Scott M. Auerbach
Professor, Dept. of Chemistry
222 Goessmann Lab, University of Massachusetts
Amherst, MA 01003-9292
(413) 545-1240
auerbach@chem.umass.edu
http://samson.chem.umass.edu
Theory and Simulation of Nanoporous Materials
Zeolites are nanoporous crystalline alumino-silicates with a rich variety of interesting properties and industrial applications. Indeed, the importance of zeolites to nanotechnology cannot be overstated, considering that the value of zeolite catalysis to petroleum cracking is well in excess of 200 billion dollars. With thousands of zeolite frameworks and compositions synthetically available, new applications for zeolites undoubtedly lie ahead. Unfortunately, the process of developing new materials and processes is fraught with trial-and-error research because the physical chemistry underlying these systems is poorly known. Computational studies reduce R&D cycle times by elucidating how nano-confinement produces selective adsorption, diffusion and reaction, thereby augmenting trial-and-error discovery with rational design.
| Research Interest | Potential Application |
|---|---|
| Theory and Simulation of Microwave Heated Zeolites | New and possibly more energy-efficient separations |
| Theory and Simulation of Proton Transfer in Zeolites | New and possibly more selective nanopore catalysis |
| Theory and Simulation of Zeolite Growth and Silica Colloid Self Assembly | Synthesis of new nanoporous materials tailored for specialized applications |
| Theory and Simulation of Diffusion in Zeolite Membranes | New and possibly more energy-efficient steady-state processes for separations in zeolites; using catalytically active zeolites as membrane reactors |
Honors and Awards
- Camille and Henry Dreyfus Special Grant, 1999
- Camille Dreyfus Teacher-Scholar, 1999
- Sloan Foundation Research Fellow, 1999
- National Science Foundation CAREER Award, 1998
- Petroleum Research Fund New Investigator, 1996
- National Science Foundation Postdoctoral Fellowship, 1994
- Sigma Xi Research Society, 1994
Publications
- Chandra Saravanan, Fabien Jousse and Scott M. Auerbach, "Ising Model of Diffusion in Molecular Sieves," Phys. Rev. Lett. 80, 5754-5757 (1998).
- Justin T. Fermann and Scott M. Auerbach, "Modeling Proton Mobility in Acidic Zeolite Clusters: II. Room Temperature Tunneling Effects from Semiclassical Rate Theory," J. Chem. Phys. 112, 6787-6794 (2000).
- Cristian Blanco and Scott M. Auerbach, "Microwave-Driven Zeolite-Guest Systems Show Athermal Effects from Non-Equilibrium Molecular Dynamics," J. Am. Chem. Soc. 124(22), 6250-6251 (2002).
- Jorg Karger, Sergey Vasenkov and Scott M. Auerbach, "Diffusion in Zeolites," in Handbook of Zeolite Science and Technology, Editors S. M. Auerbach, K. A. Carrado and P. K. Dutta, Marcel Dekker, Inc., New York, pp. 341-422 (2003).
- Roope Astala and Scott M. Auerbach, "The Properties of Methylene- and Amine-Substituted Zeolites from First Principles," J. Am. Chem. Soc. 126, 1843-1848 (2004).
