Vanderbilt University Chemical and Biomolecular Engineering

John R. Hall Professor of Chemical Engineering and
Principal Scientist, Center for Nanophase Materials Sciences,
Oak Ridge National Laboratory

Education

B. Math. (First Class Honors) University of Newcastle (Australia), 1976

Ph.D., Math. University of Melbourne (Australia), 1980
 

Contact Information

Dept. of Chem. Engineering
Vanderbilt University
VU Station B, Box 351604
Nashville, TN 37235-1604

Phone: (615) 322 8129
FAX: (615) 343-7951

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Research

• 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) and the effect of nanoscale confinement on the phase and structure of the confined fluid.
• 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 Cancer Invasion. We are collaborating with researchers in the Cancer Biology department of the Vanderbilt Medical Center to develop cancer-cell-based mathematical models of cancer tumors, with a particular emphasis on the invasion process whereby cancer spreads to other parts of the human body.

Publications

Sumeet Salaniwal, Shengting Cui, Peter T. Cummings and Hank D. Cochran, "Self-assembly in a dichain surfactant/water/carbon dioxide system via molecular simulation. II. Aggregation dynamics," Langmuir, 17 (2001) 1784-1792.

Shengting Cui, Peter T. Cummings and Hank D. Cochran, "Molecular Simulation of the Transition from Fluid-like to Solid-like Behavior in Complex Fluids Confined to Nanoscale Gaps," Journal of Chemical Physics, 114 (2001) 7189–7195.

Clare McCabe, Charles W. Manke and Peter T. Cummings, "Predicting the Newtonian viscosity of complex fluids from high strain rate molecular simulations," Journal of Chemical Physics, 116 (2002) 3339-3342.

Scott Bair, Clare McCabe, and Peter T. Cummings, "Comparison of Non-Equilibrium Molecular Dynamics with Experimental Measurements in the Nonlinear Shear-Thinning Regime," Physical Review Letters, 88 (2002) art. no. 58302.

Patrice Paricaud, Milan Predota, Ariel A. Chialvo and Peter T. Cummings, "From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model," Journal of Chemical Physics 122 (2005) art. no. 244511

Vito Quaranta, Alissa M. Weaver, Peter T. Cummings and Alexander R. A. (Sandy) Anderson, “Mathematical modeling of cancer: The future of prognosis and treatment,” Clinica Chimica Acta 357 (2005) 173-179

Yongsheng Leng and Peter T. Cummings, “Fluidity of hydration layers nanoconfined between mica surfaces,” Physical Review Letters, 94 (2005) art. no. 026101

Selected Invited Conference Presentations

Peter T. Cummings, "Molecular Simulation of Supercritical Fluids and Mixtures: Supercritical Aqueous Systems and Reverse Micelles in Supercritical Carbon Dioxide," 8th International Meeting of the International Society for the Advancement of Supercritical Fluids, Bordeaux, France, April 14-17, 2002

Peter T. Cummings, “Computational and Theoretical Nanoscience: Essential Enabling Tools for Nanotechnology,” Sir Mark Oliphant Frontiers in Science and Technology Conference Series: Scaling Down to a Nano-Materials World , Melbourne, Victoria, Australia, December 1-4, 2003

Peter T. Cummings, “Molecular Simulation and Modeling of Water and Aqueous Solutions in Bulk and at Interfaces,” 14th International Conference on the Properties of Water and Steam, Kyoto, Japan, August 29 - September 3, 2004

Peter T. Cummings, “Computational and Theoretical Nanoscience: Essential Enabling Tools for Nanotechnology,” Gruppo Ricercatori di Ingegneria Chimica dellÙUniversità Convegno 2004, Porto dÙIschia, Italy, September 12-15, 2004

Peter T. Cummings, “Computational and Theoretical Nanoscience: Methods and Applications,” 1st NAREGI International Nanoscience Conference, Nara, Japan, June 14-17, 2005