Personal profile
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 7 Affordable and Clean Energy -
SDG 12 Responsible Consumption and Production -
SDG 13 Climate Action -
SDG 14 Life Below Water
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Collaborations and top research areas from the last five years
Projects
- 13 Finished
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EAGER: Collaborative Research: MATDAT18 Type-I: Development of a machine learning framework to optimize ReaxFF force field parameters.
Van Duin, A. (PI)
10/1/18 → 9/30/20
Project: Research project
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Collaborative Research: CDS&E: ReaxFF2: Efficient and Scalable Methods for Long-time Reactive Molecular Dynamics Simulations
Van Duin, A. (PI)
9/1/18 → 8/31/22
Project: Research project
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Graphene Encapsulated Growth of 2D Materials
Redwing, J. M. (PI) & Van Duin, A. (CoPI)
7/1/18 → 6/30/23
Project: Research project
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MRI: Acquisition of High Performance Hybrid Computing Cluster to Advance Cyber-Enabled Science and Education at Penn State
Gulis, C. Y. (PI), Cowen, D. (CoPI), Kandemir, M. (CoPI), Van Duin, A. (CoPI) & Ford, E. B. (CoPI)
10/1/16 → 9/30/19
Project: Research project
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Fundamental Mechanisms for Mechanochemical Behaviors of Glass Surfaces - An Integrated Experimental and Computational Approach
Shk10@psuedu, S. H. K. (PI), Pantano, C. G. (CoPI), Sinnott, S. B. (CoPI) & Van Duin, A. (CoPI)
9/1/16 → 12/31/20
Project: Research project
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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
Open Access1 Link opens in a new tab Scopus citations -
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
Open Access1 Link opens in a new tab Scopus citations -
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
Open Access5 Link opens in a new tab Scopus citations -
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
Open Access -
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