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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Projects
Recent Publications
A reactive force field approach to modeling corrosion of NiCr alloys in molten FLiNaK salts
Arkoub, H., Dwivedi, S., van Duin, A. C. T. & Jin, M., May 15 2024, In: Applied Surface Science. 655, 159627.Research output: Contribution to journal › Article › peer-review
Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study
Barnes, A. M., Afroz, M. M., Shin, Y. K., van Duin, A. C. T. & Li-Oakey, K. D., Apr 2024, In: Journal of Membrane Science. 698, 122613.Research output: Contribution to journal › Article › peer-review
Direct Fabrication of Atomically Defined Pores in MXenes Using Feedback-Driven STEM
Boebinger, M. G., Yilmaz, D., Ghosh, A., Misra, S., Mathis, T. S., Kalinin, S. V., Jesse, S., Gogotsi, Y., van Duin, A. C. T. & Unocic, R. R., 2024, (Accepted/In press) In: Small Methods.Research output: Contribution to journal › Article › peer-review
Computationally guided synthesis of carbon coated mesoporous silica materials
Dasgupta, N., Mao, Q. & van Duin, A. C. T., Mar 2024, In: Carbon. 221, 118891.Research output: Contribution to journal › Article › peer-review
Upcycling Plastic Waste into Graphite Using Graphenic Additives for Energy Storage: Yield, Graphitic Quality, and Interaction Mechanisms via Experimentation and Molecular Dynamics
Gharpure, A., Kowalik, M., Vander Wal, R. L. & van Duin, A. C. T., Mar 18 2024, In: ACS Sustainable Chemistry and Engineering. 12, 11, p. 4565-4575 11 p.Research output: Contribution to journal › Article › peer-review
eReaxFF force field development for BaZr0.8Y0.2O3-δ solid oxide electrolysis cells applications
Hossain, M. J., Gaikwad, P., Shin, Y. K., Schulze, J. A., Penrod, K. A., Li, M., Lin, Y., Pawar, G. & van Duin, A. C. T., Dec 2024, In: npj Computational Materials. 10, 1, 136.Research output: Contribution to journal › Article › peer-review
Exploring Gas-Phase Chemical Reactions in NH3/B2H6 Systems for Chemical Vapor Deposition Using Reactive Molecular Dynamics
Jeong, G. U., van Duin, A. C. T. & Xuan, Y., Apr 4 2024, In: Journal of Physical Chemistry A. 128, 13, p. 2584-2593 10 p.Research output: Contribution to journal › Article › peer-review
Watching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects
Niefind, F., Mao, Q., Nayir, N., Kowalik, M., Ahn, J. J., Winchester, A. J., Dong, C., Maniyara, R. A., Robinson, J. A., van Duin, A. C. T. & Pookpanratana, S., Mar 15 2024, In: Small. 20, 11, 2306554.Research output: Contribution to journal › Article › peer-review
Nanomaterials Research at a Primarily Undergraduate Institution: Transforming Nanorods, Undergraduate Research Communities, and Infrastructure
Plass, K. E., Krebs, J. K., Morford, J. L., Schaak, R. E., Stapleton, J. J. & van Duin, A. C. T., Aug 21 2024, In: ACS Nanoscience Au. 4, 4, p. 223-234 12 p.Research output: Contribution to journal › Review article › peer-review
Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations
Pols, M., van Duin, A. C. T., Calero, S. & Tao, S., Mar 7 2024, In: Journal of Physical Chemistry C. 128, 9, p. 4111-4118 8 p.Research output: Contribution to journal › Article › peer-review
ReaxFF Reactive Force Field for Exploring Electronically Switchable Polarization in Zn1-xMgxO Ferroelectric Semiconductors
Sepehrinezhad, A., Baksa, S. M., Dabo, I. & van Duin, A. C. T., Aug 1 2024, In: Journal of Physical Chemistry C. 128, 30, p. 12534-12543 10 p.Research output: Contribution to journal › Article › peer-review
Development of the ReaxFF Reactive Force Field for Li/Mn/O Battery Technology with Application to Design a Self-Healing Cathode Electrolyte Interphase
Talkhoncheh, M. K., Ghods, H., Doosthosseini, M., Silberberg, J., Kyprianou, I. & van Duin, A. C. T., Apr 25 2024, In: Journal of Physical Chemistry C. 128, 16, p. 6538-6550 13 p.Research output: Contribution to journal › Article › peer-review
Reactive Force Field Molecular Dynamics Studies of the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic Layer Deposition
Uene, N., Mabuchi, T., Zaitsu, M., Yasuhara, S., van Duin, A. C. T. & Tokumasu, T., Jan 25 2024, In: Journal of Physical Chemistry C. 128, 3, p. 1075-1086 12 p.Research output: Contribution to journal › Article › peer-review
Prediction of a Novel Electromechanical Response in Polar Polymers with Rigid Backbones: Contrasting Furan-Derived Nanothreads to Poly(Vinylidene Fluoride)
Wang, T., Gao, Y., Chen, B., Crespi, V. H. & van Duin, A. C. T., Jul 31 2024, In: Nano letters. 24, 30, p. 9195-9201 7 p.Research output: Contribution to journal › Article › peer-review
Adsorption of CO2 by Amine-Functionalized Metal-Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations
Yang, Y., Shin, Y. K., Ooe, H., Hasegawa, U., Yamane, S., Yamada, H., van Duin, A. C. T., Murase, Y. & Mauro, J. C., Mar 28 2024, In: Journal of Physical Chemistry C. 128, 12, p. 5257-5270 14 p.Research output: Contribution to journal › Article › peer-review