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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Recent Publications
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 journal › Article › peer-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 journal › Conference article › peer-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 journal › Article › peer-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 journal › Article › peer-review
Subsurface structural change of silica upon nanoscale physical contact: Chemical plasticity beyond topographic elasticity
He, H., Chen, Z., Lin, Y. T., Hahn, S. H., Yu, J., van Duin, A. C. T., Gokus, T. D., Rotkin, S. V. & Kim, S. H., Apr 15 2021, In: Acta Materialia. 208, 116694.Research output: Contribution to journal › Article › peer-review
Atomistic-scale simulations on graphene bending near a copper surface
Kowalik, M., Hossain, M. J., Lele, A., Zhu, W., Banerjee, R., Granzier-Nakajima, T., Terrones, M., Hudson, E. W. & van Duin, A. C. T., Feb 2021, In: Catalysts. 11, 2, p. 1-12 12 p., 208.Research output: Contribution to journal › Article › peer-review
ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel
Lele, A., Kwon, H., Ganeshan, K., Xuan, Y. & van Duin, A. C. T., Aug 1 2021, In: Fuel. 297, 120724.Research output: Contribution to journal › Article › peer-review
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields
Leven, I., Hao, H., Tan, S., Guan, X., Penrod, K. A., Akbarian, D., Evangelisti, B., Hossain, M. J., Islam, M. M., Koski, J. P., Moore, S., Aktulga, H. M., Van Duin, A. C. T. & Head-Gordon, T., Jun 8 2021, In: Journal of Chemical Theory and Computation. 17, 6, p. 3237-3251 15 p.Research output: Contribution to journal › Review article › peer-review
Wafer-Scale Lateral Self-Assembly of Mosaic Ti3C2TxMXene Monolayer Films
Mojtabavi, M., Vahidmohammadi, A., Ganeshan, K., Hejazi, D., Shahbazmohamadi, S., Kar, S., Van Duin, A. C. T. & Wanunu, M., Jan 26 2021, In: ACS nano. 15, 1, p. 625-636 12 p.Research output: Contribution to journal › Article › peer-review
Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °c: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements
Muraleedharan, M. G., Asgar, H., Hahn, S. H., Dasgupta, N., Gadikota, G. & Van Duin, A. C. T., May 20 2021, In: ACS Earth and Space Chemistry. 5, 5, p. 1006-1019 14 p.Research output: Contribution to journal › Article › peer-review