Skip to Main Content U.S. Department of Energy
Fundamental and Computational Sciences Directorate

Staff information

Vanda

Vanda Glezakou

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

Research Interests

  • Studies of CO2 sorption mechanism in shale components
  • Solvent transformation for post-combustion CO2 separation
  • Mechanistic studies for metal organic framework self-assembly
  • Catalyst design for hydrometallation/transmetallation reactions

Education and Credentials

  • PhD in Physical/Theoretical Chemistry, Iowa State University
  • B.S. Chemistry, National Kapodistrian University of Athens, Greece

Affiliations and Professional Service

  • American Chemical Society
  • American Geophysical Union

PNNL Publications

2018

  • Lee M., B.P. McGrail, R.J. Rousseau, and V. Glezakou. 2018. "Molecular level investigation of CH4 and CO2 adsorption in hydrated Ca-Montmorillonite." Journal of Physical Chemistry C 122, no. 2:1125-1134. PNNL-SA-125044. doi:10.1021/acs.jpcc.7b05364

2017

  • Cantu Cantu D., D. Malhotra, P.K. Koech, D.J. Heldebrant, F. Zheng, C.J. Freeman, and R.J. Rousseau, et al. 2017. "Integrated Solvent Design for CO2 Capture and Viscosity Tuning." Energy Procedia 114. PNNL-SA-121494. doi:10.1016/j.egypro.2017.03.1215
  • Cantu Cantu D., Y. Wang, Y. Yoon, V.A. Glezakou, R.J. Rousseau, and R.S. Weber. 2017. "Heterogeneous Catalysis in Complex, Condensed Reaction Media." Catalysis Today 289. PNNL-SA-118180. doi:10.1016/j.cattod.2016.08.025
  • Childers M.I., M. Nguyen, K.A. Rod, P.K. Koech, W. Um, J. Chun, and V. Glezakou, et al. 2017. "Polymer-Cement Composites with Self-Healing Ability for Geothermal and Fossil Energy Applications." Chemistry of Materials 29, no. 11:4708-4718. PNNL-SA-127162. doi:10.1021/acs.chemmater.7b00344
  • Heldebrant D.J., P.K. Koech, R.J. Rousseau, V. Glezakou, D. Cantu Cantu, D. Malhotra, and F. Zheng, et al. 2017. "Are Water-Lean Solvent Systems Viable for Post-Combustion CO2 Capture?." Energy Procedia 114. PNNL-SA-121489. doi:10.1016/j.egypro.2017.03.1218
  • Heldebrant D.J., P.K. Koech, V. Glezakou, R.J. Rousseau, D. Malhotra, and D. Cantu Cantu. 2017. "Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities and Outlook." Chemical Reviews 117, no. 14:9594-9624. PNNL-SA-122499. doi:10.1021/acs.chemrev.6b00768
  • Malhotra D., J.P. Page, M.E. Bowden, A.J. Karkamkar, D.J. Heldebrant, V. Glezakou, and R.J. Rousseau, et al. 2017. "Phase-Change Aminopyridines as Carbon Dioxide Capture Solvents." Industrial and Engineering Chemistry Research 56, no. 26:7534-7540. PNNL-SA-124645. doi:10.1021/acs.iecr.7b00874
  • Malhotra D., P.K. Koech, D.J. Heldebrant, D. Cantu Cantu, F. Zheng, V. Glezakou, and R.J. Rousseau. 2017. "Reinventing design principles for developing low-viscosity carbon dioxide-binding organic liquids for flue gas clean up." ChemSusChem 10, no. 3:636-642. PNNL-SA-121959. doi:10.1002/cssc.201601622
  • Nguyen M., R. Mu, D. Cantu Cantu, I.V. Lyubinetsky, V. Glezakou, Z. Dohnalek, and R.J. Rousseau. 2017. "Dynamics, stability, and adsorption states of water on oxidized RuO2(110)." Journal of Physical Chemistry 121, no. 34:18505-18/515. PNNL-SA-126877. doi:10.1021/acs.jpcc.7b03280
  • Wang Z., Y. Wang, R. Mu, Y. Yoon, A.P. Dahal, G.K. Schenter, and V. Glezakou, et al. 2017. "Probing Equilibrium of Molecular and Deprotonated Water on TiO2(110)." Proceedings of the National Academy of Sciences of the United States of America 114, no. 8:1801-1805. PNNL-SA-119143. doi:10.1073/pnas.1613756114
  • Xu C., M. Lee, Y. Wang, D. Cantu Cantu, J. Li, V. Glezakou, and R.J. Rousseau. 2017. "Structural Rearrangement of Au-Pd Nanoparticles Under Reactions Conditions: An Ab Initio Molecular Dynamics Study." ACS Nano 11, no. 2:1649-1658. PNNL-SA-122190. doi:10.1021/acsnano.6b07409

2016

  • Alexopoulos K., M. Lee, Y. Liu, Y. Zhi, Y. Liu, M. Reyniers, and G.B. Marin, et al. 2016. "Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy and Adsorption Free Energy of Ethanol in H-ZSM-5." Journal of Physical Chemistry C 120, no. 13:7172-7182. PNNL-SA-116157. doi:10.1021/acs.jpcc.6b00923
  • Cantu Cantu D., D. Malhotra, P.K. Koech, D.J. Heldebrant, F. Zheng, C.J. Freeman, and R.J. Rousseau, et al. 2016. "Structure-Property Reduced Order Model for Viscosity Prediction in Single-Component CO2- Binding Organic Liquids." Green Chemistry 18, no. 22:10.1039/C6GC02203K. PNNL-SA-119405. doi:10.1039/c6gc02203k
  • Cantu Cantu D., J. Lee, M. Lee, D.J. Heldebrant, P.K. Koech, C.J. Freeman, and R.J. Rousseau, et al. 2016. "Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity." Journal of Physical Chemistry Letters 7, no. 9:1646-1652. PNNL-SA-114453. doi:10.1021/acs.jpclett.6b00395
  • Heldebrant D.J., P.K. Koech, R.J. Rousseau, and V.A. Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 1, Q3, 2014. PNNL-24285. Richland, WA: Pacific Northwest National Laboratory.
  • Heldebrant D.J., P.K. Koech, R.J. Rousseau, and V.A. Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 2, Q5, 2015. PNNL-24860. Richland, WA: Pacific Northwest National Laboratory.
  • Heldebrant D.J., P.K. Koech, R.J. Rousseau, and V.A. Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations. PNNL-24032. Richland, WA: Pacific Northwest National Laboratory.
  • Heldebrant D.J., R.J. Rousseau, and V.A. Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations Quarterly Progress Report, Budget Period 1, Q4, 2015. PNNL-24530. Richland, WA: Pacific Northwest National Laboratory.
  • Henderson M.A., R. Mu, A.P. Dahal, I. Lyubinetsky, Z. Dohnalek, V.A. Glezakou, and R.J. Rousseau. 2016. "Light Makes a Surface Banana-bond Split: Photodesorption of Molecular Hydrogen from RuO2(110)." Journal of the American Chemical Society 138, no. 28:8714-8717. PNNL-SA-117971. doi:10.1021/jacs.6b05083
  • Lebarbier V.M., R.A. Dagle, L. Kovarik, A. Genc, Y. Wang, M.E. Bowden, and H. Wan, et al. 2016. "Steam Reforming of Hydrocarbons from Biomass-Derived Syngas over MgAl2O4-Supported Transition Metals and Bimetallic IrNi Catalysts." Applied Catalysis. B, Environmental 184. PNNL-24262. doi:10.1016/j.apcatb.2015.11.022
  • Lee M., W. Um, G. Wang, A.A. Kruger, W.W. Lukens, R.J. Rousseau, and V.A. Glezakou. 2016. "Impeding 99Tc(IV) mobility in novel waste forms." Nature Communications 7. PNNL-SA-114552. doi:10.1038/ncomms12067
  • Wang Y., D. Cantu Cantu, M. Lee, J. Li, V.A. Glezakou, and R.J. Rousseau. 2016. "CO Oxidation on Au/TiO2: Condition-Dependent Active Sites and Mechanistic Pathways." Journal of the American Chemical Society 138, no. 33:10467-10476. PNNL-SA-117883. doi:10.1021/jacs.6b04187

2015

  • Koech P.K., D. Malhotra, D.J. Heldebrant, D. Cantu Cantu, V.A. Glezakou, and R.J. Rousseau. 2015. "Synthesis and characterization of low viscosity carbon dioxide binding organic liquids for flue gas clean up." In Energy & Fuels Preprints Presented at the 249th ACS National Meeting & Exposition, March 22-26, 2015, Denver, Colorado, 60, 628-630. Washington, District Of Columbia:American Chemical Society. PNNL-SA-106437.
  • Lee M., B.P. McGrail, R.J. Rousseau, and V.A. Glezakou. 2015. "Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations." Scientific Reports 5. PNNL-SA-105852. doi:10.1038/srep14857
  • Mu R., D. Cantu Cantu, V.A. Glezakou, I. Lyubinetsky, R.J. Rousseau, and Z. Dohnalek. 2015. "Deprotonated Water Dimers: The Building Blocks of Segmented Water Chains on Rutile RuO2(110)." Journal of Physical Chemistry C 119, no. 41:23552-23558. PNNL-SA-111243. doi:10.1021/acs.jpcc.5b07158
  • Schaef H.T., J.S. Loring, V.A. Glezakou, Q.R. Miller, J. Chen, A.T. Owen, and M. Lee, et al. 2015. "Competitive Sorption of CO2 and H2O in 2:1 Layer Phyllosilicates." Geochimica et Cosmochimica Acta 16. PNNL-SA-101900. doi:10.1016/j.gca.2015.03.027
  • Schwenzer B., L. Cosimbescu, V.A. Glezakou, A.J. Karkamkar, Z. Wang, and R.S. Weber. 2015. "Use of Solvatochromism to Assay Preferential Solvation of a Prototypic Catalytic Site." Topics in Catalysis 58, no. 4-6:258-270. PNNL-SA-101069. doi:10.1007/s11244-015-0367-z
  • Wang Y., D. Mei, V.A. Glezakou, J. Li, and R.J. Rousseau. 2015. Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles. PNNL-SA-106120. doi:10.1038/ncomms7511
  • Yoon Y., Y. Wang, R.J. Rousseau, and V.A. Glezakou. 2015. "Impact of nonadiabatic charge transfer on the rate of redox chemistry of carbon oxides on rutile TiO2 (110) surface." ACS Catalysis 5, no. 3:1764-1771. PNNL-SA-106896. doi:10.1021/cs501873m

2014

  • Cantu Cantu D., B.P. McGrail, and V.A. Glezakou. 2014. "Formation mechanism of the secondary building unit in a chromium terephthalate metal-organic framework." Chemistry of Materials 26, no. 22:6401-6409. PNNL-SA-103317. doi:10.1021/cm5027859
  • Heldebrant D.J., V.A. Glezakou, P.K. Koech, P.M. Mathias, D. Cantu Cantu, R.J. Rousseau, and D. Malhotra, et al. 2014. "Evaluating transformational solvent systems for post-combustion CO2 separations." Energy Procedia 63. PNNL-SA-115535. doi:10.1016/j.egypro.2015.12.336
  • Lee M., B.P. McGrail, and V.A. Glezakou. 2014. "Microstructural Response of Variably Hydrated Ca-Rich Montmorillonite to Supercritical CO2." Environmental Science & Technology 48, no. 15:8612-8619. PNNL-SA-99819. doi:10.1021/es5005889
  • Lercher J.A., A.M. Appel, T. Autrey, R.M. Bullock, D.M. Camaioni, H.M. Cho, and D.A. Dixon, et al. 2014. "Multifunctional Catalysts to Synthesize and Utilize Energy Carriers." In Frontiers at the Interface between Homogeneous and Heterogeneous Catalysis, II, 207-219. Washington, District Of Columbia:U.S. Department of Energy, Office of Science. PNNL-SA-103068.
  • Mei D., V.A. Glezakou, V.M. Lebarbier, L. Kovarik, H. Wan, K.O. Albrecht, and M.A. Gerber, et al. 2014. "Highly Active and Stable MgAl2O4 Supported Rh and Ir Catalysts for Methane Steam Reforming: A Combined Experimental and Theoretical Study." Journal of Catalysis 316. PNNL-SA-99099. doi:10.1016/j.jcat.2014.04.021
  • Mu R., D. Cantu Cantu, X. Lin, V.A. Glezakou, Z. Wang, I. Lyubinetsky, and R.J. Rousseau, et al. 2014. "Dimerization Induced Deprotonation of Water on RuO2(110)." The Journal of Physical Chemistry Letters 5, no. 19:3445-3450. PNNL-SA-103828. doi:10.1021/jz501810g
  • Schaef H.T., C.L. Davidson, A.T. Owen, Q.R. Miller, J.S. Loring, C.J. Thompson, and D.H. Bacon, et al. 2014. "CO2 Utilization and Storage in Shale Gas Reservoirs: Experimental Results and Economic Impacts." Energy Procedia 63. PNNL-SA-105772. doi:10.1016/j.egypro.2014.11.819
  • Schaef H.T., V.A. Glezakou, A.T. Owen, S. Ramprasad, P.F. Martin, and B.P. McGrail. 2014. "Surface Condensation of CO2 onto Kaolinite." Environmental Science & Technology Letters 1, no. 2:142-145. PNNL-SA-98478. doi:10.1021/ez400169b

2013

  • Albrecht K.O., V.A. Glezakou, R.J. Rousseau, M.H. Engelhard, T. Varga, R.J. Colby, and J.E. Jaffe, et al. 2013. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational Report. PNNL-22697. Richland, WA: Pacific Northwest National Laboratory.
  • Glezakou V.A., and B.P. McGrail. 2013. "Density functional simulations as a tool to probe molecular interactions in wet supercritical CO2." In Application of Molecular Modeling to Challenges in Clean Energy. ACS Symposium Series, edited by G Fitzgerald and N Govind. 31-49. Washington Dc:American Chemical Society. PNNL-SA-92743.
  • Mei D., V.M. Lebarbier, R.J. Rousseau, V.A. Glezakou, K.O. Albrecht, L. Kovarik, and M.D. Flake, et al. 2013. "Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts." ACS Catalysis 3, no. 6:1133-1143. PNNL-SA-93222. doi:10.1021/cs4000427
  • Wang Y., Y. Yoon, V.A. Glezakou, J. Li, and R.J. Rousseau. 2013. "The Role of Reducible Oxide-Metal Cluster Charge Transfer in Catalytic Processes: New Insights on The Catalytic Mechanism of CO Oxidation on Au/TiO2 from Ab Initio Molecular Dynamics." Journal of the American Chemical Society 135, no. 29:10673-10683. PNNL-SA-93957. doi:10.1021/ja402063v

2012

  • Glezakou V.A., B.P. McGrail, and H.T. Schaef. 2012. "Molecular interactions of SO2 with carbonate minerals under co-sequestration conditions: a combined experimental and theoretical study." Geochimica et Cosmochimica Acta 92. PNNL-SA-83215. doi:10.1016/j.gca.2012.06.015
  • Glezakou V.A., J.E. Jaffe, R.J. Rousseau, D. Mei, S.M. Kathmann, K.O. Albrecht, and M.J. Gray, et al. 2012. "The Role of Ir in Ternary Rh-Based Catalysts for Syngas Conversion to C2+ Oxygenates." Topics in Catalysis 55, no. 7-10:595-600. PNNL-SA-85103. doi:10.1007/s11244-012-9836-9
  • Lin X., Y. Yoon, N.G. Petrik, Z. Li, Z. Wang, V.A. Glezakou, and B.D. Kay, et al. 2012. "Structure and Dynamics of CO2 on Rutile TiO2(110)-1x1." Journal of Physical Chemistry C 116, no. 50:26322-26334. PNNL-SA-89052. doi:10.1021/jp308061j
  • Windisch C.F., V.A. Glezakou, P.F. Martin, B.P. McGrail, and H.T. Schaef. 2012. "Raman Spectrum of Supercritical C18O2 and Re-Evaluation of the Fermi Resonance." Physical Chemistry Chemical Physics. PCCP 14, no. 8:2560-2566. PNNL-SA-79421. doi:10.1039/c1cp22349f

2011

  • Glezakou V.A., and W.A. De Jong. 2011. "Cluster-Models for Uranyl(VI) Adsorption on alpha-Alumina." Journal of Physical Chemistry A 115, no. 7:1257-1263. PNNL-SA-74630.

2010

  • Glezakou V.A., R.J. Rousseau, L.X. Dang, and B.P. McGrail. 2010. "'Structure, Dynamics and Vibrational Spectrum of Supercritical CO2/H2O Mixtures from Ab Initio Molecular Dynamics as a Function of Water Cluster Formation." Physical Chemistry Chemical Physics. PCCP 12, no. 31:8759-8771. PNNL-SA-68735. doi:10.1039/B923306G
  • Glezakou V.A., S.T. Elbert, S.S. Xantheas, and K. Ruedenberg. 2010. "Analysis of Bonding Patterns in the Valence Isoelectronic series O-3, S-3, SO2 and OS2 in Terms of Oriented Quasi-Atomic Molecular Orbitals." Journal of Physical Chemistry A 114, no. 33:8923-8931. PNNL-SA-73193.
  • Mei D., R.J. Rousseau, S.M. Kathmann, V.A. Glezakou, M.H. Engelhard, W. Jiang, and C.M. Wang, et al. 2010. "Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study." Journal of Catalysis 271, no. 2:325-342. PNNL-SA-68644.

2009

  • Glezakou V.A., and P. Taylor. 2009. "On the electron affinity of B2." European Journal of Mass Spectrometry 15, no. 2:337-341. PNNL-SA-62678. doi:10.1255/ejms.988
  • Glezakou V.A., L.X. Dang, and B.P. McGrail. 2009. "Spontaneous activation of CO2 and possible corrosion pathways on the low-index Iron surface Fe(100)." Journal of Physical Chemistry C 113, no. 9:3691-3696. PNNL-SA-61914.
  • McGrail B.P., H.T. Schaef, V.A. Glezakou, L.X. Dang, and A.T. Owen. 2009. "Water Reactivity in the Liquid and Supercritical CO2 Phase: Has Half the Story Been Neglected?." Energy Procedia 1, no. 1:3415-3419. PNNL-SA-68583. doi:10.1016/j.egypro.2009.02.131

2007

  • Glezakou V.A., M. Dupuis, and C.J. Mundy. 2007. "Acid/base equilibria in clusters and their role in proton exchange membranes: Computational insight." Physical Chemistry Chemical Physics. PCCP 9, no. 43:5752-5760. PNNL-SA-55907. doi:10.1039/b709752b

2006

  • Dang L.X., G.K. Schenter, V.A. Glezakou, and J.L. Fulton. 2006. "Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+, and Cl- ions in solution." Journal of Physical Chemistry B 110, no. 47:23644-23654. PNNL-SA-51118.
  • Glezakou V.A., Y. Chen, J.L. Fulton, G.K. Schenter, and L.X. Dang. 2006. "Electronic Structure, Statistical Mechanical Simulations, and EXAFS Spectroscopy of Aqueous Potassium." Theoretical Chemistry Accounts 115, no. 2-3:86-99. PNNL-SA-45815. doi:10.1007/s00214-005-0054-4

Science at PNNL

Core Research Areas

User Facilities

Centers & Institutes

Research Highlights

View All Research Highlights & Staff Accomplishments

RSS Feed

Contacts