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Yun Kyung Shin

Associate Research Professor


  • Mechanical Engineering

135 Research East Building


Research Areas:




  • Ph D, Chemistry, Ohio State University, 2011


Book, Chapters

  • Yun Kyung Shin, C.M. Ashraf and Adrianus C van Duin, 2019, Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile, Springer

Journal Articles

  • Nabankur Dasgupta, Yun Kyung Shin, Mark V. Fedkin and Adri van Duin, 2020, "ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature", Computational Materials Science, 172, pp. 109349
  • Mark V Fedkin, Yun Kyung Shin, N. Dasgupta, Yeon, Jejoon, Zhang, Weiwei, van Duin, Diana, Adrianus C van Duin, Kento Mori, Atsushi Fujiwara, Machida, Masahiko, Nakamura, Hiroki and Masahiko Okumura, 2019, "Development of the ReaxFF methodology for electrolyte-water systems", The Journal of Physical Chemistry A, 123, (10), pp. 2125-2141
  • Arash Khajeh, Xiaoli Hu, Karen Mohammadtabar, Yun Kyung Shin, Adri van Duin, Stephen Berkebile and Ashlie Martini, 2019, "Statistical analysis of reactive molecular dynamics simulations of tri-cresyl phosphate on iron oxide", The Journal of Physical Chemistry C, 123, (20), pp. 12886-12893
  • Yawei Gao, Yun Kyung Shin, Daniel Martinez, Guha Manogharan and Adri van Duin, 2019, "A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing", Physical Chemistry Chemical Physics, 21, (38), pp. 21517-21529
  • Yun Kyung Shin, Mert Y Sengul, ASM Jonayat, Wonho Lee, Enrique Daniel Gomez, Clive A Randall and Adri CT Van Duin, 2018, "Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li 1+ x Al x Ti 2- x (PO 4) 3 (LATP)", Physical Chemistry Chemical Physics, 20, (34), pp. 22134--22147
  • Yongjian Yang, Yun Kyung Shin, Shichun Li, Thomas D Bennett, Adri CT van Duin and John Mauro, 2018, "Enabling Computational Design of ZIFs Using ReaxFF", The Journal of Physical Chemistry B, 122, (41), pp. 9616--9624
  • Yongjian Yang, Collin J Wilkinson, Kuo-Hao Lee, Karan Doss, Thomas D Bennett, Yun Kyung Shin, Adri CT van Duin and John Mauro, 2018, "Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory", The journal of physical chemistry letters, 9, (24), pp. 6985--6990
  • Bobo Shi, Yun Kyung Shin, Ali A Hassanali and Sherwin J Singer, 2017, "Biomolecules at the amorphous silica/water interface: Binding and fluorescence anisotropy of peptides", Colloids and Surfaces B: Biointerfaces, 157, pp. 83--92
  • Naresh C Osti, Michael Naguib, Karthik Ganeshan, Yun K Shin, Alireza Ostadhossein, Adri CT van Duin, Yongqiang Cheng, Luke L Daemen, Yury Gogotsi, Eugene Mamontov and others, 2017, "Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers", Physical Review Materials, 1, (6), pp. 065406
  • Lili Gai, Yun Kyung Shin, Muralikrishna Raju, Adri CT Van Duin and Sumathy Raman, 2016, "Atomistic adsorption of oxygen and hydrogen on platinum catalysts by hybrid grand canonical monte carlo/reactive molecular dynamics", The Journal of Physical Chemistry C, 120, (18), pp. 9780--9793
  • Yun Kyung Shin, Lili Gai, Sumathy Raman and Adri CT Van Duin, 2016, "Development of a reaxff reactive force field for the pt--ni alloy catalyst", The Journal of Physical Chemistry A, 120, (41), pp. 8044--8055
  • Thomas P Senftle, Sungwook Hong, Md Mahbubul Islam, Sudhir B Kylasa, Yuanxia Zheng, Yun Kyung Shin, Chad Junkermeier, Roman Engel-Herbert, Michael J Janik, Hasan Metin Aktulga and others, 2016, "The ReaxFF reactive force-field: development, applications and future directions", NPJ Computational Materials, 2, pp. 15011
  • CCW Verlackt, EC Neyts, T Jacob, D Fantauzzi, M Golkaram, YK Shin, ACT Van Duin and A Bogaerts, 2015, "Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field", New Journal of Physics, 17, (10), pp. 103005
  • Yun Kyung Shin, Hyunwook Kwak, Alex V Vasenkov, Debasis Sengupta and Adri CT Van Duin, 2015, "Development of a ReaxFF reactive force field for Fe/Cr/O/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst", Acs Catalysis, 5, (12), pp. 7226--7236
  • Bobo Shi, Yun Kyung Shin, Ali A Hassanali and Sherwin J Singer, 2015, "DNA binding to the silica surface", The Journal of Physical Chemistry B, 119, (34), pp. 11030--11040
  • Chenyu Zou, Yun Kyung Shin, van Duin, Adri C. T., Huazhi Fang and Zi-Kui Liu, 2015, "Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field", Acta Materialia, 83, pp. 102--112
  • HZ Fang, SL Shang, Yi Wang, ZK Liu, D Alfonso, DE Alman, YK Shin, CY Zou, ACT van Duin, YK Lei and others, 2014, "First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques", Journal of Applied Physics, 115, (4), pp. 043501
  • Susanna Monti, Alessandro Corozzi, Peter Fristrup, Kaushik L Joshi, Yun Kyung Shin, Peter Oelschlaeger, Adri CT van Duin and Vincenzo Barone, 2013, "Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field", Physical Chemistry Chemical Physics, 15, (36), pp. 15062--15077
  • O Verners, YK Shin and ACT van Duin, 2013, "Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation", Journal of Applied Physics, 114, (2), pp. 023501
  • Adrianus C van Duin, Osvalds Verners and Yun-Kyung Shin, 2013, "Reactive force fields: concepts of ReaxFF and applications to high-energy materials", International Journal of Energetic Materials and Chemical Propulsion, 12, (2)
  • Tao Liang, Yun Kyung Shin, Yu-Ting Cheng, Dundar Yilmaz, Karthik Guda Vishnu, Osvalds Verners, Chenyu Zou, Simon R Phillpot, Susan Sinnott and Adri CT Van Duin, 2013, "Reactive potentials for advanced atomistic simulations", Annual Review of Materials Research, 43, pp. 109--129
  • Hyunwook Kwak, Yun Kyung Shin, Adri CT van Duin and Alex V Vasenkov, 2012, "Ab initio based multiscale modeling of alloy surface segregation", Journal of Physics: Condensed Matter, 24, (48), pp. 485006
  • Yun Kyung Shin, Hyunwook Kwak, Chenyu Zou, Alex V Vasenkov and Adri CT van Duin, 2012, "Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: Molecular dynamics study of elastic constants, diffusion, and segregation", The Journal of Physical Chemistry A, 116, (49), pp. 12163--12174
  • Yun Kyung Shin, Tzu-Ray Shan, Tao Liang, Mark J Noordhoek, Susan Sinnott, Adri CT van Duin and Simon R Phillpot, 2012, "Variable charge many-body interatomic potentials", Mrs Bulletin, 37, (5), pp. 504--512
  • Hui Zhang, Ali A Hassanali, Yun Kyung Shin, Chris Knight and Sherwin J Singer, 2011, "The water--amorphous silica interface: Analysis of the Stern layer and surface conduction", The Journal of chemical physics, 134, (2), pp. 024705
  • Ali A Hassanali, Hui Zhang, Chris Knight, Yun Kyung Shin and Sherwin J Singer, 2010, "The dissociated amorphous silica surface: Model development and evaluation", Journal of chemical theory and computation, 6, (11), pp. 3456--3471
  • Guosheng Li, Yun Kyung Shin and Hyun Jin Hwang, 2006, "The photodissociation reaction dynamics of CF 3 I at 304 nm (Q 0+ 3, Q 1 1? Q 0+ 3, and Q 1 3)", The Journal of chemical physics, 125, (21), pp. 214312
  • Guosheng Li, Yun Kyung Shin and Hyun Jin Hwang, 2005, "State-to-state reaction dynamics of CH3I photodissociation at 304 nm", The Journal of Physical Chemistry A, 109, (41), pp. 9226--9231

Research Projects

Honors and Awards


Service to Penn State:

Service to External Organizations:




With more than 60 faculty members, 330 graduate students, and 800 undergraduate students, the Penn State Department of Mechanical Engineering embraces a culture that welcomes individuals with a diversity of backgrounds and expertise. Our faculty and students are innovating today what will impact tomorrow’s solutions to meeting our energy needs, homeland security, biomedical devices, and transportation systems. We offer B.S. degrees in mechanical engineering as well as resident (M.S., Ph.D.) and online (M.S.) graduate degrees in mechanical engineering. See how we’re inspiring change and impacting tomorrow at

Department of Mechanical Engineering

137 Reber Building

The Pennsylvania State University

University Park, PA 16802-4400

Phone: 814-865-2519