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
On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics
Banerjee, R., Granzier-Nakajima, T., Lele, A., Schulze, J. A., Hossain, M. J., Zhu, W., Pabbi, L., Kowalik, M., Van Duin, A. C. T., Terrones, M. & Hudson, E. W., Aug 26 2022, In: ACS Applied Nano Materials. 5, 8, p. 10829-10838 10 p.Research output: Contribution to journal › Article › peer-review
Morphological and chemical evolution of transient interfaces during zinc oxide cold sintering process
Bang, S. H., Sengul, M. Y., Fan, Z., Ndayishimiye, A., van Duin, A. C. T. & Randall, C. A., Jun 2022, In: Materials Today Chemistry. 24, 100925.Research output: Contribution to journal › Article › peer-review
Effect of Nitrogen Doping and Oxidation of Graphene on the Deposition of Platinum from Trimethyl(methylcyclopentadienyl)platinum(IV)
Campbell, I. E., Nayir, N., Van Duin, A. C. T. & Mohney, S. E., Sep 29 2022, In: Journal of Physical Chemistry C. 126, 38, p. 16357-16368 12 p.Research output: Contribution to journal › Article › peer-review
Molecular Alignment of a Meta-Aramid on Carbon Nanotubes by in Situ Interfacial Polymerization
Chazot, C. A. C., Damirchi, B., Lee, B., Van Duin, A. C. T. & Hart, A. J., Feb 9 2022, In: Nano letters. 22, 3, p. 998-1006 9 p.Research output: Contribution to journal › Article › peer-review
Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions
Dasgupta, N., Chen, C. & Van Duin, A. C. T., Feb 7 2022, In: Physical Chemistry Chemical Physics. 24, 5, p. 3322-3337 16 p.Research output: Contribution to journal › Article › peer-review
Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform
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., Feb 1 2022, In: Separation and Purification Technology. 282, 120028.Research output: Contribution to journal › Article › peer-review
Condensation and growth of amorphous aluminosilicate nanoparticles via an aggregation process
Dupuis, R., Hahn, S. H., van Duin, A. C. T., Pellenq, R. J. M. & Poulesquen, A., Mar 19 2022, In: Physical Chemistry Chemical Physics. 24, 16, p. 9229-9235 7 p.Research output: Contribution to journal › Article › peer-review
Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites
Gaikwad, P. S., Kowalik, M., Jensen, B. D., Van Duin, A. & Odegard, G. M., Apr 22 2022, In: ACS Applied Nano Materials. 5, 4, p. 5915-5924 10 p.Research output: Contribution to journal › Article › peer-review
Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2MXenes
Ganeshan, K., Khanal, R., Muraleedharan, M. G., Hellström, M., Kent, P. R. C., Irle, S. & Van Duin, A. C. T., Nov 8 2022, In: Journal of Chemical Theory and Computation. 18, 11, p. 6920-6931 12 p.Research output: Contribution to journal › Article › peer-review
A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders
Gao, Y., Clares, A. P., Manogharan, G. & van Duin, A. C. T., Apr 18 2022, In: Physical Chemistry Chemical Physics. 24, 19, p. 11603-11615 13 p.Research output: Contribution to journal › Article › peer-review
C/H/O/F/Al ReaxFF Force Field Development and Application to Study the Condensed-Phase Poly(vinylidene fluoride) and Reaction Mechanisms with Aluminum
Gao, Y., Zhu, W., Wang, T., Yilmaz, D. E. & Van Duin, A. C. T., Jul 14 2022, In: Journal of Physical Chemistry C. 126, 27, p. 11058-11074 17 p.Research output: Contribution to journal › Article › peer-review
Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics
Gupta, A., Khodayari, A., Van Duin, A. C. T., Hirn, U., Van Vuure, A. W. & Seveno, D., Jun 13 2022, In: Biomacromolecules. 23, 6, p. 2243-2254 12 p.Research output: Contribution to journal › Article › peer-review
A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters
Hou, D., Feng, M., Wei, J., Wang, Y., van Duin, A. C. T. & Luo, K. H., Apr 28 2022, In: Chemical Engineering Science. 252, 117496.Research output: Contribution to journal › Article › peer-review
Development of a Charge-Implicit ReaxFF for C/H/O Systems
Kański, M., Hrabar, S., van Duin, A. C. T. & Postawa, Z., Jan 20 2022, In: Journal of Physical Chemistry Letters. 13, 2, p. 628-633 6 p.Research output: Contribution to journal › Article › peer-review
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields
Kaymak, M. C., Rahnamoun, A., O'Hearn, K. A., Van Duin, A. C. T., Merz, K. M. & Aktulga, H. M., 2022, (Accepted/In press) In: Journal of Chemical Theory and Computation.Research output: Contribution to journal › Article › peer-review