Yun Kyung Shin

Affiliate Researcher
Titles and Affiliations
Associate Research Professor, Mechanical Engineering

In the News

Research Keywords

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Recent Publications

ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape-memory polyurethane

Afroz, M. M., Shin, Y. K., van Duin, A. C. T. & Li-Oakey, K. D., Oct 15 2023, In: Journal of Applied Polymer Science. 140, 39, e54466.

Research output: Contribution to journalArticlepeer-review

Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B catalyst

Ahmad, W., Koley, P., Dwivedi, S., Lakshman, R., Shin, Y. K., van Duin, A. C. T., Shrotri, A. & Tanksale, A., Dec 2023, In: Nature communications. 14, 1, 2821.

Research output: Contribution to journalArticlepeer-review

Self-limiting stoichiometry in SnSe thin films

Chin, J. R., Frye, M. B., Liu, D. S. H., Hilse, M., Graham, I. C., Shallenberger, J., Wang, K., Engel-Herbert, R., Wang, M., Shin, Y. K., Nayir, N., van Duin, A. C. T. & Garten, L. M., Jun 5 2023, In: Nanoscale. 15, 23, p. 9973-9984 12 p.

Research output: Contribution to journalArticlepeer-review

Choice of Electrolyte Impacts the Selectivity of Proton-Coupled Electrochemical Reactions on Hydrogen Titanate

Fortunato, J., Shin, Y. K., Spencer, M. A., van Duin, A. C. T. & Augustyn, V., Jun 29 2023, In: Journal of Physical Chemistry C. 127, 25, p. 11810-11821 12 p.

Research output: Contribution to journalArticlepeer-review

Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective

Gaikwad, P. S., Mondal, K., Shin, Y. K., van Duin, A. C. T. & Pawar, G., Dec 2023, In: npj Computational Materials. 9, 1, 149.

Research output: Contribution to journalReview articlepeer-review

Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS2

Mohammadtabar, K., Guerrero, E., Romero Garcia, S., Shin, Y. K., van Duin, A. C. T., Strubbe, D. A. & Martini, A., Jun 29 2023, In: Journal of Physical Chemistry C. 127, 25, p. 12171-12183 13 p.

Research output: Contribution to journalArticlepeer-review

Modeling and simulations for 2D materials: a ReaxFF perspective

Nayir, N., Mao, Q., Wang, T., Kowalik, M., Zhang, Y., Wang, M., Dwivedi, S., Jeong, G. U., Shin, Y. K. & Van Duin, A., Jul 2023, In: 2D Materials. 10, 3, 032002.

Research output: Contribution to journalReview articlepeer-review

Aqueous Stability of Metal-Organic Frameworks Using ReaxFF-Based Metadynamics Simulations

Yang, Y., Shin, Y. K., Ooe, H., Yin, X., Zhang, X., van Duin, A. C. T., Murase, Y. & Mauro, J. C., Jul 20 2023, In: Journal of Physical Chemistry B. 127, 28, p. 6374-6384 11 p.

Research output: Contribution to journalArticlepeer-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 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