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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Research Keywords
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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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Review article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Comment/debate › peer-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 journal › Article › peer-review