Adri van Duin

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IEE Research Themes
Cofunded Faculty Member
Titles and Affiliations
Professor and Kenneth Kuan-Yuo Kuo Early Career Professorship, Mechanical Engineering

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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Recent Publications

Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform

Duong, P. H. H., Kyung Shin, Y., Kuehl, V. A., Afroz, M. M., Hoberg, J. O., Parkinson, B., van Duin, A. C. T. & Li-Oakey, K. D., Feb 1 2022, In: Separation and Purification Technology. 282, 120028.

Research output: Contribution to journalArticlepeer-review

Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study

Akbarian, D., Ganeshan, K., Woodward, W. H. H., Moore, J. & Van Duin, A. C. T., Jan 14 2021, In: Journal of Chemical Physics. 154, 2, 024904.

Research output: Contribution to journalArticlepeer-review

Understanding physical chemistry of BaxSr1- x TiO3using ReaxFF molecular dynamics simulations

Akbarian, D., Nayir, N. & Van Duin, A. C. T., Nov 28 2021, In: Physical Chemistry Chemical Physics. 23, 44, p. 25056-25062 7 p.

Research output: Contribution to journalArticlepeer-review

Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon

Akbari Roshan, K., Khajeh Talkhoncheh, M., Mueller, J. E., Goddard, W. A. & van Duin, A. C. T., Sep 9 2021, In: Journal of Physical Chemistry C. 125, 35, p. 19455-19466 12 p.

Research output: Contribution to journalArticlepeer-review

Interfacial Bonding Controls Friction in Diamond-Rock Contacts

Bhamra, J. S., Ewen, J. P., Latorre, C. A., Bomidi, J. A. R., Bird, M. W., Dasgupta, N., Van Duin, A. C. T. & Dini, D., Aug 26 2021, In: Journal of Physical Chemistry C. 125, 33, p. 18395-18408 14 p.

Research output: Contribution to journalArticlepeer-review

Effects of interlayer confinement and hydration on capacitive charge storage in birnessite

Boyd, S., Ganeshan, K., Tsai, W. Y., Wu, T., Saeed, S., Jiang, D. E., Balke, N., van Duin, A. C. T. & Augustyn, V., Dec 2021, In: Nature Materials. 20, 12, p. 1689-1694 6 p.

Research output: Contribution to journalArticlepeer-review

Experimental and computational investigations of ethane and ethylene kinetics with copper oxide particles for Chemical Looping Combustion

Burger, C. M., Zhu, W., Ma, G., Zhao, H., van Duin, A. C. T. & Ju, Y., 2021, In: Proceedings of the Combustion Institute. 38, 4, p. 5249-5257 9 p.

Research output: Contribution to journalConference articlepeer-review

Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica

Du, T., Blum, M., Chen, C., Muraleedharan, M. G., van Duin, A. C. T. & Newell, P., Jun 1 2021, In: Engineering Fracture Mechanics. 250, 107749.

Research output: Contribution to journalArticlepeer-review

Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size

Duong, P. H. H., Shin, Y. K., Kuehl, V. A., Afroz, M. M., Hoberg, J. O., Parkinson, B., Van Duin, A. C. T. & Li-Oakey, K. D., Sep 8 2021, In: ACS Applied Materials and Interfaces. 13, 35, p. 42164-42175 12 p.

Research output: Contribution to journalArticlepeer-review

Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C

Dwivedi, S., Kowalik, M., Rosenbach, N., Alqarni, D. S., Shin, Y. K., Yang, Y., Mauro, J. C., Tanksale, A., Chaffee, A. L. & Van Duin, A. C. T., Jan 14 2021, In: Journal of Physical Chemistry Letters. 12, 1, p. 177-184 8 p.

Research output: Contribution to journalArticlepeer-review