous solution interfaces, and nanoparticles formed from hydrothermal solution. In addition, we have interests in molecular electronics (electronic devices made from single molecules), the effect of nanoscale confinement on the phase and structure of the confined fluid, and understanding the role of nanoscale structure in the electrode/electrolyte interface in the performance of ionic-liquid-based supercapacitors.
- Molecular Rheology of Lubricants. Using several non-equilibrium molecular dynamics simulation methods, we study the rheology (particularly viscosity) of typical lubricants used in conventional (e.g., automotive) and unconventional (e.g., disk drive lubrication). Our goal is to develop tools which will enable lubricant designs to be tested computationally before deciding a lubricant is sufficiently superior to other that it is worth synthesizing it. We additionally study the effect of nanoscale confinement on lubricants.
- Mathematical Modeling of Biological Systems. We are develop cell-based mathematical models for tissues, such as of cancer tumors and bone, that enable us to understand how complex behavior emerges from the interaction of many biological, physical and chemical processes.
Representative Recent Publications:
(For a full listing, including citation data, go to Professor Cummings' Google Scholar page at http://scholar.google.com/citations?user=7Y2MPzoAAAAJ)
Gruver, J. S., Potdar, A. A., Jeon, J., Sai, J., Anderson, B., Webb, D., Richmond, A., Quaranta, V., Cummings, P. T., and Chung, C., “Bi-modal analysis reveals a general scaling law governing non-directed and chemotactic cell motility,” Biophysical Journal, 99 (2010), 367-376. [PMID: 20643054]
Docherty, H. and Cummings P. T., “Direct evidence for fluid-solid transition of nanoconfined fluids,”Soft Matter, 6 (2010), 1640-1643.
Tripathi, M.; Potdar, A. A.; Yamashita, H.; Weidow, B.; Cummings, P. T.; Kirchhofer, D. Quaranta, V., "Laminin-332 Cleavage by Matriptase Alters Motility Parameters of Prostate Cancer Cells," Prostate, 71 (2011), 184-196.
Zhou, H., Rouha, M., Feng, G., Lee, S. S., Docherty, H., Fenter, P., Cummings, P. T., Fulvio, P. F., Dai, S., McDonough, J. K., Presser, V., and Gogotsi, Y., "Nanoscale Perturbations of Room Temperature Ionic Liquid Structure at Charged and Uncharged Interfaces", ACS Nano, 6, 9818-9827 (2012)
Black, J. M., Walters, D., Labuda, A., Feng, G., Hillesheim, P. C., Dai, S., Cummings, P. T., Kalinin, S. V., Proksch, R., and Balke, N., "Bias-dependent molecular level structure of electrical double layer in ionic liquid on graphite," Nano Letters, 13 (2013), 5954–5960.
French, W.R., Iacovella, C.R., Rungger, I., Souza, A.M., Sanvito, S., and Cummings, P.T., "Atomistic simulations of highly conductive molecular transport junctions under realistic conditions," Nanoscale 5 (2013) 3654 - 3659.
Feng, G.; Li, S.; Presser, V. Cummings, P. T., "Molecular Insights into Carbon Supercapacitors Based on Room Temperature Ionic Liquids," Journal of Physical Chemistry Letters, 4 (2013), 3367-3376.
Schindler, B. J.; Mitchell, L. A.; McCabe, C.; Cummings, P. T. LeVan, M. D., "Adsorption of Chain Molecules in Slit Shaped Pores: Development of a SAFT FMT DFT Approach," Journal of Physical Chemistry C, 117 (2013), 21337-21350.
Banuelos, J. L., Feng, G., Fulvio, P. F., Li, S., Rother, G., Dai, S., Cummings, P. T. Wesolowski, D. J., "Densification of Ionic Liquid Molecules within a Hierarchical Nanoporous Carbon Structure Revealed by Small-Angle Scattering and Molecular Dynamics Simulation," Chemistry of Materials, 26, 1144-1153 (2014).
Selected Invited Conference Presentations
Cummings, P. T., and Glotzer, S. C., “Inventing a New America through Discovery and Innovation in Science, Engineering and Medicine,” 2010 American Institute of Chemical Engineers Annual Meeting, Salt Lake City, UT, November 7-12, 2010
Cummings, P. T., "Non-Equilibrium and Equilibrium Molecular Dynamics of Nanoconfined Fluids and Nanostructured Materials", Non-Equilibrium Processes: The Last 40 Years and the Future, Obergurgl, Tirol, Austria, August 29 - September 2, 2011.
Cummings, P.T., Feng, G., Li, S., Rouha, M., "Molecular Simulation of Ionic-Liquid-Based Supercapacitors", 6th Sino-US Joint Conference of Chemical Engineering, Beijing, China, November 6-10, 2011.
Cummings, P. T., "Computational Nanoscience and the Interplay Between Experiment and Theory," Averaging Methods for Multiscale Phenomena in Engineering Materials Workshop, Carnegie Mellon University, Pittsburgh, PA, April 2-4, 2012.
Cummings, P. T., "Computational Nanoscience and the Interplay Between Experiment and Theory," 9th Korea-U.S. Nanoforum : Exploring New Direction for Convergence of Nano Science and Technology to Applications, Hanyang University, Soeul, Republic of Korea, June 5-6, 2012.
Jeon, J., Buenzli, P., Pivonka, P., Smith D. W., and Cummings, P. T., "Bone resorption within a cortical basic multicellular unit: A computational approach," European Congress on Computational Methods in Applied Sciences and Engineering, Vienna, Austria, September 10-14, 2012.
Cummings, P. T., Vlcek, L., Rother, G., Wesolowski, D. J., Skelton, A. A., Predota, M., Machesky, M. L., Hlusak, S. and Wei, M. J., "Integrated Experimental and Computational Studies of Mineral/Aqueous Interfaces," 245th ACS National Meeting , New Orleans, LA, April 7-11, 2013.
Cummings, P. T., "Understanding the large and complex by focusing on the small and simple: A statistical mechanic's approach," 13th International Conference on Properties and Phase Equilibria for Product and Process Design, Iguazú Falls, Argentina and Brazil, 26–30 May 2013.
Cummings, P. T., Iacovella, C. R., McCabe, C., Ledeczi, A. and Karsai, G., "Automating Computational Materials Discovery through Model-Integrated Computing," International Conference on Computational Science (ICCS) 2014, Cairns, Queensland, Australia, June 10-12, 2014 (Keynote).