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
Critical nanoparticle formation in iron combustion: single particle experiments with in-situ multi-parameter diagnostics aided by multi-scale simulations
Li, T., Nguyen, B. D., Gao, Y., Elsässer, L., Ning, D., Scholtissek, A., van Duin, A. C. T., Hasse, C. & Böhm, B., Jan 15 2026, In: Fuel. 404, 136303.Research output: Contribution to journal › Article › peer-review
Surface Orientation-Dependent Corrosion Behavior of NiCr Alloys in Molten FLiNaK Salt
Arkoub, H., Flynn, D., van Duin, A. C. T. & Jin, M., Jul 2 2025, In: ACS Applied Materials and Interfaces. 17, 26, p. 38708-38719 12 p.Research output: Contribution to journal › Article › peer-review
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
Synergistic electronic interplay between Co[sbnd]Fe single atom and nitrogen on 2D carbon boosts bifunctional oxygen redox in metal-air batteries
Askari, S., Dwivedi, S., Lim, K. H., Alivand, M. S., Biniaz, P., Zavabeti, A., Kawi, S., Hill, M. R., van Duin, A. C. T., Tanksale, A., Majumder, M. & Chakraborty Banerjee, P., Oct 15 2025, In: Chemical Engineering Journal. 522, 167663.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
The Amsterdam Modeling Suite
Baerends, E. J., Aguirre, N. F., Austin, N. D., Autschbach, J., Bickelhaupt, F. M., Bulo, R., Cappelli, C., van Duin, A. C. T., Egidi, F., Fonseca Guerra, C., Förster, A., Franchini, M., Goumans, T. P. M., Heine, T., Hellström, M., Jacob, C. R., Jensen, L., Krykunov, M., van Lenthe, E. & Michalak, A. & 14 others, , Apr 28 2025, In: Journal of Chemical Physics. 162, 16, 162501.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
Analyzing the impact of Se concentration during the molecular beam epitaxy deposition of 2D SnSe with atomistic-scale simulations and explainable machine learning
Chin, J. R., Moses, I. A., Wang, M., Frye, M. B., Yu, M., Nayir, N., Hilse, M., van Duin, A. C. T., Law, S., Reinhart, W. & Garten, L. M., Dec 2025, In: Materials Today Advances. 28, 100640.Research output: Contribution to journal › Article › peer-review
Copper Selenides via Anion Exchange versus Direct Growth – The Role of Diorganyl Diselenides
Choi, J., Schmidt, B. A., Boleychuk, M., Bedi, K., Sandoval-Arteaga, E., Almonte, K. N., Boussard, Q. M., Krebs, J. K., Kowalik, M., van Duin, A. & Plass, K. E., Dec 1 2025, In: Inorganic chemistry. 64, 47, p. 23294-23304 11 p.Research output: Contribution to journal › Article › peer-review
Photochemistry and Thermal Chemistry in Polymeric Ceramic Precursors
Dasgupta, N., Ito, K., Linker, T. M., Sugimoto, W., Mortazavi, S., Kalia, R. K., Nakano, A., Radosevich, A. T., Shimamura, K., Shimojo, F., van Duin, A. & Vashishta, P., Sep 25 2025, In: Journal of Physical Chemistry Letters. 16, 38, p. 9874-9883 10 p.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
Tunable Morphologies of Fe-Embedded Cr-MOF Derived Catalyst for Efficient CO2 Hydrogenation
Dwivedi, S., Pakkiam, V., Lakshman, R., Mahasivam, S., Kowalik, M., Chaffee, A. L., van Duin, A. C. T., Tanksale, A. & Medhekar, N. V., Sep 19 2025, In: ChemCatChem. 17, 18, e00784.Research output: Contribution to journal › Article › peer-review
Multi-physics predictive framework for thermolysis of titanium(IV)-isopropoxide
Fazlioglu-Yalcin, B., Sanga, C., Erpay, I., Yılmaz, D., van Duin, A. C. T., Engel-Herbert, R. & Nayir, N., Dec 2025, In: npj Computational Materials. 11, 1, 296.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
Methanol-to-hydrocarbon initiation reactions over a zeolite catalyst: reactive molecular dynamics simulations
Grajales-González, E., van Duin, A. C. T. & Sarathy, S. M., Oct 29 2025, In: Physical chemistry chemical physics : PCCP. 27, 42, p. 22776-22798 23 p.Research output: Contribution to journal › Article › peer-review