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Fundamental and Computational Sciences Directorate

Staff information

Sebastien Kerisit

Geochemistry
Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-96
Richland, WA 99352
509/371-6382

PNNL Publications

2013

  • Fenter P, SN Kerisit, P Raiteri, and JD Gale. 2013. "Is the Calcite-Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data." Journal of Physical Chemistry C 117(10):5028-5042.  doi:10.1021/jp310943s
  • Liu C, J Shang, SN Kerisit, JM Zachara, and W Zhu. 2013. "Scale-Dependent Rates of Uranyl Surface Complexation Reaction in Sediments." Geochimica et Cosmochimica Acta 105:326-341.  doi:10.1016/j.gca.2012.12.003

2012

  • Kerisit SN, and C Liu. 2012. "Diffusion and Adsorption of Uranyl Carbonate Species in Nanosized Mineral Fractures." Environmental Science & Technology 46(3):1632-1640.  doi:10.1021/es2027696
  • Kerisit SN, and EM Pierce. 2012. "Monte Carlo Simulations of the Dissolution of Borosilicate Glasses in Near-Equilibrium Conditions." Journal of Non-crystalline Solids 358(10):1324-1332.  doi:10.1016/j.jnoncrysol.2012.03.003
  • Kerisit SN, JH Weare, and AR Felmy. 2012. "Structure and Dynamics of Forsterite-scCO2/H2O Interfaces as a Function of Water Content." Geochimica et Cosmochimica Acta 84:137-151.  doi:10.1016/j.gca.2012.01.038
  • Wang Z, YL Xie, LW Campbell, F Gao, and SN Kerisit. 2012. "Monte Carlo simulations of electron thermalization in alkali iodide and alkaline-earth fluoride scintillators ." Journal of Applied Physics 112(1):014906 .  doi:10.1063/1.4736088
  • Yu J, ML Sushko, SN Kerisit, KM Rosso, and J Liu. 2012. "Kinetic Monte Carlo Study of Ambipolar Lithium Ion and Electron-Polaron Diffusion into Nanostructured TiO2." The Journal of Physical Chemistry Letters 3(15):2076-2081.  doi:10.1021/jz300562v

2011

  • Kerisit SN, and EM Pierce. 2011. "Monte Carlo Simulations of the Dissolution of Borosilicate and Aluminoborosilicate Glasses in Dilute Aqueous Solutions." Geochimica et Cosmochimica Acta 75(18):5296-5309.  doi:10.1016/j.gca.2011.06.036
  • Kerisit SN. 2011. "Water Structure at Hematite-Water Interfaces." Geochimica et Cosmochimica Acta 75(8):2043-2061.  doi:10.1016/j.gca.2011.01.026
  • Zarzycki PP, SN Kerisit, and KM Rosso. 2011. "Computational methods for intramolecular electron transfer in a ferrous-ferric iron complex." Journal of Colloid and Interface Science 361(1):293-306. 
  • Gao F, YL Xie, SN Kerisit, LW Campbell, and WJ Weber. 2011. "Yield, variance and spatial distribution of electron-hole pairs in CsI." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 652(1):564-567.  doi:10.1016/j.nima.2010.08.063
  • Kerisit SN, AR Felmy, and ES Ilton. 2011. "Atomistic Simulations of Uranium Incorporation into Iron (Hydr)Oxides." Environmental Science & Technology 45(7):2770-2776. 
  • Pierce EM, DH Bacon, SN Kerisit, CF Windisch, Jr, KJ Cantrell, MM Valenta, SD Burton, and JH Westsik, Jr. 2011. Integrated Disposal Facility FY2011 Glass Testing Summary Report. PNNL-20781, Pacific Northwest National Laboratory, Richland, WA. 
  • Vijayakumar M, SN Kerisit, KM Rosso, SD Burton, JA Sears, Jr, Z Yang, GL Graff, J Liu, and JZ Hu. 2011. "Lithium Diffusion in Li4Ti5O12 at High Temperatures." Journal of Power Sources 196(4):2211-2220. 
  • Wang Z, YL Xie, BD Cannon, LW Campbell, F Gao, and SN Kerisit. 2011. "Computer Simulation of Electron Thermalization in CsI and CsI(Tl)." Journal of Applied Physics 110(6):Article No. 064903.  doi:10.1063/1.3632969

2010

  • Kerisit SN, and C Liu. 2010. "Molecular Simulation of the Diffusion of Uranyl Carbonate Species in Aqueous Solution." Geochimica et Cosmochimica Acta 74(17):4937-4952.  doi:10.1016/j.gca.2010.06.007
  • Skomurski FN, SN Kerisit, and KM Rosso. 2010. "Structure, Charge Distribution, and Electron Hopping Dynamics in Magnetite (Fe3O4) (100) Surfaces from First Principles." Geochimica et Cosmochimica Acta 74(15):4234-4248. 
  • Zarzycki PP, SN Kerisit, and KM Rosso. 2010. "Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride Electrolyte Interfaces ." Journal of Physical Chemistry C 114(19):8905-8916. 
  • Kerisit SN, KM Rosso, Z Yang, and J Liu. 2010. "Computer Simulation of the Phase Stabilities of Lithiated TiO2 Polymorphs." Journal of Physical Chemistry C 114(44):19096-19107.  doi:10.1021/jp103809s
  • Pierce EM, DH Bacon, SN Kerisit, CF Windisch, Jr, KJ Cantrell, MM Valenta, SD Burton, RJ Serne, and SV Mattigod. 2010. Integrated Disposal Facility FY2010 Glass Testing Summary Report. PNNL-19736, Pacific Northwest National Laboratory, Richland, WA. 
  • Van Ginhoven RM, JE Jaffe, SN Kerisit, and KM Rosso. 2010. "Trapping of Holes and Excitons in Scintillators: CsI and LaX3 (X = Cl, Br) ." IEEE Transactions on Nuclear Science 57(4):2303-2308.  doi:10.1109/TNS.2010.2052468

2009

  • Kerisit SN, and C Liu. 2009. "Molecular Simulations of Water and Ion Diffusion in Nanosized Mineral Fractures." Environmental Science & Technology 43(3):777-782. 
  • Bickmore BR, KM Rosso, ID Brown, and SN Kerisit. 2009. "Bond-Valence Constraints on Liquid Water Structure." Journal of Physical Chemistry A 113(9):1847-1857. 
  • Kerisit SN, KM Rosso, BD Cannon, F Gao, and YL Xie. 2009. "Computer Simulation of the Light Yield Nonlinearity of Inorganic Scintillators." Journal of Applied Physics 105(11):Art. No. 114915. 
  • Kerisit SN, KM Rosso, Z Yang, and J Liu. 2009. "Dynamics of coupled lithium/electron diffusion in TiO2 polymorphs." Journal of Physical Chemistry C 113(49):20998-21007. 
  • Kerisit SN, and KM Rosso. 2009. "Transition Path Sampling of Water Exchange Rates and Mechanisms around Aqueous Ions ." Journal of Chemical Physics 131(11):Article Number: 114512 . 
  • Shi L, D Richardson, Z Wang, SN Kerisit, KM Rosso, JM Zachara, and JK Fredrickson. 2009. "The Roles of Outer Membrane Cytochromes of Shewanella and Geobacter in Extracellular Electron Transfer." Environmental Microbiology Reports 1(4):220-227.  doi:10.1111/j.1758-2229.2009.00035.x
  • Vijayakumar M, SN Kerisit, CM Wang, Z Nie, KM Rosso, Z Yang, GL Graff, J Liu, and JZ Hu. 2009. "Effect of Chemical Lithium Intercalation into Rutile TiO2 Nanorods." Journal of Physical Chemistry C 113(32):14567-14574.  doi:10.1021/jp904148z
  • Vijayakumar M, SN Kerisit, Z Yang, GL Graff, J Liu, JA Sears, Jr, SD Burton, KM Rosso, and JZ Hu. 2009. "A Combined 6,7Li NMR and Molecular Dynamics Study of Li Diffusion in Li2TiO3." Journal of Physical Chemistry C 113(46):20108-20116.  doi:10.1021/jp9072125
  • Yang Z, D Choi, SN Kerisit, KM Rosso, D Wang, J Zhang, GL Graff, and J Liu. 2009. "Nanostructures and Lithium Electrochemical Reactivity of Lithium Titanites and Titanium Oxides: A Review." Journal of Power Sources 192(2):588-598.  doi:10.1016/j.jpowsour.2009.02.038

2008

  • Kerisit SN, KM Rosso, and BD Cannon. 2008. "Kinetic Monte Carlo Model of Scintillation Mechanisms in CsI and CsI(Tl)." IEEE Transactions on Nuclear Science 55(3 Pt. 2):1251-1258.  doi:10.1109/TNS.2008.922830
  • Kerisit SN, NA Deskins, KM Rosso, and M Dupuis. 2008. "A Shell Model for Atomistic Simulation of Charge Transfer in Titania." Journal of Physical Chemistry C 112(20):7678-7688.  doi:10.1021/jp8007865
  • Kerisit SN, C Liu, and ES Ilton. 2008. "Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces." Geochimica et Cosmochimica Acta 72(6):1481-1497. 
  • Parker SC, JP Allen, C Arrouvel, D Spagnoli, SN Kerisit, and SC Dean. 2008. "Molecular simulation of mineral surfaces and the role of impurities on surface stability." In Perspectives on Inorganic, Organic, and Biological Crystal Growth: from Fundamentals to Applications, ed. M Skowronski, J De Yoreo, and CA Wang, pp. 268-287.  American Institute of Physics, Melville, NY. 

2007

  • Deskins NA, SN Kerisit, KM Rosso, and M Dupuis. 2007. "Molecular Dynamics Characterization of Rutile-Anatase Interfaces." Journal of Physical Chemistry C 111(26):9290-9298.  doi:10.1021/jp0713211
  • Kerisit SN, KM Rosso, M Dupuis, and M Valiev. 2007. "Molecular Computational Investigation of Electron Transfer Kinetics across Cytochrome-Iron Oxide Interfaces." Journal of Physical Chemistry C 111(30):11363-11375. 
  • Kerisit SN, and KM Rosso. 2007. "Kinetic Monte Carlo Model of Charge Transport in Hematite (a-Fe2O3)." Journal of Chemical Physics 127(12):Art. No. 124706.  doi:10.1063/1.2768522

2006

  • Kerisit SN, ES Ilton, and SC Parker. 2006. "Molecular Dynamics Simulations of Electrolyte Solutions at the (100) Goethite Surface." Journal of Physical Chemistry B 110(41):20491-20501.  doi:10.1021/jp0636569
  • Kerisit SN, and KM Rosso. 2006. "Computer Simulation of Electron Transfer at Hematite Surfaces." Geochimica et Cosmochimica Acta 70(8):1888-1903.  doi:10.1016/j.gca.2005.12.021
  • Spagnoli D, SN Kerisit, and SC Parker. 2006. "Atomistic Simulation of the Free Energies of Dissolution of Ions from Flat and Stepped Calcite Surfaces." Journal of Crystal Growth 294(1):103-110. 
  • Spagnoli D, DJ Cooke, SN Kerisit, and SC Parker. 2006. "Molecular Dynamics Simulations of the Interaction Between the Surfaces of Polar Solids and Aqueous Solutions." Journal of Materials Chemistry 16(20):1997-2006. 
  • Wander MC, SN Kerisit, KM Rosso, and MA Schoonen. 2006. "Kinetics of Triscarbonato Uranyl Reduction by Aqueous Ferrous Iron: A Theoretical Study." Journal of Physical Chemistry A 110(31):9691-9701.  doi:10.1021/jp062325t

2005

  • Kerisit SN, and KM Rosso. 2005. "Charge Transfer in FeO: A combined Molecular-Dynamics and Ab Initio Study." Journal of Chemical Physics 123:224712-224722.  doi:10.1063/1.2137319

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