Adri van Duin

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IEE Research Themes
Cofunded Faculty Member
Titles and Affiliations
Professor and Kenneth Kuan-Yuo Kuo Early Career Professorship, Mechanical Engineering

Research Summary

Research interests include atomistic-scale simulations of chemical reactions, reactive force fields (ReaxFF), quantum chemistry, combustion reactions, interface chemistry and organic geochemistry.

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Recent Publications

Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study

Akbarian, D., Ganeshan, K., Woodward, W. H. H., Moore, J. & Van Duin, A. C. T., Jan 14 2021, In: Journal of Chemical Physics. 154, 2, 024904.

Research output: Contribution to journalArticlepeer-review

Experimental and computational investigations of ethane and ethylene kinetics with copper oxide particles for Chemical Looping Combustion

Burger, C. M., Zhu, W., Ma, G., Zhao, H., van Duin, A. C. T. & Ju, Y., 2021, In: Proceedings of the Combustion Institute. 38, 4, p. 5249-5257 9 p.

Research output: Contribution to journalConference articlepeer-review

Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica

Du, T., Blum, M., Chen, C., Muraleedharan, M. G., van Duin, A. C. T. & Newell, P., Jun 1 2021, In: Engineering Fracture Mechanics. 250, 107749.

Research output: Contribution to journalArticlepeer-review

Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C

Dwivedi, S., Kowalik, M., Rosenbach, N., Alqarni, D. S., Shin, Y. K., Yang, Y., Mauro, J. C., Tanksale, A., Chaffee, A. L. & Van Duin, A. C. T., Jan 14 2021, In: Journal of Physical Chemistry Letters. 12, 1, p. 177-184 8 p.

Research output: Contribution to journalArticlepeer-review

Subsurface structural change of silica upon nanoscale physical contact: Chemical plasticity beyond topographic elasticity

He, H., Chen, Z., Lin, Y. T., Hahn, S. H., Yu, J., van Duin, A. C. T., Gokus, T. D., Rotkin, S. V. & Kim, S. H., Apr 15 2021, In: Acta Materialia. 208, 116694.

Research output: Contribution to journalArticlepeer-review

Atomistic-scale simulations on graphene bending near a copper surface

Kowalik, M., Hossain, M. J., Lele, A., Zhu, W., Banerjee, R., Granzier-Nakajima, T., Terrones, M., Hudson, E. W. & van Duin, A. C. T., Feb 2021, In: Catalysts. 11, 2, p. 1-12 12 p., 208.

Research output: Contribution to journalArticlepeer-review

ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel

Lele, A., Kwon, H., Ganeshan, K., Xuan, Y. & van Duin, A. C. T., Aug 1 2021, In: Fuel. 297, 120724.

Research output: Contribution to journalArticlepeer-review

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Leven, I., Hao, H., Tan, S., Guan, X., Penrod, K. A., Akbarian, D., Evangelisti, B., Hossain, M. J., Islam, M. M., Koski, J. P., Moore, S., Aktulga, H. M., Van Duin, A. C. T. & Head-Gordon, T., Jun 8 2021, In: Journal of Chemical Theory and Computation. 17, 6, p. 3237-3251 15 p.

Research output: Contribution to journalReview articlepeer-review

Wafer-Scale Lateral Self-Assembly of Mosaic Ti3C2TxMXene Monolayer Films

Mojtabavi, M., Vahidmohammadi, A., Ganeshan, K., Hejazi, D., Shahbazmohamadi, S., Kar, S., Van Duin, A. C. T. & Wanunu, M., Jan 26 2021, In: ACS nano. 15, 1, p. 625-636 12 p.

Research output: Contribution to journalArticlepeer-review

Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °c: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

Muraleedharan, M. G., Asgar, H., Hahn, S. H., Dasgupta, N., Gadikota, G. & Van Duin, A. C. T., May 20 2021, In: ACS Earth and Space Chemistry. 5, 5, p. 1006-1019 14 p.

Research output: Contribution to journalArticlepeer-review