Yun Kyung Shin

Affiliate Researcher
Titles and Affiliations
Associate Research Professor, Mechanical Engineering

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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., 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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalReview articlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-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 journalArticlepeer-review