ShinYoung Kang

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  • Email
    kang10@llnl.gov
  • Phone
    (925) 423-5785
  • Organization
    Not Available

Research interests 

Dr. Kang’s research interests lie at modeling interface reactions, mass transport, and phase expression in energy applications including hydrogen production and storage, batteries, and materials degradation. Her modeling emphasizes realistic description of materials behavior by considering structural and chemical inhomogenity, defects, and environmental conditions. She also has developed and applied multiscale modeling approaches by bridging atomistic simulations, mesoscale and/or continuum scale modelings, which allow to study complex and dynamic processes from atom-scale reactions to phase-scale evolution. 

Subject Matter Expertise  

Computational materials science; Materials for renewable energy storage and conversion; Ab initio simulations; Multiscale modeling of interfaces and disordered systems 

Ph.D. in Materials Science and Engineering, MIT, Cambridge, MA 2014

B.S. in Materials Science and Engineering, Seoul National University, Seoul, South Korea 2007

Selected publications 

  1. S. Kang+*, and A. Tamm+, “Density functional study of atomic arrangements in bulk, grain boundary, and stacking fault of CrMnFeCoNi high-entropy alloy,” Computational Materials Science 230, 112456 (2023). 

  1. A. Santhosh, S. Kang, N. Keilbart, B. C. Wood, T. Klassena, P. Jerabekm and M. Dornheim, “Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications,” Journal of Materials Chemistry A 11, 18776-18789 (2023).  

  1. H. Kim, S. Kang*, J. Y. Lee, T. W. Heo, B. C. Wood, J.-H. Shim, Y. W. Cho, D. H. Kim, J.-Y. Suh*, and Y.-S. Lee*, “A new perspective on the initial hydrogenation of TiFe0.9M0.1 (M = V, Cr, Fe, Co, Ni) alloys gained from surface oxide analyses and nucleation energetics,” Applied Surface Science 610, 155443 (2023). 

  1. S. Sen-Britain, S. Kang, Z. Qi, S. Khairallah, D. Rosas, V. Som, T. Li, S. R. Qiu, Y. M. Wang, B. C. Wood, and T. Voisin, “Contribution of slags to pitting corrosion in saline water of additively manufactured 316L stainless steel with laser powder bed fusion,” Nature Communications 15, 867 (2024). 

  1. K. Kim, A. Dive, A. Grieder, N. Adelstein, S. Kang, L. Wan, and B. Wood. “Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li7La3Zr2O12 solid electrolytes,” J. Chem. Phys. 156, 221101 (2022). 

  1. Y.-J. Cho, S. Kang*, B. Wood, and E. S. Cho*, “Heteroatom-doped graphenes as actively interacting 2D encapsulation media for Mg-based hydrogen storage,” ACS Applied Materials and Interfaces 14, 20823 (2022). 

  1. C. Dun, S. Jeong, D.-H. Kwon, S. Kang*, Z. Zhang, J.-W. Lee, T. M. Mattox, T. W. Heo, B. C. Wood, and J. J. Urban*, “Hydrogen storage performance of preferentially oriented Mg/rGO hybrids,” Chemistry of Materials 34, 7, 2963 (2022).  

  1. S. Li, H. Gunda, K. G. Ray, C.-S. Wong, P. Xiao, R. W. Friddle, Y.-S. Liu, S. Kang, J. D. Sugar, R. D. Kolasinski, L. F. Wan, A. Baker, J. lee, J. Urban, K. Jasuja, M. D. Allendor, V. Stavila, and B. C. Wood, “Spontaneous Dynamical Disordering of Borophene in MgB2 and Related Metal Borides,” Nat. Commun. 12, 6268 (2021). 

  1. D. Kim, J. Koh, S. Kang*, T. W. Heo, B. C. Wood, E. S. Cho*, and S. M. Han*, “Chemomechanical effect of reduced graphene oxide encapsulation on hydrogen storage performance of Pd nanoparticles,” J. Mater. Chem. A 9 (19), 11641-11650 (2021). 

  1. B. C. Wood, T. W. Heo, S. Kang, L. Wan, and S. Li, “Beyond idealized models of nanoscale metal hydrides for hydrogen storage,” Ind. Eng. Chem. Res. 59, 5786–5796 (2020). 

  1. S. Kang, T. W. Heo, and B. C. Wood, “Morphology-dependent stability of complex metal hydrides and their intermediates using first-principles calculations,” ChemPhysChem 20, 1 (2019).  

  1. A. Schneemann, J. L. White, S. Kang, S. Jeong, L. F. Wan, E. S. Cho, T. W. Heo, D. Prendergast, J. J. Urban, B. C. Wood, M. D. Allendorf, and V. Stavila, “Nanostructured Metal Hydrides for Hydrogen Storage,” Chemical Reviews 118 (22), 10775-10839 (2018). 

 

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