Adri van Duin
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
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Projects
Recent Publications
Revealing the Defect-Driven Ferroelectric Mechanisms of Aluminum Nitride
Dryzhakov, B., Skidmore, C., Behrendt, D., Calderon, S., Jacques, L. C., Ozdemir, E., Hayden, J., Mercer, I., Dinani, A. M., Ivanov, I., Lasseter, J., Srijanto, B., Sepehrinezhad, A., Jeong, G. U., Akgun, B. A., Rappe, A. M., van Duin, A. C. T., Trolier-McKinstry, S., Dickey, E. C. & Randolph, S. J. & 2 others, , Mar 17 2026, In: Advanced Materials. 38, 16, e20258.Research output: Contribution to journal › Article › peer-review
Organic H2 formation at atomic to basin scales: predictions and ground-truthing
Horsfield, B., Sośnicka, M., Boreham, C. J., Nelskamp, S., Sachse, V., Cherubin, M. V., Kowalik, M., van Duin, A. C. T., Han, S., Wang, P., Hartwig, A. & Mahlstedt, N., Jan 7 2026, In: International Journal of Hydrogen Energy. 198, 150063.Research output: Contribution to journal › Article › peer-review
Atomistic-Scale Simulations of the High-Temperature Chemistry of Si/C/O/H-Based Polymers and Their Conversion to Si/C Solid Materials
Hosna, A. U. & van Duin, A. C. T., Jan 29 2026, In: Journal of Physical Chemistry C. 130, 4, p. 1645-1660 16 p.Research output: Contribution to journal › Article › peer-review
Development of a ReaxFF Reactive Force Field for the Crystallization of van der Waals-Layered Bismuth Selenide
Jeong, G. U., Morelock, R., Bagchi, S., Nayir, N., van Duin, A. C. T. & Ganesh, P., Feb 19 2026, In: Journal of Physical Chemistry C. 130, 7, p. 2744-2752 9 p.Research output: Contribution to journal › Article › peer-review
Suitability of the ReaxFF potential for MD modeling of lithium across low and high temperatures
Krstic, P. S., Dwivedi, S., van Duin, A. C. T. & Koel, B. E., Jan 14 2026, In: Physical Chemistry Chemical Physics. 28, 2, p. 1712-1719 8 p.Research output: Contribution to journal › Article › peer-review
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
Polarization Switching on the Open Surfaces of the Wurtzite Ferroelectric Nitrides: Ferroelectric Subsystems and Electrochemical Reactivity
Liu, Y., Ievlev, A. V., Eliseev, E. A., Dinani, A. M., Sepehrinezhad, A., Hassan, U. S., Behrendt, D., Sun, N., Okamoto, K., Funakubo, H., Rappe, A. M., van Duin, A. C. T., Morozovska, A. N. & Kalinin, S., Jan 27 2026, In: Advanced Materials. 38, 6, e11001.Research output: Contribution to journal › Article › peer-review
Harnessing Chain Mobility via Protonation for Tough and Isotropic Hydrogel
Shi, P., Si, M., Lin, Z., Mao, Q., Duan, S., Liu, Z., Hong, W., Possinger, M., Yan, Y., Chen, C., He, P., Zuo, X., Zhou, H., van Duin, A. & He, X., Mar 17 2026, In: Advanced Materials. 38, 16, e17407.Research output: Contribution to journal › Article › peer-review
2D Indium Oxide at the Epitaxial Graphene/SIC Interface: Synthesis, Structure, Properties, and Devices
Turker, F., Xu, B., Dong, C., Labella, M., Nayir, N., Sheremetyeva, N., Trdinich, Z. J., Zhang, D., Adabasi, G., Pourbahari, B., Lu, L. S., Auker, W. E., Wang, K., Baykara, M., Meunier, V., Bassim, N., van Duin, A. C. T., Crespi, V. H. & Robinson, J. A., Jan 27 2026, In: Advanced Materials. 38, 6, e16133.Research output: Contribution to journal › Article › peer-review
ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials
Ahmadisharaf, A., van Duin, A. C. T., Liu, B., Evans, D., Sabouri, S. & Comer, J., Dec 25 2025, In: Journal of Physical Chemistry C. 129, 51, p. 22319-22333 15 p.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