Adri van Duin

IEE Faculty Member
IEE Fellow
Titles and Affiliations
Distinguished Professor, Mechanical Engineering
Director, Materials Computation Center

Research Summary

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

In the News

Research Keywords

Projects

Recent Publications

Probing Carbon Mineralization Mechanisms in Pore and Bulk Fluids by Harnessing Architected Calcium Silicates

Asgar, H., Dasgupta, N., Yin, T., Hahn, S. H., Kuzmenko, I., van Duin, A. C. T. & Gadikota, G., May 15 2025, In: Energy and Fuels. 39, 19, p. 8977-8988 12 p.

Research output: Contribution to journalArticlepeer-review

Synergy of Pyridinic-N and Co Single Atom Sites for Enhanced Oxygen Redox Reactions in High-Performance Zinc-Air Batteries

Askari, S., Dwivedi, S., Alivand, M. S., Lim, K. H., Biniaz, P., Zavabeti, A., Kawi, S., Hill, M. R., van Duin, A. C. T., Tanksale, A., Majumder, M. & Chakraborty Banerjee, P., Mar 12 2025, In: Small. 21, 10, 2411574.

Research output: Contribution to journalArticlepeer-review

Strain Fluctuations Unlock Ferroelectricity in Wurtzites

Baksa, S. M., Gelin, S., Oturak, S., Spurling, R. J., Sepehrinezhad, A., Jacques, L., Trolier-McKinstry, S. E., van Duin, A. C. T., Maria, J. P., Rappe, A. M. & Dabo, I., Apr 2025, In: Advanced Electronic Materials. 11, 5, 2400567.

Research output: Contribution to journalArticlepeer-review

Mapping the structural-mechanical landscape of amorphous carbon with ReaxFF molecular dynamics

Dernov, A., Kowalik, M., Van Duin, A. & Dumitrică, T., Feb 14 2025, In: Journal of Applied Physics. 137, 6, 065107.

Research output: Contribution to journalArticlepeer-review

Revisiting Mechanism of Silicon Degradation in Li-Ion Batteries: Effect of Delithiation Examined by Microscopy Combined with ReaxFF

Foss, C. E. L., Talkhoncheh, M. K., Ulvestad, A., Andersen, H. F., Vullum, P. E., Wagner, N. P., Friestad, K., Koposov, A. Y., van Duin, A. & Mæhlen, J. P., Mar 6 2025, In: Journal of Physical Chemistry Letters. 16, 9, p. 2238-2244 7 p.

Research output: Contribution to journalArticlepeer-review

Efficient exploration of reaction pathways using reaction databases and active learning

Kuryla, D., Csányi, G., van Duin, A. C. T. & Michaelides, A., Mar 21 2025, In: Journal of Chemical Physics. 162, 11, 114122.

Research output: Contribution to journalArticlepeer-review

Atomic insights into corrosion of Fe-Cr alloy in chloride contaminated environment: Development of JAX-ReaxFF force field

Liu, G., Li, M., van Duin, A. C. T. & Zhang, Y., May 30 2025, In: Construction and Building Materials. 477, 141351.

Research output: Contribution to journalArticlepeer-review

Manipulating Intrapore Energy Barriers in Graphene Oxide Nanochannels for Targeted Removal of Short-Chain PFAS

Mahofa, E., El Meragawi, S., Vilayatteri, M. A., Dwivedi, S., Panda, M. R., Jovanović, P., van Duin, A. C. T., Freeman, B., Tanksale, A. & Majumder, M., Apr 22 2025, In: ACS nano. 19, 15, p. 14742-14755 14 p.

Research output: Contribution to journalArticlepeer-review

Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition

Mirakhory, M., Majumdar, A., Ihme, M. & van Duin, A. C. T., May 21 2025, In: Journal of Chemical Physics. 162, 19, 194309.

Research output: Contribution to journalArticlepeer-review

Unveiling novel structural complexity of spiral carbon nanomaterials: Review on mechanical, thermal, and interfacial behaviors via molecular dynamics

Sharifian, A., Fareghi, P., Baghani, M., Odegard, G. M., van Duin, A. C. T., Rajabpour, A., Wu, J. & Baniassadi, M., Feb 5 2025, In: Journal of Molecular Structure. 1321, 139837.

Research output: Contribution to journalReview articlepeer-review

Retention, sputtering and surface chemistry at tungsten oxide surface facing deuterium plasma

Sharkass, M., Dwivedi, S., Shin, Y. K., Nieto-Perez, M., van Duin, A. C. T. & Krstic, P. S., Feb 2025, In: Journal of Nuclear Materials. 606, 155622.

Research output: Contribution to journalArticlepeer-review

New ReaxFF Reactive Force Field Optimized for Vibrational and Thermal Properties of Molybdenum Disulfide

Wang, T., Marmolejo-Tejada, J. M., Mosquera, M. A., Crespi, V. H. & van Duin, A. C. T., May 8 2025, In: Journal of Physical Chemistry Letters. 16, 18, p. 4529-4535 7 p.

Research output: Contribution to journalArticlepeer-review

ReaxFF studies of surface fluorination of alumina and etching of alumina/aluminum metal heterostructures under gas-phase hydrogen fluoride exposure

Zhang, Y., Kyung Shin, Y. & van Duin, A. C. T., May 21 2025, In: Journal of Chemical Physics. 162, 19, 194708.

Research output: Contribution to journalArticlepeer-review

Corrigendum to “Advances in developing cost-effective carbon fibers by coupling multiscale modeling and experiments: A critical review” [Prog. Mater. Sci. 146 (2024) 101329] (Progress in Materials Science (2024) 146, (S0079642524000987), (10.1016/j.pmatsci.2024.101329))

Zhu, J., Gao, Z., Mao, Q., Gao, Y., Li, Y., Zhang, X., Gao, Q., Jiang, M., Lee, S. & van Duin, A. C. T., Jun 2025, In: Progress in Materials Science. 152, 101469.

Research output: Contribution to journalComment/debatepeer-review

A molecular dynamics simulation framework for investigating ionizing radiation-induced nano-bubble interactions at ultra-high dose rates

Abolfath, R., Afshordi, N., Rahvar, S., van Duin, A. C. T., Rädler, M., Taleei, R., Parodi, K., Lascaud, J. & Mohan, R., Nov 2024, In: European Physical Journal D. 78, 11, 141.

Research output: Contribution to journalArticlepeer-review