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
Third-body stabilization of supercritical CO2 in CO oxidation: development and application of a ReaxFF force field for the CO/O/CO2 system
Chowdhury, E. H., Aryanpour, M., Kyung Shin, Y., Ramos-Alvarado, B., Ihme, M. & van Duin, A. C. T., Jan 1 2027, In: Fuel. 427, 139582.Research output: Contribution to journal › Article › peer-review
Nanomechanics of liquid-quench-derived nanoporous amorphous carbon using Reax FF molecular dynamics
Busaidi, M. A., Kowalik, M., Van Duin, A. C. T. & Dumitricǎ, T., Jul 1 2026, In: Physical Review Materials. 10, 7, 073604.Research output: Contribution to journal › Article › peer-review
Searching for a Correlation between Interfacial Liquid Structure and Hydrodynamic Slip: A Case Study of Water/Silica Interface
Choi, J., Shuvo, A. A., van Duin, A. C. T., Ramos-Alvarado, B. & Kim, S. H., Aug 13 2026, In: Journal of Physical Chemistry C. 130, 32, p. 11347-11360 14 p.Research output: Contribution to journal › Article › peer-review
Understanding surface wettability: insights from experiments, molecular simulations, and first-principles theory
Chowdhury, E. H., Sohan, M. S. H., Gonzalez-Valle, C. U., van Duin, A. C. T. & Ramos-Alvarado, B., 2026, (Accepted/In press) In: Nanoscale.Research output: Contribution to journal › Review article › peer-review
Membranes Incorporating 2D Single-Crystalline COFs for Superior Separation Performance: 3D Image-Informed Reactive Force Field Modeling and Scalable Mixed-Matrix Systems
Das, J., Shin, Y. K., Bartolomei, B., Johannesmeyer, C., dos Santos, G. T., Barsoum, M. L., dos Reis, R., Dravid, V. P., van Duin, A. C. T., Dichtel, W. R. & Li-Oakey, K. D., Sep 2 2026, In: Journal of the American Chemical Society. 148, 34, p. 36997-37006 10 p.Research output: Contribution to journal › Article › peer-review
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
A ReaxFF-based thermomechanical analysis of N-carbophenes: Phase-change, thermal expansion, and high temperature synthesis pathway
Junkermeier, C. E., Lavarez, K., Adra, R. M., Diaz, V. A., Osterstock, H., Casinto, P., Verano, M., Paupitz, R. & van Duin, A. C. T., Jun 5 2026, In: Computational Materials Science. 270, 114747.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
Development of a ReaxFF Reactive Force Field for the Investigation of Thermochemical, Thermophysical and Oxidation Behavior of Titanium Diboride
Mirakhory, M., Ness, S. C., McCormack, S. J. & van Duin, A. C. T., Aug 20 2026, In: Journal of Physical Chemistry C. 130, 33, p. 11549-11562 14 p.Research output: Contribution to journal › Article › peer-review
Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect
Mirakhory, M., Majumdar, A., Ihme, M. & Van Duin, A. C. T., Mar 7 2026, In: Journal of Chemical Physics. 164, 9, 094309.Research output: Contribution to journal › Article › peer-review
