Carnegie Mellon University

Hyung Kim

Hyung J. Kim

Professor, Chemistry


1988     Ph.D. State University of New York at Stony Brook


Theoretical and computational chemistry, equilibrium and nonequilibrium statistical mechanics, computer simulations, chemical reactions and spectroscopy in solution, green solvents, supercapacitors, multi-domain proteins


Solvation and chemical reactions in green solvents

Most chemical reactions occur in a solution environment, which alters significantly free energies and dynamics (and sometimes reaction mechanisms) of reaction systems through short-range and Coulombic interactions, compared to the gas phase. A classic example is solvolysis of halo-alkanes. Their SN1 kinetics become accelerated by many orders of magnitude in solvents like water, compared to the elimination pathway in the gas-phase pyrolysis. Therefore the influence of dissolution, commonly referred to as “solvation effect”, is critical to understanding kinetics (e.g., rate constant) and thermodynamics (e.g., equilibrium constant) of solution-phase reactions. By employing analytic theory and modern computational techniques, we study solvation effects in homogeneous (i.e., bulk solvent) and heterogeneous (e.g., interface and nano-confinement) environments. Our 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.

Computational study of supercapacitors and pseudocapacitors

Electric double layer capacitors (EDLCs) offer a promising energy storage system thanks to their high energy density and good power performance. Using computational methods, we study EDLCs based on microporous carbon electrodes in ionic liquids and organic electrolytes. Our 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

Conformational changes of multi-domain proteins usually have a crucial influence on their functions. An excellent example is the activation of plasminogen to plasmin, which plays a key role in fibrinolysis. While there is strong experimental evidence that its activation is accompanied by closed-to-open conformational changes, 3D structure of entire plasminogen is not well understood. To gain insight into this important problem, we are performing large-scale simulations in collaboration with the Llinas group. Our current thrust is to investigate specific bindings and interactions between domains of plasminogen using various simulation techniques.


Dicationic Type Quaternary Ammonium Salts as Candidates of Desiccants for an Air-Conditioning System
Toshiyuki Itoh, Mariko Hiramatsu, Kentaro Kamada, Toshiki Nokami, Hiroshi Nakayama, Kenichi Yagi, Fangyong Yan and H. J. Kim, ACS Sus. Chem. Eng. 2021, 9, 14502–14514. (

Computer Aided Design of Post-polymerization Modification Reaction Based on Aminolysis of α,α-Difluoroacetate Esters
Ryohei Kakuchi, Kota Fukasawa, Moriya Kikuchi, Atsushi Narumi, Seigou Kawaguchi, Yao Li, Hyung Kim and Hideki Amii, Macromolecules 2021, 5, 364–372. (

Vibrational Spectroscopy of Imidazolium-based Ionic Liquids: A Combined MD/DFT Study
Jiannan Liu, Nilesh R. Dhumal, Hyunjin Kim and Hyung J. Kim, J. Mol. Liq. 2019, 292, 111282/1–9. (

Theoretical Study of Alkylsulfonic Acids: Force Field Development and Molecular Dynamics Simulations
Jiannan Liu, Nilesh R. Dhumal and Hyung J. Kim, J. Phys. Chem. B, 2018, 122 (42), 9747–9756. (

CS2 capture in the ionic liquid 1-alkyl-3-methylimidazolium acetate: reaction mechanism and free energetics
Fangyong Yan, Ryohei Kakuchi, Kenji Takahashi and Hyung J. Kim, Phys. Chem. Chem. Phys. 2018, 20 (29), 19339–19349. ( *2018 PCCP Hot Article

Heterogeneous Dynamics of Ionic Liquids: A Four-Point Time Correlation Function Approach
Jiannan Liu, Jon A. L. Willcox and Hyung J. Kim, J. Chem. Phys. 2018, 148, 193830/1–9. (

A Molecular Dynamics Study of Water Flow Across Multiple Layers of Pristine, Oxidized, and Mixed Regions of Graphene Oxide: Effect of Graphene Oxide Layer-to-Layer Distance
Jon A. L. Willcox and Hyung J. Kim, J. Phys. Chem. C 2017, 121, 23659–23668. (

Shuttling Single Metal Atom in and out of a Metal Nanoparticle
Shuxin Wang, Hadi Abroshan, Chong Liu, Tian-Yi Luo, Manzhou Zhu, Hyung J. Kim, Nathaniel L. Rosi, and Rongchao Jin, Nature Commun. 2017, 8, 848/1–7. (

Dielectric Relaxation of the Ionic Liquid 1-Ethyl-3-methylimidazolium Ethylsulfate: Microwave and Far-IR Properties
Nilesh R. Dhumal, Johannes Kiefer, David Turton, Klaas Wynne, and Hyung J. Kim, J. Phys. Chem. B 2017, 121, 4845–4851. (

Spectroscopic and MD Study of Dynamic and Structural Heterogeneities in Ionic Liquids
Eric C. Wu, Hyung J. Kim and Linda A. Peteanu, J. Phys. Chem. B 2017, 121, 1100–1107. (

A Molecular Dynamics Study of Water Flow Across Multiple Layers of Pristine, Oxidized, and Mixed Regions of Graphene Oxide
Jon A. L. Willcox and Hyung J. Kim, ACS Nano 2017, 11, 2187–2193. (

Gold Nanoclusters Promote Electrocatalytic Water Oxidation at the Nanocluster/CoSe2 Interface
Shuo Zhao, Renxi Jin, Hadi Abroshan, Chenjie Zeng, Hui Zhang, Stephen D. House, Eric Gottlieb, Hyung J. Kim, Judith C. Yang and Rongchao Jin, J. Am. Chem. Soc. 2017, 139, 1077–1080. (

A mechanistic insight into organocatalytic properties of imidazolium-based ionic liquids and a positive co-solvent effect on cellulose modification reactions in an ionic liquid
Ryohei Kakuchi, Ryo Ito, Shuhei Nomura, Hadi Abroshan, Kazuaki Ninomiya, Tomoyuki Ikai, Katsuhiro Maeda, Hyung J. Kim and Kenji Takahashi, RSC Adv. 2017, 7, 9423–9430. (

CO2 capture in ionic liquid 1-alkyl- 3-methylimidazolium acetate: A concerted mechanism without carbene
Fangyong Yan, Nilesh R. Dhumal and Hyung J. Kim, Phys. Chem. Chem. Phys. 2017, 19, 1361–1368. (

Excitation-energy dependence of solvation dynamics in room-temperature ionic liquids
D. Kim, S.-W. Park, Y. Shim, H. J. Kim and Y. Jung, J. Chem. Phys. 2016, 145, 044502/1–8. (

Influence of Water on the Chemistry and Structure of the Metal Organic Framework Cu3(btc)2
Manish P. Singh, Nilesh R. Dhumal, Hyung J. Kim, Johannes Kiefer, and James A. Anderson, J. Phys. Chem. C 2016, 120, 17323–17333. (

A Computer Simulation Study of Graphene Oxide Supercapacitors: Charge Screening Mechanism
S.-W. Park, A. D. DeYoung, N. R. Dhumal, Y. Shim, H. J. Kim and Y. Jung, J. Phys. Chem. Lett. 2016, 7, 1180–1186. (

Theoretical study of interactions of a Li+(CF3SO2)2N ion pair with CR3(OCR2CR2)nOCR3 (R = H or F)
Hadi Abroshan, Nilesh R. Dhumal, Youngseon Shim and Hyung J. Kim, Phys. Chem. Chem. Phys., 2016, 18, 6754–6762. (

Molecular mechanism for the activation of Au25(SCH2CH2Ph)18 nanoclusters by imidazolium-based ionic liquids for catalysis
Hadi Abroshan, Gao Li, Jizhi Lin, Hyung J. Kim, Rongchao Jin, Journal of Catalysis, 2016, 337, 72–79 (

Molecular Interactions of a Cu-Based Metal Organic Framework with a Confined Imidazolium-Based Ionic Liquid: A Combined Density-Functional Theory and Experimental Vibrational Spectroscopy Study
N. R. Dhumal, M. P. Singh, J. A. Anderson, J. Kiefer and H. J. Kim, J. Phys. Chem. C 2016, 120, 3295–3304.


Years Position
2002–present Professor of Chemistry, Carnegie Mellon University
2002–2015 Head of Chemistry, Carnegie Mellon University
2001–2002 Interim Head of Chemistry, Carnegie Mellon University
1998–2002 Associate Professor of Chemistry, Carnegie Mellon University
1992–1998 Assistant Professor of Chemistry, Carnegie Mellon University
1988–1992 Postdoctoral research fellow, University of Colorado, Boulder

Awards and Distinctions

Years Award
2020 Invitational Fellowship, JSPS (Japan Society for the Promotion of Science)
2008-present KIAS Scholar, School of Computational Sciences, Korea Institute for Advanced Study
2007 Adjunct Professor of Physics, Korea University
2001 Visiting Associate Professor of Chemistry, University of Colorado, Boulder
2001 Distinguished Visiting Associate Professor of Physics, BK21, Seoul National University