Research Group Website

Presentation for Prospective Graduate Students

Educational qualifications

Postdoctoral Fellow, Materials & Process Simulation Center (Prof. W.A. Goddard III), California Institute of Technology (2000-2001)
F.M. Becket Fellow of The Electrochemical Society, Theory Department (Prof. M. Parrinello), Max-Planck-Institute for Solid State Research, Stuttgart, Germany (1999)
Ph.D., Chemical Engineering, California Institute of Technology (1999)
M.S., Applied Physics, California Institute of Technology (1998)
M.S., Chemical Engineering, Seoul National University (1993)
B.S., Chemical Engineering, Seoul National University (1991)

Courses Taught

ChE 353 Transport Phenomena
ChE 348 Numerical Methods in Chemical Engineering
ChE 379/384 Molecular Simulation of Materials

Focus

First-principles based multiscale modeling, synthesis-structure-property relationships of nanostructured materials, energy storage & conversion, carbon capture & utilization, semiconductor processing.

Research 

My research has a well-balanced emphasis on fundamentals and applications.  Using first-principles based atomistic modeling my research group has focused on developing a deeper understanding of surface chemistry, solid-solid and solid-liquid interfaces, defects and chemical impurities, and charge carrier and phonon transport in nanostructured and disordered materials.  By incorporating the fundamental knowledge and data into larger scale simulations, we have also devoted out efforts to addressing engineering problems encountered in the fabrication of energy and electronic devices.

Current focus areas include:

• First-principles modeling of surface and interfacial reactions, defects and chemical impurities, charge carrier and phonon transport, and plasma-surface interactions in disordered composite/alloy nanomaterials
• Computational design, evaluation and screening of nanostructured and nanocomposite materials systems for lithium-ion and sodium-ion batteries, electrochemical double-layer capacitors, and thermoelectric devices
• Prediction and characterization of the atomic ordering and catalytic properties of multimetallic nanoparticles for hydrogen fuel cells and multicomponent oxide semiconductors for solar-powered water splitting
• Fundamental understanding of the molecular mechanisms governing carbon dioxide capture and conversion
• Multiscale modeling of semiconductor doping, electrochemical micromachining, and gas separation

Honors & Awards

ICC Global Lecturer, Korea Advanced Institute of Science and Technology, 2011
Service Recognition Award, Korean Institute of Chemical Engineers, 2010
NSF CAREER Award, National Science Foundation, 2005
F.M. Becket Memorial Award, Electrochemical Society, 1999
Colin Garfield Fink Fellowship, Electrochemical Society, 1998
Graduate Research Award, American Vacuum Society, 1997
Constantin G. Economou Memorial Prize, California Institute of Technology, 1996
Il-Ju Academic Foundation Overseas Graduate Fellowship, 1994
Alumni Association President’s Award, College of Engineering, Seoul National University, 1991

Selected Publications

• J.-G. Cheng, K.E. Kweon, J.-S. Zhou, J.A. Alonso, P.P. Kong, Y. Liu, C.-Q. Jin, J.J. Wu, J.F. Lin, S.A. Larregola, W.-G. Yang, G.Y. Shen, A. MacDonald, A. Manthiram, G.S. Hwang, and J.B. Goodenough, “Anomalous perovskite PbRuO₃ stabilized under high pressure,” Proc. Natl. Acad. Sci. (PNAS) 110, 20003-20007 (2013).
• H.-C. Ham, D. Manogaran, K.H. Lee, K. Kwon, S.-A. Jin, D.J. You, C. Pak, and G.S. Hwang, “Communication: Enhanced Oxygen Reduction Reaction and Its Underlying Mechanism in Pd-Ir-Co Trimetallic Alloys,” J. Chem. Phys. 139, 201104/1-4 (2013).
• C.-Y. Chou and G.S. Hwang, “Role of Interface in the Lithiation of Silicon-Graphene Composites: A First Principles Study,” J. Phys. Chem. C 117, 9598-9604 (2013).
• K.E. Kweon and G.S. Hwang, “Structural phase dependent hole localization and transport in bismuth vanadate,” Phys. Rev. B 87, 205202/1-6 (2013).
• Y. Lee and G.S. Hwang, “Microsegregation effects on the thermal conductivity of silicon-germanium alloys,” J. Appl. Phys. 114, 174910/1-6 (2013).
• E. Paek, A.J. Pak, and G.S. Hwang, “A computational study of the interfacial structure and capacitance of graphene in [BMIM][PF6] ionic liquid,” J. Electrochem. Soc. 160, A1-A10 (2013).