Hwang, Gyeong S. Ph.D.

Professor and Lyondell Chemical Company Endowed Faculty Fellow in Engineering

photo of Gyeong S. Hwang
Office: CPE 4.404 Mailing Address:
Phone: (512) 471-4847 The University of Texas at Austin
Fax: McKetta Department of Chemical Engineering
Email: gshwang@che.utexas.edu 200 E Dean Keeton St. Stop C0400
UT Mail: C0400 Austin, TX 78712-1589

Research Areas: Advanced Materials, Polymers & Nanotechnology, Energy and Modeling & Simulation

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)

Ph.D., Chemical Engineering, California Institute of Technology (1999)

F.M. Becket Fellow of The Electrochemical Society, Theory Department (Prof. M. Parrinello) Max-Planck-Institute for Solid State Research, Stuttgart, Germany (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


First principles-based multiscale modeling, synthesis-structure-property relationship of nanostructured materials, surface and interface chemistry, defect and dopant structure and dynamics, semiconductor processing, fuel cells, electrochemical energy storage. Computational Materials Discovery Chart


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:

o    First-principles modeling of surface and interfacial reactions, defects and chemical impurities, charge career and phonon transport, and plasma-surface interactions in disordered composite/alloy nanomaterials

o    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

o    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

o    Fundamental understanding of the molecular mechanisms governing carbon dioxide capture and conversion

o    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

  • 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).
  • C.-L. Kuo and G.S. Hwang, “Strain-induced Formation of Surface Defects in Amorphous Silica: A Theoretical Prediction,” Phys. Rev. Lett. 100, 76104 (2008).
  • S. Lee and G.S. Hwang, “Growth and Shape Transition of Small Silicon Self-Interstitial Clusters,” Phys. Rev. B 78, 045204 (2008).
  • S.H. Lee and G.S. Hwang, “Structure, energetics and bonding of amorphous Au-Si alloys,” J. Chem. Phys 127, 224710
  • D. Yu, S. Lee, and G.S. Hwang, “On the Origin of Si Nanocrystal Formation in a Si Suboxide Matrix,“ J. Appl. Phys. 102, 84309 (2007).
  • J. Kenney and G.S. Hwang, “Prediction of stochastic behavior in differential charging of nanopatterned dielectric surfaces during plasma processing,” J. Appl. Phys. 101, 44307 (2007).
  • C.-L. Kuo and G.S. Hwang, “Structure and Interconversion of Oxygen Vacancy Related Defects on Amorphous Silica,“ Phys. Rev. Lett. 97, 66101 (2006).
  • D. Pillay, Y. Wang, and G.S. Hwang, “Prediction of Tetraoxygen Formation on Rutile TiO2(110),“ J. Am. Chem. Soc. 128, 14000 (2006).
  • S. Harrison, T. Edgar, and G.S. Hwang, “Prediction of Anomalous Fluorine-Silicon Interstitial Pair Diffusion in Crystalline Silicon,“ Phys. Rev. B-rapid communication 74, 121201 (2006).
  • D. Pillay and G. S. Hwang, “Growth and Structure of Small Au particles on TiO2(110) Rutile,” Phys. Rev. B 72, 205422 (2005).
  • S. Harrison, T. Edgar, and G. S. Hwang, “Structure, Stability, and Diffusion of Arsenic-Silicon Interstitial Pairs,” Appl. Phys. Lett. 87, 231905 (2005).
  • Y. Wang and G. S. Hwang, “Origin of Non-local Interactions in Adsorption of Polar Molecules on Si(001)-2´1,” J. Chem. Phys. 122, 164706 (2005).
  • T. Kirichenko, D. Yu, S. Banerjee, and G. S. Hwang, “Silicon interstitials at Si/SiO2 interfaces: Density functional calculations,” Phys. Rev. B 72, 35345 (2005).
  • J. Kenney, W. Shin and G. S. Hwang, “Two-dimensional Computational Model for Electrochemical Micromachining with Ultrashort Voltage Pulses,” Appl. Phys. Lett. 84, 3774 (2004).
  • Y. Wang and G. S. Hwang, “Adsorption of Au atoms on stoichiometric and reduced TiO2(110) rutile surfaces: a first principles study,” Surf. Sci. 542, 72 (2003).