Profile Photo
Image
Email
Telephone
IEE Research Themes
Affiliate Researcher
Titles and Affiliations
Associate Research Professor, Mechanical Engineering
In the News
Research Keywords
These keywords and phrases come from the publications and other research output of this person. See other researchers related to these topics by clicking on any keyword.
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., 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
Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+: X Alx Ti2- x (PO4)3(LATP)
Sengul, M. Y., Ndayishimiye, A., Lee, W., Seo, J. H., Fan, Z., Shin, Y. K., Gomez, E. D., Randall, C. A. & Van Duin, A. C. T., Feb 2022, In: Physical Chemistry Chemical Physics. 24, 7, p. 4125-4130 6 p.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
A ReaxFF Force Field for 2D-WS2and Its Interaction with Sapphire
Nayir, N., Shin, Y. K., Wang, Y., Sengul, M. Y., Hickey, D. R., Chubarov, M., Choudhury, T. H., Alem, N., Redwing, J., Crespi, V. H. & Van Duin, A. C. T., Aug 19 2021, In: Journal of Physical Chemistry C. 125, 32, p. 17950-17961 12 p.Research output: Contribution to journal › Article › peer-review
Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties
Shin, Y. K., Gao, Y., Shin, D. & van Duin, A. C. T., Sep 2021, In: Computational Materials Science. 197, 110602.Research output: Contribution to journal › Article › peer-review
ReaxFF molecular dynamics simulations of electrolyte-water systems at supercritical temperature
Dasgupta, N., Shin, Y. K., Fedkin, M. V. & van Duin, A., May 29 2020, In: The Journal of chemical physics. 152, 20, p. 204502 1 p.Research output: Contribution to journal › Article › peer-review
ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature
Dasgupta, N., Kyung Shin, Y., Fedkin, M. V. & van Duin, A. C. T., Feb 1 2020, In: Computational Materials Science. 172, 109349.Research output: Contribution to journal › Article › peer-review
Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2/Ti3C2T2MXene Heterostructures
Ganeshan, K., Shin, Y. K., Osti, N. C., Sun, Y., Prenger, K., Naguib, M., Tyagi, M., Mamontov, E., Jiang, D. E. & Van Duin, A. C. T., Dec 30 2020, In: ACS Applied Materials and Interfaces. 12, 52, p. 58378-58389 12 p.Research output: Contribution to journal › Article › peer-review
Stable metal anodes enabled by a labile organic molecule bonded to a reduced graphene oxide aerogel
Gao, Y., Wang, D., Shin, Y. K., Yan, Z., Han, Z., Wang, K., Hossain, M. J., Shen, S., AlZahrani, A., van Duin, A. C. T., Mallouk, T. E. & Wang, D., Dec 1 2020, In: Proceedings of the National Academy of Sciences of the United States of America. 117, 48, p. 30135-30141 7 p.Research output: Contribution to journal › Article › peer-review
Multiscale computational understanding and growth of 2D materials: a review
Momeni, K., Ji, Y., Wang, Y., Paul, S., Neshani, S., Yilmaz, D. E., Shin, Y. K., Zhang, D., Jiang, J. W., Park, H. S., Sinnott, S., van Duin, A., Crespi, V. & Chen, L. Q., Dec 1 2020, In: npj Computational Materials. 6, 1, 22.Research output: Contribution to journal › Review article › peer-review
Development of the ReaxFF Methodology for Electrolyte-Water Systems
Fedkin, M. V., Shin, Y. K., Dasgupta, N., Yeon, J., Zhang, W., Van Duin, D., Van Duin, A. C. T., Mori, K., Fujiwara, A., Machida, M., Nakamura, H. & Okumura, M., Mar 14 2019, In: Journal of Physical Chemistry A. 123, 10, p. 2125-2141 17 p.Research output: Contribution to journal › Article › peer-review
A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing
Gao, Y., Shin, Y. K., Martinez, D., Manogharan, G. & Van Duin, A. C. T., 2019, In: Physical Chemistry Chemical Physics. 21, 38, p. 21517-21529 13 p.Research output: Contribution to journal › Article › peer-review
Statistical Analysis of Tri-Cresyl Phosphate Conversion on an Iron Oxide Surface Using Reactive Molecular Dynamics Simulations
Khajeh, A., Hu, X., Mohammadtabar, K., Shin, Y. K., Van Duin, A. C. T., Berkebile, S. & Martini, A., May 23 2019, In: Journal of Physical Chemistry C. 123, 20, p. 12886-12893 8 p.Research output: Contribution to journal › Article › peer-review
Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+: xAlxTi2- x(PO4)3 (LATP)
Shin, Y. K., Sengul, M. Y., Jonayat, A. S. M., Lee, W., Gomez, E. D., Randall, C. A. & Van Duin, A. C. T., 2018, In: Physical Chemistry Chemical Physics. 20, 34, p. 22134-22147 14 p.Research output: Contribution to journal › Article › peer-review