My research interests include: computational materials science and nanotechnology with emphasis on design; characterization and development of multifunctional nano-structured materials for device and sensor applications; fundamental studies on transport phenomena (heat, mass and momentum) at nanoscale and in confined media; thermal, mechanical, electronic and magnetic properties and phase behavior of materials; materials for thermal management, power generation and energy harvesting; and development and application of multiscale simulation methods.

selected publications
Academic Articles178
  • Chakrabarty, A., Mannan, S., & Cagin, T. (2015). Multiscale Modeling for Process Safety Applications. Elsevier.
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  • Derosa, P., & Cagin, T. (2010). Multiscale Modeling From Atoms to Devices. CRC Press.
  • Cingolani, R., Vaclavikova, M., Jakabsky, S., Hredzak, S., Kart, H. H., Uludogan, M., ... Goodberlet, J. G. (2004). Nanomaterials, Nanoparticles, and Nanostructures. FUNDAMENTALS OF TRIBOLOGY AND BRIDGING THE GAP BETWEEN THE MACRO-AND MICRO/NANOSCALES. Guceri, S., Gogotsi, Y. G., & Kuznetsov, V. (Eds.), Nanoengineered Nanofibrous Materials. (pp. 469-540). Springer Netherlands.
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  • Zhou, Y., Cagin, T., Yamaguchi, E. S., Ho, A., Frazier, R., Tang, Y., & Goddard, W. A. (2001). Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry. Solid-Liquid Interface Theory. (pp. 158-177). AMERICAN CHEMICAL SOCIETY.
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  • Goddard, W. A., Cagin, T., Qi, Y., Zhou, Y., & Che, J. (2001). First principles multiscale modeling of physico-chemical aspects of tribology. G. Dalmaz, A. (Eds.), Tribology Research: From Model Experiment to Industrial ProblemA Century of Efforts in Mechanics, Materials Science and Physico-ChemistryProceedings of the 27th Leeds-Lyon Symposium on Tribology. (pp. 15-33). Elsevier.
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  • Diallo, M. S., Cagin, T., Faulon, J. L., & Goddard, W. A. (2000). Chapter 5 Thermodynamic Properties of Asphaltenes: A Predictive Approach Based on Computer Assisted Structure Elucidation and Atomistic Simulations. Teh Fu Yen and George V. Chilingarian, .. (Eds.), Asphaltenes and Asphalts, 2. (pp. 103-127). Elsevier.
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  • Sen, S., Cagin, T., Seong, H., & Mahanti, S. D. (1993). A Molecular Dynamics Study of the Low-Temperature Structure of RbC24 Stage-2 Graphite Intercalation Compound. THEORETICAL AND NUMERICAL UNSATURATED SOIL MECHANICS. Landau, D. P., Mon, K. K., & Schüttler, H. (Eds.), Computer Simulation Studies in Condensed-Matter Physics IV. (pp. 184-188). Springer Berlin Heidelberg.
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Conference Papers38
in the news
chaired theses and dissertations
First Name
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mailing address
Texas A&M University; Materials Science & Engineering; 3003 TAMU
College Station, TX 77843-3122