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
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., 2025, (Accepted/In press) In: Small.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
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
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., 2025, (Accepted/In press) In: Progress in Materials Science. 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
A reactive force field approach to modeling corrosion of NiCr alloys in molten FLiNaK salts
Arkoub, H., Dwivedi, S., van Duin, A. C. T. & Jin, M., May 15 2024, In: Applied Surface Science. 655, 159627.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., 2024, (Accepted/In press) In: Advanced Electronic Materials.Research output: Contribution to journal › Article › peer-review
Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study
Barnes, A. M., Afroz, M. M., Shin, Y. K., van Duin, A. C. T. & Li-Oakey, K. D., Apr 2024, In: Journal of Membrane Science. 698, 122613.Research output: Contribution to journal › Article › peer-review
Direct Fabrication of Atomically Defined Pores in MXenes Using Feedback-Driven STEM
Boebinger, M. G., Yilmaz, D. E., Ghosh, A., Misra, S., Mathis, T. S., Kalinin, S. V., Jesse, S., Gogotsi, Y., van Duin, A. C. T. & Unocic, R. R., Dec 19 2024, In: Small Methods. 8, 12, 2400203.Research output: Contribution to journal › Article › peer-review
Computationally guided synthesis of carbon coated mesoporous silica materials
Dasgupta, N., Mao, Q. & van Duin, A. C. T., Mar 2024, In: Carbon. 221, 118891.Research output: Contribution to journal › Article › peer-review
Atomic Level Insight into the Nucleation of SnSe Thin Films Using Graphene Mask in Molecular Beam Epitaxy: ReaxFF Molecular Dynamics Simulations
Fazlioglu-Yalcin, B., Wang, M., Nayir, N., Law, S. & Van Duin, A., Aug 29 2024, In: Journal of Physical Chemistry C. 128, 34, p. 14294-14304 11 p.Research output: Contribution to journal › Article › peer-review
Upcycling Plastic Waste into Graphite Using Graphenic Additives for Energy Storage: Yield, Graphitic Quality, and Interaction Mechanisms via Experimentation and Molecular Dynamics
Gharpure, A., Kowalik, M., Vander Wal, R. L. & van Duin, A. C. T., Mar 18 2024, In: ACS Sustainable Chemistry and Engineering. 12, 11, p. 4565-4575 11 p.Research output: Contribution to journal › Article › peer-review
eReaxFF force field development for BaZr0.8Y0.2O3-δ solid oxide electrolysis cells applications
Hossain, M. J., Gaikwad, P., Shin, Y. K., Schulze, J. A., Penrod, K. A., Li, M., Lin, Y., Pawar, G. & van Duin, A. C. T., Dec 2024, In: npj Computational Materials. 10, 1, 136.Research output: Contribution to journal › Article › peer-review
Experimental and numerical study of the decomposition, product spectrum, and sooting properties of adamantane fuels
Jeong, G. U., Xiang, Z., Kumar, S., Hansen, C., van Duin, A. C. T., Kim, S., McEnally, C. S., Pfefferle, L. D. & Xuan, Y., Dec 15 2024, In: Fuel. 378, 132886.Research output: Contribution to journal › Article › peer-review