James Caruthers

Gerald and Sarah Skidmore Professor of Chemical Engineering

FRNY 2043C
Purdue University
School of Chemical Engineering
Forney Hall of Chemical Engineering
480 Stadium Mall Drive
West Lafayette, IN 47907-2100
(765) 494-6625 (office)
(765) 494-0805 (fax)
Joined Purdue in 1977
S.B.(Chem) Massachusetts Institute of Technology, 1975
S.M. Massachusetts Institute of Technology, 1976
Ph.D Massachusetts Institute of Technology, 1977

Research Interests

The focus of our group is to develop models to describe the behavior of a variety of chemical and polymeric systems. Current interests include design of formulated rubbers, the nonlinear mechanical behavior of engineering polymers, rational design methods for catalysts and the origins of the glass transition. In order to address these problems, we employ a variety of theoretical techniques, including finite element analysis, quantum chemistry, AI methods like neural network and genetic algorithms, and traditional mathematical analysis. In addition, our group has a fully equipped laboratory, including a solid state NMR, a variety of thermal analysis instruments, various mechanical test rigs, and a complete wet laboratory for preparation and chemical analysis of samples.

A unifying feature of our group's work is 'complexity' and a 'systems' approach. The materials that we study are structurally complex. For example a formulated rubber is a complex mixture of particulate fillers, sulfur, accelerators, activators, processing aids, etc.; and, in single site olefin polymerization there are nearly rich chemical landscape including different metal centers, ligands, counter-ions, solvent and monomers and the polymerization includes a number of different kinetic steps each with various possible mechanisms. The development of quantitative descriptions of these complex systems connecting experimental data with quantitative models is a unifying theme of our research, where we employ a systems approach to our research problems. As an example, our analysis of formulated rubbers ranges from a quantum chemistry study of bond breaking/formation to a kinetic model of the vulcanization to heat transfer in the molding process to a nonlinear constitutive model for deformation that is embedded in a finite element code for design of parts.

The modeling of complex systems requires the analysis of large amounts of data, which includes high throughput experimentation (HTE) and high throughput computations (HTC) as well as high throughput modeling tools to keep pace with data flow. In order to keep pace with this data flow, we are developing a cyber-infrastructure for chemical and materials discovery, which we call SciAetherTM. A team of professionals and students are developing an integrated platform that includes data ingress, data storage and retrieval using domain specific ontologies, data analysis and modeling, and rich visualization that using domain specific images. The system is scaleable, using computation capacity that ranges from a desktop PC to workstations to supercomputers and visual output that can be a PC's dual screen monitor to a multi-head display to a large tiled wall. This system is currently being used to support a number of projects in the Center for Catalyst Design.

Research Group

Graduate Students

  • Jaewoo Kim
  • Jeffrey Switzer
  • Silei Xiong

Research Associates

  • Anna Aklus
  • Grisha Medvedev

Awards and Honors

Curtis McGraw, American Society of Engineering Education, 1990

Selected Publications

“Molecular Dynamics Simulations and Experimental Studies of the Thermomechanical Response of an Epoxy Thermoset Polymer,” C. Lli, E.-W. Lee, G.A. Medvedev, J.M. Caruthers and A. Strachan, Polymer, in press (2012)

“Kinetic Modeling of 1-Hexene Polymerization Catalyzed by Zr(tBu-ONNMe2)Bn2/B(C6F5)3,” J. M. Switzer, N. E. Travia, D. K. Steelman, G. A. Medvedev, K. T. Thomson, W. N. Delgass, and J. M. Caruthers, Macromolecules, 4978-4988, DOI: 10.1021/ma300129n (2012)

“Stochastic Model for Volume Relaxation in Glass Forming Materials: Local Specific Volume Model,” G. A. Medvedev, A. B. Starry, D. Ramkrishna, and J. M. Caruthers, Macromolecules, in press (2012)

“Determination of the Catalytic Sites for Ziegler Natta Homo-Poymerization from GPC Data,” S. V. Maddipati, W. N. Delgass, and J. M. Caruthers, Macromolecular Theory and Simulation, 20, 31-45 (2011)

“The Time-Dependent Mechanical Behavior of a Series of Carbon Black Filled Elastomers,” A. Bhattacharya, G. Medvedev, and J. M. Caruthers, Rubber Chemistry and Technology, 84, 296 (2011)

“A Kolsky Torsion Bar Technique for Characterization of Dynamic Shear Response of Soft Materials,” X. Nie, R. T. Prabhu, W. Weerasooriya, W. Chen, and J. M. Caruthers, Experimental Mechanics, 51(9), 1527-1534 (2011)