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 Articles94
  • Orhan, M., Kinaci, A., & Cagin, T (2020). Acetonitrile confined in carbon nanotubes, part I: Structure, dynamic and transport properties. Journal of Molecular Liquids. 311, 113053-113053.
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  • Li, J., Yuan, S., Qin, J., Huang, L., Bose, R., Pang, J., ... Zhou, H. (2020). Fluorescence Enhancement in the Solid State by Isolating Perylene Fluorophores in Metal-Organic Frameworks.. ACS Appl Mater Interfaces. 12(23), 26727-26732.
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  • Orhan, M., Kinaci, A., & Cagin, T (2020). Dielectric properties of acetonitrile confined in carbon nanotubes. Chemical Physics. 530, 110598-110598.
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  • Ozdemir Kart, S., Kart, H. H., & Cagin, T. (2020). Atomic-scale insights into structural and thermodynamic stability of spherical Al@Ni and Ni@Al coreshell nanoparticles. Journal of Nanoparticle Research. 22(6), 140.
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  • Aksakal, B., Akdere, . ., Gnay, S. D., an, T., & Taseven, . . (2019). Influence of repeating sequence on structural and thermal stability of crystalline domain of bombyx mori silk fibroin. Materials Research Express. (12),
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  • Chakrabarty, A., Mannan, S., & Cagin, T. (2016). 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. SPECTROSCOPY OF SYSTEMS WITH SPATIALLY CONFINED STRUCTURES. Guceri, S., Gogotsi, Y. G., & Kuznetsov, V. (Eds.), NATO Science Series. 469-540. Springer Netherlands.
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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. Tribology Series. 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. 15-33. Elsevier.
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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. 158-177. AMERICAN CHEMICAL SOCIETY.
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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. Developments in Petroleum Science. Teh Fu Yen and George V. Chilingarian. (Eds.), Asphaltenes and Asphalts, 2. 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. X-RAY LASERS 2016. Landau, D. P., Mon, K. K., & Schüttler, H. (Eds.), Springer Proceedings in Physics. 184-188. Springer Berlin Heidelberg.
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Conference Papers38
  • Tl, A., & an, T. (2018). A Case Study on Metal-Ceramic Interfaces: Wetting of Alumina by Molten Aluminum. Materials Science Forum. 915, 185-189.
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  • Aslan, U., & an, T. (2018). Influence of H-Content on Thermo-Mechanical Properties of NiAl Alloys. Materials Science Forum. 915, 224-228.
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  • Kart, H. H., Ozdemir Kart, S., & Cagin, T. (2017). The analysis of the stress corrosion effects for H atom in the symmetrical tilt Ni 5 (012) grain boundary structure. Materials Today: Proceedings. 4(7), 7011-7017.
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  • alkan, M., ztoprak, A., Gnay, S. D., an, T., & Tasseven, . . (2016). Effect of Cu atoms on the band structure of CdTe. 856, 153-156.
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  • Njoroge, J., Chakrabarty, A., & an, T. (2016). Shockwave Response of Polymer and Polymer Nanocomposites. Materials Science Forum. 856, 64-69.
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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