Adri van Duin

IEE Faculty Member
Titles and Affiliations
Distinguished Professor, Mechanical Engineering
Director, Materials Computation Center

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

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 journalArticlepeer-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 journalArticlepeer-review

Direct Fabrication of Atomically Defined Pores in MXenes Using Feedback-Driven STEM

Boebinger, M. G., Yilmaz, D., Ghosh, A., Misra, S., Mathis, T. S., Kalinin, S. V., Jesse, S., Gogotsi, Y., van Duin, A. C. T. & Unocic, R. R., 2024, (Accepted/In press) In: Small Methods.

Research output: Contribution to journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-review

Exploring Gas-Phase Chemical Reactions in NH3/B2H6 Systems for Chemical Vapor Deposition Using Reactive Molecular Dynamics

Jeong, G. U., van Duin, A. C. T. & Xuan, Y., Apr 4 2024, In: Journal of Physical Chemistry A. 128, 13, p. 2584-2593 10 p.

Research output: Contribution to journalArticlepeer-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 journalArticlepeer-review

Nanomaterials Research at a Primarily Undergraduate Institution: Transforming Nanorods, Undergraduate Research Communities, and Infrastructure

Plass, K. E., Krebs, J. K., Morford, J. L., Schaak, R. E., Stapleton, J. J. & van Duin, A. C. T., 2024, (Accepted/In press) In: ACS Nanoscience Au.

Research output: Contribution to journalReview articlepeer-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 journalArticlepeer-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 journalArticlepeer-review

Adsorption of CO2 by Amine-Functionalized Metal-Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations

Yang, Y., Shin, Y. K., 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 journalArticlepeer-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 journalArticlepeer-review

Advances in developing cost-effective carbon fibers by coupling multiscale modeling and experiments: A critical review

Zhu, J., Gao, Z., Mao, Q., Gao, Y., Li, Y., Zhang, X., Gao, Q., Jiang, M., Lee, S. & van Duin, A. C. T., Dec 2024, In: Progress in Materials Science. 146, 101329.

Research output: Contribution to journalReview articlepeer-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 journalArticlepeer-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 journalArticlepeer-review