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
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
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
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
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
Watching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects
Niefind, F., Mao, Q., Nayir, N., Kowalik, M., Ahn, J. J., Winchester, A. J., Dong, C., Maniyara, R. A., Robinson, J. A., van Duin, A. C. T. & Pookpanratana, S., Mar 15 2024, In: Small. 20, 11, 2306554.Research output: Contribution to journal › Article › peer-review
Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations
Pols, M., van Duin, A. C. T., Calero, S. & Tao, S., Mar 7 2024, In: Journal of Physical Chemistry C. 128, 9, p. 4111-4118 8 p.Research output: Contribution to journal › Article › peer-review
Reactive Force Field Molecular Dynamics Studies of the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic Layer Deposition
Uene, N., Mabuchi, T., Zaitsu, M., Yasuhara, S., van Duin, A. C. T. & Tokumasu, T., Jan 25 2024, In: Journal of Physical Chemistry C. 128, 3, p. 1075-1086 12 p.Research output: Contribution to journal › Article › peer-review
Adsorption of CO2 by Amine-Functionalized Metal-Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations
Yang, Y., Kyung Shin, Y., Ooe, H., Hasegawa, U., Yamane, S., Yamada, H., van Duin, A. C. T., Murase, Y. & Mauro, J. C., Mar 28 2024, In: Journal of Physical Chemistry C. 128, 12, p. 5257-5270 14 p.Research output: Contribution to journal › Article › peer-review
Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling
Zhang, Y., Liu, X., van Duin, A. C. T., Lu, X. & Meijer, E. J., Mar 7 2024, In: Journal of Chemical Physics. 160, 9, 094103.Research output: Contribution to journal › Article › peer-review
ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape-memory polyurethane
Afroz, M. M., Shin, Y. K., van Duin, A. C. T. & Li-Oakey, K. D., Oct 15 2023, In: Journal of Applied Polymer Science. 140, 39, e54466.Research output: Contribution to journal › Article › peer-review
Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B catalyst
Ahmad, W., Koley, P., Dwivedi, S., Lakshman, R., Shin, Y. K., van Duin, A. C. T., Shrotri, A. & Tanksale, A., Dec 2023, In: Nature communications. 14, 1, 2821.Research output: Contribution to journal › Article › peer-review
Role of Bilayer Graphene Microstructure on the Nucleation of WSe2 Overlayers
Bachu, S., Kowalik, M., Huet, B., Nayir, N., Dwivedi, S., Hickey, D. R., Qian, C., Snyder, D. W., Rotkin, S. V., Redwing, J. M., van Duin, A. C. T. & Alem, N., Jul 11 2023, In: ACS nano. 17, 13, p. 12140-12150 11 p.Research output: Contribution to journal › Article › peer-review
Toward a Mechanistic Understanding of the Formation of 2D-GaNx in Epitaxial Graphene
Bansal, A., Nayir, N., Wang, K., Rondomanski, P., Subramanian, S., Kumari, S., Robinson, J. A., van Duin, A. C. T. & Redwing, J. M., Jan 10 2023, In: ACS nano. 17, 1, p. 230-239 10 p.Research output: Contribution to journal › Article › peer-review
Self-limiting stoichiometry in SnSe thin films
Chin, J. R., Frye, M. B., Liu, D. S. H., Hilse, M., Graham, I. C., Shallenberger, J., Wang, K., Engel-Herbert, R., Wang, M., Shin, Y. K., Nayir, N., van Duin, A. C. T. & Garten, L. M., Jun 5 2023, In: Nanoscale. 15, 23, p. 9973-9984 12 p.Research output: Contribution to journal › Article › peer-review
A Graph Dynamical neural network approach for decoding dynamical states in ferroelectrics.
Dhakane, A., Xie, T., Yilmaz, D., Duin, A. V., Sumpter, B. G. & Ganesh, P., Jun 2023, In: Carbon Trends. 11, 100264.Research output: Contribution to journal › Article › peer-review