Tahir Cagin
Professor

Department of Chemical Engineering
241 Jack E. Brown Engineering Building
3122 TAMU
College Station, TX 77843-3122

Phone: 979-862-1449
Fax: 979-845-6446
Email: cagin@che.tamu.edu

Departmental Website

EDUCATION

• Ph.D., Clemson University, 1988
• M.S., Middle East Technical
• University, 1983 B.S., Middle East
• Technical University, 1981

HONORS & AWARDS
1999 Feynman Prize in Nanotechnology (Theory).

MEMBERSHIP
American Chemical Society, American Physical Society, Materials Research Society, American Institute of Chemical Engineers.

WORK EXPERIENCE

1995-2004 Director, Materials Science and Technology, Materials Process Simulation Center, Caltech, Pasadena, CA

1990-1995 Senior Scientist, Polymer Project Manager (1992), Research Director (1994), Accelrys (Molecular Simulations Inc.).

1990-1995 Visiting Research Associate, Materials and Process Simulation Center, Caltech, Pasadena, CA

1989-1990 Research Scientist, Systran Corporation, Dayton, OH and Visiting Research Scientist, Materials Lab., Wright Patterson AFB, OH

1988-1989 Research Associate, Chemistry, University of Houston, TX

Research Interests

Computational Materials Science and Nanotechnology;

Functional and Active Materials for Devices and Sensors;

Surface and interface properties of materials;

Nano-mechanics,nano-tribology;

Process modelling for nanostructured materials;

Energy, mass and momentum transport at nanoscale;

Development and application of multiscale simulation methods for metals, alloys, polymers, biopolymers, dendrimers, and composites

RECENT PUBLICATIONS

• P. K. Maiti, T. Cagin, S-T Lin, and W. A. Goddard, III, "Effect of Solvent and pH on the Structure of PAMAM Dendrimers," Macromol. 38, 979-991 (2005).
• Q. Zhang, T. Cagin, A. van Duin, Y. Qi, L. Hector, and W. A. Goddard, III, Molecular Dynamics Study of wetting dewetting transition in Al/Al2O3 interfaces via reactive force fields, Phys. Rev. B 69 045423 (2004).
• S. S. Jang, V. Molinero, T. Cagin, W. A. Goddard, III, Nanophase-segregation and transport in Nafion 117: Effect of monomeric sequence, J. Phys. Chem. B 108 3149-57 (2004) .
• V. Molinero, T. Cagin, W.A. Goddard, Translational diffusion in concentrated glucose-water mixtures close to the glass transition: a coarse grain molecular simulation study. J. Phys. Chem. A 108, 3699-3712 (2004).
• S. T. Lin, S. S. Jang, T. Cagin, W. A. Goddard, III, A Novel atomistic Simulation/Modeling Approach to Assess the Thermodynamic stability of Self Assembled Supramolecules J. Phys. Chem. B 108, 10041-52 (2004).
• Prabal K.Maiti, T. Cagin, G. F. Wang, W. A. Goddard, III, Structure of PAMAM dendrimers: Generation 1 through 11 Macromolecules, 37, 6236-54 (2004).
• S.S. Jang, V. Molinero, T. Cagin, W. A. Goddard, "Effect of monomeric sequence on nanostructure and water dynamics of Nafion 117," Sol. St. Ion. 175, 805 (2004).
• S. S. Jang, T. Cagin, W. A. Goddard, III, Effect of cyclic chain architecture on dilute solution properties of polyethylene: molecular dynamics simulation approach, J. Chem. Phys. 119, 1843-1854 (2003).
• V. Molinero, T. Cagin, W. A. Goddard, "Sugar, water and free volume networks in concentrated sucrose solutions," Chem. Phys. Lett. 377, 469 (2003).
• Sandeep Sane, T. Çagin, W. A. Goddard, III and Wolfgang G. Knauss, Molecular Dynamics Simulations to Compute the Bulk Response of Amorphous PMMA," J. Comp. Aid. Mater. Des. 8, 87-106 (2002).
• J. Sefcik, E. Demiralp, T. Cagin, W. A. Goddard, III, "Dynamic Charge Equilibration-morse stretch force field: Application to energetics of silica zeolites," J. Comput. Chem. 23, 1507-1514 (2002).
• Y. H. Jang, L. C. Sowers, T. Çagin, and W. A. Goddard III, First Principles calculation of pKa values for 5-substituted Uracils," J. Phys. Chem. A 105 274-280 (2001).
• S. Hwang, M. Blanco, E. Demiralp, T. Çagin, W. A. Goddard, "MS-Q FF for Clays, Application to oil production," J. Phys. Chem. B 105, 4122-27 (2001).
• W. A. Goddard III, T. Çagin, Y. Qi, Y. Zhou, J. Che, "First Principles Multiscale Modeling of Physico-Chemical Aspects of Tribology," in Tribological Research: From Model Experiment to Industrial Problems: Mechanics, Materials Science, Physico-chemistry, pp 15-33, Eds. G. Dalmaz, A.A. Lubrecht, D. Dowson, M. Priest, Elsevier (Amsterdam, 2001).
• T. Çagin, G.F. Wang, R. Martin, G. Zamanakos, N. Vaidehi, D. T. Mainz, W. A. Goddard, III, "Multiscale modeling and simulation methods with applications to dendritic polymers," Comp. Theo. Polym. Sci. 11, 345-356 (2001).
• W. A. Goddard, III, T. Çagin, M. Blanco, N. Vaidehi, S. Dasgupta, W. Floriano, M. Belmares, J. Kua, G. Zamanakos, S. Keshihara, M. Iotov, G. Gao, " Strategies for multi scale modeling and simulation of organic materials," Comp. Theo. Polym. Sci. 11, 329-343 (2001).
• T. Çagin, G. F. Wang, R. Martin, N. Breen and W. A. Goddard, III, "Molecular Modeling of dendrimers for nanoscale applications," Nanotech. 11, 77-84 (2000). HTML
• C. J. LaFrancois, Y.H. Jang, T. Çagin, W. A. Goddard, L.C. Sowers, "Conformation and proton configuration of pyrimidine dioxynucleoside oxidation damage products in water", Chemical Research in Toxicology 13, 462-470 (2000).
• M. S. Diallo, T. Çagin, J. L. Faulon, and W. A. Goddard, III, "Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations," in Asphalts and Asphaltenes II, Development in Petroleum Science Series, 40 B, pp 103-127. Eds. T.F. Yen and G. V. Chilingirian, Elsevier Science, Amsterdam, 2000.
• Y.H. Zhou, T. Çagin, E.S. Yamaguchi, A. Ho, R. Fraszier, Y-C Tang, W. A. Goddard, III, Structural and dynamic properties of hexadecane lubricants under shear flow in a confined geometry, in Solid-Liquid Interface Theory, pp. 158-177. Edt. J. Woods Halley, American Chemcial Society, Washington, DC, 2000.