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
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
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
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
Towards stable chemical fossils for anaerobic ammonium-oxidizing bacteria in palaeoenvironmental studies: novel cyclic aliphatic hydrocarbons as potential dia- and catagenetic products of ladderane lipids
Rush, D., van Maarseveen, J. H., Geenevasen, J. A. J., Tegelaar, E., Pureveen, J., Nijenhuis, R. K., Westerveld, N., Islam, M. M., van Duin, A. C. T., Schouten, S. & Sinninghe Damsté, J. S., Mar 15 2026, In: Geochimica et Cosmochimica Acta. 417, p. 52-70 19 p.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
