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Fundamental and Computational Sciences Directorate

Staff information

Sebastien Kerisit

Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-96
Richland, WA 99352

PNNL Publications


  • Ilton ES, TC Droubay, AM Chaka, L Kovarik, T Varga, BW Arey, and SN Kerisit. 2015. "Epitaxial single-crystal thin films of MnxTi1-xO2-d grown on (rutile)TiO2 substrates with pulsed laser deposition: Experiment and theory." Surface Science 632:185-194.  doi:10.1016/j.susc.2014.10.013
  • Kerisit SN, EM Pierce, and JV Ryan. 2015. "Monte Carlo Simulations of Coupled Diffusion and Surface Reactions during the Aqueous Corrosion of Borosilicate Glasses." Journal of Non-crystalline Solids 408:142-149.  doi:10.1016/j.jnoncrysol.2014.07.020
  • Kerisit SN, M Vijayakumar, KS Han, and KT Mueller. 2015. "Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields." Journal of Chemical Physics 142(22):224502.  doi:10.1063/1.4921982
  • Kerisit SN, PP Zarzycki, and KM Rosso. 2015. "Computational Molecular Simulation of the Oxidative Adsorption of Ferrous Iron at the Hematite (001)-Water Interface." Journal of Physical Chemistry C 119(17):9242-9252.  doi:10.1021/jp512422h
  • Liu C, Y Liu, SN Kerisit, and JM Zachara. 2015. "Pore-Scale Process Coupling and Effective Surface Reaction Rates in Heterogeneous Subsurface Materials." Reviews in Mineralogy and Geochemistry 80(1):191-216.  doi:10.2138/rmg.2015.80.06
  • Prange MP, LW Campbell, D Wu, F Gao, and SN Kerisit. 2015. "Calculation of energy relaxation rates of fast particles by phonons in crystals." Physical Review. B, Condensed Matter 91(10):Article No. 104305.  doi:10.1103/PhysRevB.91.104305
  • Xu M, ES Ilton, MH Engelhard, O Qafoku, AR Felmy, KM Rosso, and SN Kerisit. 2015. "Heterogeneous growth of cadmium and cobalt carbonate phases at the (1014) calcite surface." Chemical Geology 397:24-36.  doi:10.1016/j.chemgeo.2015.01.003
  • Zarzycki PP, SN Kerisit, and KM Rosso. 2015. "Molecular Dynamics Study of Fe(II) Adsorption, Electron Exchange, and Mobility at Goethite (alpha-FeOOH) Surfaces." Journal of Physical Chemistry C 119(6):3111-3123.  doi:10.1021/jp511086r


  • Gao F, SN Kerisit, YL Xie, D Wu, MP Prange, RM Van Ginhoven, LW Campbell, and Z Wang. 2014. Science-Driven Candidate Search for New Scintillator Materials PNNL-22859, Pacific Northwest National Laboratory, Richland, WA. 
  • Kerisit SN, AM Chaka, TC Droubay, and ES Ilton. 2014. "Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides." Journal of Physical Chemistry C 118(42):24231-24239.  doi:10.1021/jp506025k
  • Kerisit SN, and C Liu. 2014. "Molecular Dynamics Simulations of Uranyl and Uranyl Carbonate Adsorption at Alumino-silicate Surfaces." Environmental Science & Technology 48(7):3899-3907.  doi:10.1021/es405387c
  • Kerisit SN, B Schwenzer, and M Vijayakumar. 2014. "Effects of Oxygen-Containing Functional Groups on Supercapacitor Performance." Journal of Physical Chemistry Letters 5(13):2330-2334.  doi:10.1021/jz500900t
  • Kerisit SN, F Gao, YL Xie, LW Campbell, D Wu, and MP Prange. 2014. Science-Driven Candidate Search for New Scintillator Materials: FY 2014 Annual ReportPNNL-23752, Pacific Northwest National Laboratory, Richland, WA. 
  • Kerisit SN, F Gao, YL Xie, LW Campbell, RM Van Ginhoven, Z Wang, MP Prange, and D Wu. 2014. Validated Models for Radiation Response and Signal Generation in Scintillators: Final ReportPNNL-23817, Pacific Northwest National Laboratory, Richland, WA. 
  • Kerisit SN, Z Wang, R Williams, J Grim, and F Gao. 2014. "Kinetic Monte Carlo simulations of scintillation processes in NaI(Tl)." IEEE Transactions on Nuclear Science 61(2):860-869.  doi:10.1109/TNS.2014.2300142
  • Neeway JJ, SN Kerisit, S Gin, Z Wang, Z Zhu, and JV Ryan. 2014. "Low-temperature lithium diffusion in simulated high-level boroaluminosilicate nuclear waste glasses." Journal of Non-crystalline Solids 405:83-90.  doi:10.1016/j.jnoncrysol.2014.08.053
  • Pierce EM, P Frugier, LJ Criscenti, KD Kwon, and SN Kerisit. 2014. "Modeling Interfacial Glass-Water Reactions: Recent Advances and Current Limitations." International Journal of Applied Glass Science 5(4):421-435.  doi:10.1111/ijag.12077
  • Prange MP, D Wu, YL Xie, LW Campbell, F Gao, and SN Kerisit. 2014. "Radiation response of inorganic scintillators: Insights from Monte Carlo simulations." In Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XVI, August 18-20, 2014, San Diego, California. Proceedings of SPIE, vol. 9213, ed. A Burger, et al, p. Paper No. 92130L.  SPIE, Bellingham, WA.  doi:10.1117/12.2063818
  • Schwenzer B, SN Kerisit, and M Vijayakumar. 2014. "Anion pairs in room temperature ionic liquids predicted by molecular dynamics simulation, verified by spectroscopic characterization." RSC Advances 4(11):5457-5460.  doi:10.1039/C3RA46069J
  • Xu M, L Kovarik, BW Arey, AR Felmy, KM Rosso, and SN Kerisit. 2014. "Kinetics and Mechanisms of Cadmium Carbonate Heteroepitaxial Growth at the Calcite (1014) Surface." Geochimica et Cosmochimica Acta 134:221-233.  doi:10.1016/j.gca.2013.11.036


  • 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
  • Gao F, SN Kerisit, YL Xie, D Wu, MP Prange, RM Van Ginhoven, LW Campbell, and Z Wang. 2013. Science-Driven Candidate Search for New Scintillator Materials FY 2013 Annual ReportPNNL-22871, Pacific Northwest National Laboratory, Richland, WA. 
  • Gao F, YL Xie, Z Wang, SN Kerisit, D Wu, LW Campbell, RM Van Ginhoven, and MP Prange. 2013. "Monte Carlo Simulation of Gamma-Ray Response of BaF2 and CaF2." Journal of Applied Physics 114(17):Article No. 173512.  doi:10.1063/1.4828718
  • Kerisit SN, and C Liu. 2013. "Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation." Journal of Physical Chemistry A 117(30):6421-6432.  doi:10.1021/jp404594p
  • Kerisit SN, EJ Bylaska, and AR Felmy. 2013. "Water and Carbon Dioxide Adsorption at Olivine Surfaces." Chemical Geology 359:81-89.  doi:10.1016/j.chemgeo.2013.10.004
  • Kerisit SN, JV Ryan, and EM Pierce. 2013. "Monte Carlo Simulations of the Corrosion of Aluminoborosilicate Glasses." Journal of Non-crystalline Solids 378:273-281.  doi:10.1016/j.jnoncrysol.2013.07.014
  • 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
  • Pierce EM, SN Kerisit, EJ Krogstad, SD Burton, BN Bjornstad, VL Freedman, KJ Cantrell, MMV Snyder, JV Crum, and JH Westsik, Jr. 2013. Integrated Disposal Facility FY 2012 Glass Testing Summary Report PNNL-21812 Rev. 1, Pacific Northwest National Laboratory, Richland, WA. 
  • Wang Z, R Williams, J Grim, F Gao, and SN Kerisit. 2013. "Kinetic Monte Carlo simulations of excitation density dependent scintillation in CsI and CsI(Tl)." Physica Status Solidi B, Basic Research 250(8):1532-1540.  doi:10.1002/pssb.201248587
  • Williams R, J Grim, Q Li, KB Ucer, GA Bizarri, SN Kerisit, F Gao, P Bhattacharya, E Tupitsyn, E Rowe, VM Buliga, and A Burger. 2013. "Experimental and computational results on exciton/free-carrier ratio, hot/thermalized carrier diffusion, and linear/nonlinear rate constants affecting scintillator proportionality." In Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XV, August 25, 2013, San Diego, California. Proceedings of the SPIE, vol. 8852, ed. M Fiederle, et al, p. Paper No. 88520J.  SPIE, Bellingham, WA.  doi:10.1117/12.2027716


  • 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


  • 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, 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, AR Felmy, and ES Ilton. 2011. "Atomistic Simulations of Uranium Incorporation into Iron (Hydr)Oxides." Environmental Science & Technology 45(7):2770-2776. 
  • 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
  • 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 ReportPNNL-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
  • 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. 


  • 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
  • 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 ReportPNNL-19736, Pacific Northwest National Laboratory, Richland, WA. 
  • 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. 
  • 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
  • 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. 


  • 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, and C Liu. 2009. "Molecular Simulations of Water and Ion Diffusion in Nanosized Mineral Fractures." Environmental Science & Technology 43(3):777-782. 
  • 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 . 
  • 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. 
  • 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


  • 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. 
  • 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
  • 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. 


  • 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, 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
  • 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. 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
  • 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
  • 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


  • 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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