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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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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 journal › Article › peer-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 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
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 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