The main research goal of the Kim group is to gain theoretical understanding of condensed-phase chemical and electrochemical processes at the molecular level with proper account of solvation effects. They develop and apply analytic models and computational methods, viz., statistical mechanics theory, quantum chemistry tools and molecular dynamics simulations, to quantify solvation effects on free energetics and dynamics of chemical reactions and related spectroscopy in homogeneous and heterogeneous environments. Their primary focus is on solution systems that have important environmental, biological or energy implications.
Our specific thrust areas include:
- Solvation and chemical reactions in green solvents: The primary focus is on chemical reactions involving charge shift (e.g., SN1 and electron transfer reactions) and related dynamics (e.g., dielectric relaxation and vibrational energy relaxation) in environmentally benign green solvents, in particular, room-temperature ionic liquids and supercritical water.
- Energy storage: Supercapacitors and pseudocapacitors: The main effort is directed towards quantitation of how electrode properties such as size and shape of carbon micropores and electrolyte properties, e.g., ion size, density and conductivity, control the energy and power densities of EDLCs.
- Structure and dynamics of multi-domain proteins: The current thrust is to investigate specific bindings and interactions between domains of plasminogen using various simulation techniques.
|De Young, Andrew||Graduate Studentemail@example.com|
|Dhumal, Nilesh||Graduate Studentfirstname.lastname@example.org|
|Kim, Hyunjin||Graduate Studentemail@example.com|
|Liu, Jiannan||Graduate Studentfirstname.lastname@example.org|
|Willcox, Jon||Graduate Studentemail@example.com|
|Wu, Eric||Graduate Studentfirstname.lastname@example.org|
|Yan, Fangyong||Graduate Studentemail@example.com|
- "Nanoporous Carbon Supercapacitors in an Ionic Liquid: A Computer Simulation Study," Youngseon Shim and Hyung J. Kim, ACS Nano 4, 2345 (2010)
- "Dielectric relaxation, ion conductivity, solvent rotation, and solvation dynamics in a room-temperature ionic liquid." Shim, Y., Kim, H.J. Journal of Physical Chemistry B
112(35), pp. 11028-11038 (2008).
- "Solvation, solute rotation and vibration relaxation, and electron-transfer reactions in room-temperature ionic liquids." temperature ionic liquids Shim, Y., Jeong, D., Manjari, S., Moo, Y.C., Kim, H.J. Accounts of Chemical Research
40(11), pp. 1130-1137 (2007).
- "Molecular interactions in l-ethyl-3-methylimidazolium acetate ion pair: a density functional study." Dhumal, N.R., Kim, H.J., Kiefer, J. Journal of Physical Chemistry A
113(38), pp. 10397-10404 (2009).
- "Fragility, Stokes-Einstein violation, and correlated local excitations in a coarse-grained model of an ionic liquid." ionic liquid Jeong, D., Choi, M.Y., Kim, H.J., Jung, Y. Physical Chemistry Chemical Physics
12(8), pp. 2001-2010 (2010).
- "Theoretical Study of Alkylculfonic Acids: Force-Field Development and Molecular Dynamics Simulations." Jiannan Liu, Nilesh R Dhumal, and Hyung J Kim. Journal of Phys. Chem. B 122.42 (2018)
- "Deconvolution of Conformational Equilibria in Methimazolium-Based Ionic Liquid Ion Pair: Infrared Spectroscopic and Computational Study." Nilesh R. Dhumal, Arsalan Mirjafari, and Hyung J Kim. Journal of Molecular Liquids 266 (2018)
- "Electrospraying Electrospun Nanofiber Segments into Injectable Microspheres for Potential Cell Delivery." Sunil Kumar Boda, Shixuan Chen, Kathy Chu, Hyung Joon Kim, and Jingwei Xie. ACS Applied Materials & Interfaces 10.30 (2018)
- "Establishment of a Human iPSC-and Nanofiber-Based Microphysiological Blood-Brain Barrier System." Dianjun Qi, Shaohua Wu, Hyung Joon Kim, et. al. ACS Applied Materials & Interfaces 10.26 (2018)
- "Heterogeneous dynamics of ionic liquids: A four-point time correlation function approach," Jiannan Liu, Jon A. L. Willcox, and Hyung J. Kim, Journal of chemical physics,148, 193830 (2018)