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Mal

Mal Soon Lee

Basic & Appl Molec Foundations
Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352

Research Interests

  • I have been working in the field of computational physics which includes studies of catalysis, CO2 sequestration, nuclear waste disposal, clusters, high pressure physics, etc. To understand the properties of different systems such as clusters, bulk solid, porous materials, heterophase materials at different conditions of temperatures and pressures, ab initio molecular dynamics simulations and/or ab initio electronic structure calculations are employed. To analyze obtained data from simulations, I apply statistical mechanical techniques to calculate various properties which can be directly compared with experimental observations. I developed variety of codes to calculate statistical properties of system at a given temperature and/or pressure condition.

Education and Credentials

  • Ph.D. in Physics, University of Pune, India
  • M.S. in Physics, University of Delhi, India
  • B.S. in Science, Pusan National University, South Korea

Affiliations and Professional Service

  • American Chemical Society
  • American Geophysical Union

PNNL Publications

2016

  • Alexopoulos K, MS Lee, Y Liu, Y Zhi, Y Liu, MF Reyniers, GB Marin, VA Glezakou, RJ Rousseau, and JA Lercher. 2016. "Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy and Adsorption Free Energy of Ethanol in H-ZSM-5." Journal of Physical Chemistry C 120(13):7172-7182.  doi:10.1021/acs.jpcc.6b00923
  • Cantu Cantu D, JT Lee, MS Lee, DJ Heldebrant, PK Koech, CJ Freeman, RJ Rousseau, and VA Glezakou. 2016. "Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity." Journal of Physical Chemistry Letters 7(9):1646-1652.  doi:10.1021/acs.jpclett.6b00395
  • Lee MS, W Um, G Wang, AA Kruger, WW Lukens, RJ Rousseau, and VA Glezakou. 2016. "Impeding 99Tc(IV) mobility in novel waste forms." Nature Communications 7:Article No. 12067.  doi:10.1038/ncomms12067

2015

  • Lee MS, BP McGrail, RJ Rousseau, and VA Glezakou. 2015. "Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations." Scientific Reports 5:Article No. 14857.  doi:10.1038/srep14857
  • Schaef HT, JS Loring, VA Glezakou, QR Miller, J Chen, AT Owen, MS Lee, ES Ilton, AR Felmy, BP McGrail, and CJ Thompson. 2015. "Competitive Sorption of CO2 and H2O in 2:1 Layer Phyllosilicates." Geochimica et Cosmochimica Acta 16:248-257.  doi:10.1016/j.gca.2015.03.027

2014

  • Lee MS, BP McGrail, and VA Glezakou. 2014. "Microstructural Response of Variably Hydrated Ca-Rich Montmorillonite to Supercritical CO2." Environmental Science & Technology 48(15):8612-8619.  doi:10.1021/es5005889

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