Materials Computation Center

Postal address
United States

Organization profile

Research Interests

Adri Van Duin, PhD
- Mechanical Engineering - Distinguished Professor
- Institute of Energy and the Environment (IEE)
- Materials Computation Center - Director
Person: Academic
19932026

50909 Citations
110 h-index
582 Article
46 Conference contribution
17 Review article
11 Paper
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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 Access
1 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 Access
1 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 Access
5 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
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

Open Access
2 Link opens in a new tab Scopus citations
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
5 Link opens in a new tab Scopus citations
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
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, Maria, J. P. & Kelley, K. P., Mar 17 2026, In: Advanced Materials. 38, 16, e20258.
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
1 Link opens in a new tab Scopus citations

EAGER: Collaborative Research: MATDAT18 Type-I: Development of a machine learning framework to optimize ReaxFF force field parameters.
Van Duin, A. (PI)
National Science Foundation
10/1/18 → 9/30/20
Project: Research project
Collaborative Research: CDS&E: ReaxFF2: Efficient and Scalable Methods for Long-time Reactive Molecular Dynamics Simulations
Van Duin, A. (PI)
National Science Foundation
9/1/18 → 8/31/22
Project: Research project
Graphene Encapsulated Growth of 2D Materials
Redwing, J. M. (PI) & Van Duin, A. (CoPI)
National Science Foundation
7/1/18 → 6/30/23
Project: Research project
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)
National Science Foundation
10/1/16 → 9/30/19
Project: Research project
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)
National Science Foundation
9/1/16 → 12/31/20
Project: Research project
Collaborative Research: Modifying oxide surfaces with functional atomic-layers for nano-engineered catalysts
Janik, M. J. (PI) & Van Duin, A. (CoPI)
National Science Foundation
7/15/15 → 6/30/19
Project: Research project
Multiscale Modeling of Defect Rearrangement and Removal in 2D Layered Crystals
Zhang, S. (PI) & Van Duin, A. (CoPI)
National Science Foundation
4/15/15 → 8/31/18
Project: Research project
NRT-DESE: Computational Materials Education and Training - Bridging Methods and Applications (COMET)
Fichthorn, K. A. (PI), Sofo, J. O. (CoPI), Van Duin, A. (CoPI) & Janik, M. J. (CoPI)
National Science Foundation
4/1/15 → 3/31/21
Project: Research project
Understanding the Failure Mechanisims of Nanoelectrodes in Li-Ion Batteries: Integrating Multiscale Modeling with In-situ Experimental Studies
Zhang, S. (PI) & Van Duin, A. (CoPI)
National Science Foundation
10/1/12 → 6/30/16
Project: Research project
New anticancer drugs
Van Duin, A. (PI) & Craik, D. D. (PI)
National Science Foundation
10/1/11 → 12/31/15
Project: Research project

Materials Computation Center

Organization profile

Organization profile

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Collaborations and top research areas from the last five years

Dive into details

Adri Van Duin, PhD

2D Indium Oxide at the Epitaxial Graphene/SIC Interface: Synthesis, Structure, Properties, and Devices

Atomistic-Scale Simulations of the High-Temperature Chemistry of Si/C/O/H-Based Polymers and Their Conversion to Si/C Solid Materials

Critical nanoparticle formation in iron combustion: single particle experiments with in-situ multi-parameter diagnostics aided by multi-scale simulations

Development of a ReaxFF Reactive Force Field for the Crystallization of van der Waals-Layered Bismuth Selenide

Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect

Harnessing Chain Mobility via Protonation for Tough and Isotropic Hydrogel

Organic H₂ formation at atomic to basin scales: predictions and ground-truthing

Polarization Switching on the Open Surfaces of the Wurtzite Ferroelectric Nitrides: Ferroelectric Subsystems and Electrochemical Reactivity

Revealing the Defect-Driven Ferroelectric Mechanisms of Aluminum Nitride

Suitability of the ReaxFF potential for MD modeling of lithium across low and high temperatures

EAGER: Collaborative Research: MATDAT18 Type-I: Development of a machine learning framework to optimize ReaxFF force field parameters.

Collaborative Research: CDS&E: ReaxFF2: Efficient and Scalable Methods for Long-time Reactive Molecular Dynamics Simulations

Graphene Encapsulated Growth of 2D Materials

MRI: Acquisition of High Performance Hybrid Computing Cluster to Advance Cyber-Enabled Science and Education at Penn State

Fundamental Mechanisms for Mechanochemical Behaviors of Glass Surfaces - An Integrated Experimental and Computational Approach

Collaborative Research: Modifying oxide surfaces with functional atomic-layers for nano-engineered catalysts

Multiscale Modeling of Defect Rearrangement and Removal in 2D Layered Crystals

NRT-DESE: Computational Materials Education and Training - Bridging Methods and Applications (COMET)

Understanding the Failure Mechanisims of Nanoelectrodes in Li-Ion Batteries: Integrating Multiscale Modeling with In-situ Experimental Studies

New anticancer drugs

Materials Computation Center

Organization profile

Organization profile

Fingerprint

Collaborations and top research areas from the last five years

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Research output

Projects