Computational Scientist
Geochemistry Group
Computational Scientist
Geochemistry Group

Biography

Sebastien Kerisit is a computational scientist and team lead in the Geochemistry Group at Pacific Northwest National Laboratory (PNNL). He earned a MS degree in chemistry (2001) and a PhD in computational chemistry (2004) from the University of Bath, U.K. Kerisit joined PNNL in 2004 as a postdoctoral research fellow and became a staff member in 2006. He was awarded the M.T. Thomas EMSL Award for Outstanding Postdoctoral Achievement in 2005.

Since joining PNNL, Kerisit has worked on a wide range of research projects across several directorates and scientific domains. He has led or contributed to projects focused on mineral interfacial reactivity, aqueous geochemistry, crystal growth, microbe-mineral interactions, nuclear waste glass corrosion and disposal, critical elements and minerals, contaminant/nutrient fate and transport, radiation-matter interactions, radiation detection materials, and energy storage materials. Kerisit has been a member of the American Chemical Society (ACS) since 2006 and has served as program chair-elect (2013), program chair (2014), division chair (2015), past division-chair (2016), treasurer (2017-2019), and alternate councilor (2020-2025) of the ACS Geochemistry Division. He regularly organizes and chairs symposia at the national ACS meetings and the annual V.M. Goldschmidt conference. He has been an Associate Editor of Geochemical Transactions since 2013.

Education

  • PhD in Chemistry, University of Bath, UK
  • MS in Chemistry, University of Bath, UK

Publications

2024

  • Kerisit S.N., J.J. Neeway, C.E. Lonergan, B. Parruzot, J. Crum, R.C. Daniel, and G.L. Smith, et al. 2024. "Application of the Immobilized Low-Activity Waste Glass Corrosion Model to the Static Dissolution of 24 Statistically-Designed Alkali-Borosilicate Waste Glasses." Journal of Nuclear Materials 592. PNNL-SA-191827. doi:10.1016/j.jnucmat.2024.154968
  • Mergelsberg S.T., M.P. Prange, and S.N. Kerisit. 2024. "Additive Molar Volumes in Amorphous Ca/Sr Carbonate Solid Solutions." The Journal of Physical Chemistry Letters. PNNL-SA-190293. doi:10.1021/acs.jpcc.3c08311
  • Sassi M., and S.N. Kerisit. 2024. "Ni and Co Incorporation in Forsterite: A Density Functional Theory Study with Hubbard Correction." ACS Earth and Space Chemistry. PNNL-SA-193128. doi:10.1021/acsearthspacechem.3c00370
  • Simonnin P., S.N. Kerisit, E. Nakouzi, T.C. Johnson, and K.M. Rosso. 2024. "Structure and dynamics of aqueous electrolytes at quartz (001) and (101) surfaces." Journal of Physical Chemistry C. PNNL-SA-197585. doi:10.1021/acs.jpcc.4c00693
  • Thompson C.J., S.T. Mergelsberg, B.P. Rajan, P.F. Martin, S.N. Kerisit, and J.S. Loring. 2024. "Nanoscale Control Over Water-Film Thickness Using Temperature Modulation: Tuning Mineral Carbonation Reactivity." Environmental Science Nano. PNNL-SA-192867. doi:10.1039/D3EN00884C

2023

  • Kerisit S.N., M.P. Prange, and S.T. Mergelsberg. 2023. "Local Density Changes and Carbonate Rotation Enable Ba Incorporation in Amorphous Calcium Carbonate." Chemical Communications 59, no. 42:6379-6382. PNNL-SA-182486. doi:10.1039/D3CC00959A
  • Kerisit S.N., P. Simonnin, M. Sassi, and K.M. Rosso. 2023. "Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface." Journal of Physical Chemistry C 127, no. 15:7389–7401. PNNL-SA-179398. doi:10.1021/acs.jpcc.2c07563
  • Mergelsberg S.T., B.P. Rajan, B.A. Legg, L. Kovarik, S.D. Burton, G.M. Bowers, and M.E. Bowden, et al. 2023. "Nanoscale Mg-Depleted Layers Slow Carbonation of Forsterite (Mg2SiO4) When Water Is Limited." Environmental Science & Technology Letters 10, no. 1:98–104. PNNL-SA-178504. doi:10.1021/acs.estlett.2c00866
  • Nakouzi E., S.N. Kerisit, B.A. Legg, S.B. Yadav, D. Li, A.G. Stack, and C.J. Mundy, et al. 2023. "Solution structure and hydration forces between mica and hydrophilic versus hydrophobic surfaces." Journal of Physical Chemistry C 127, no. 5:2741–2752. PNNL-SA-179604. doi:10.1021/acs.jpcc.2c09120
  • Neeway J.J., J. Reiser, S.N. Kerisit, R.A. Reyes, R.C. Daniel, G.L. Smith, and R.M. Asmussen, et al. 2023. "Effect of composition on the corrosion behavior of 24 statistically-designed alkali-borosilicate waste glasses." Journal of Nuclear Materials 586. PNNL-SA-185207. doi:10.1016/j.jnucmat.2023.154674
  • Prange M.P., S.T. Mergelsberg, and S.N. Kerisit. 2023. "Structural Water in Amorphous Carbonate Minerals: Ab Initio Molecular Dynamics Simulations of X-ray Pair Distribution Experiments." Physical Chemistry Chemical Physics 25, no. 9:6768-6779. PNNL-SA-178995. doi:10.1039/D2CP04881G
  • Sassi M., S.N. Kerisit, P. Simonnin, B.A. Legg, E. Nakouzi, Y. Zhu, and T.C. Johnson, et al. 2023. "Quantifying the impact of electric fields on the local structure and migration of potassium ions at the orthoclase (001) surface." Journal of Physical Chemistry C 127, no. 32:15757–15765. PNNL-SA-182868. doi:10.1021/acs.jpcc.3c01783

2022

  • Parruzot B., J. Crum, J. Reiser, J.J. Neeway, S.N. Kerisit, R.C. Daniel, and J.F. Bonnett, et al. 2022. "Effect of zeolite type, temperature, and pH on Stage III glass alteration behavior for two nuclear waste glasses." Journal of Nuclear Materials 567. PNNL-SA-166084. doi:10.1016/j.jnucmat.2022.153717
  • Riechers S.L., E.S. Ilton, O. Qafoku, Y. Du, and S.N. Kerisit. 2022. "Cobalt Hydroxide–Cobalt Carbonate Competitive Growth on Carbonate Surfaces." Chemical Geology 605. PNNL-SA-168355. doi:10.1016/j.chemgeo.2022.120951

2021

  • Crum J.V., J. Reiser, B. Parruzot, J.J. Neeway, J.F. Bonnett, S.N. Kerisit, and S.K. Cooley, et al. 2021. "Seeded Stage III Glass Dissolution Behavior of a Statistically Designed Glass Matrix."Journal of American Ceramic Society 104, no. 8:4145-4162. PNNL-SA-155214. doi:10.1111/jace.17823
  • Kerisit S.N., T. Mahadevan, J. Du, and J. Du. 2021. "Patchy Particle Model of Hydrated Amorphous Silica." Journal of Non-crystalline Solids 556. PNNL-SA-154765. doi:10.1016/j.jnoncrysol.2020.120555
  • Kerisit S.N., S.T. Mergelsberg, C.J. Thompson, S.K. White, and J.S. Loring. 2021. "Thin Water Films Enable Low-Temperature Magnesite Growth Under Conditions Relevant to Geologic Carbon Sequestration."Environmental Science & Technology 55, no. 18:12539-12548. PNNL-SA-160459. doi:10.1021/acs.est.1c03370
  • Mergelsberg S.T., S.L. Riechers, T.R. Graham, M.P. Prange, and S.N. Kerisit. 2021. "Effect of Cd on the Nucleation and Transformation of Amorphous Calcium Carbonate."Crystal Growth & Design 21, no. 6:3384-3393. PNNL-SA-159457. doi:10.1021/acs.cgd.1c00169
  • Nakouzi E., A.G. Stack, S.N. Kerisit, B.A. Legg, C.J. Mundy, G.K. Schenter, and J. Chun, et al. 2021. "Moving beyond the Solvent-Tip Approximation to Determine Site-Specific Variations of Interfacial Water Structure through 3D Force Microscopy." Journal of Physical Chemistry C 125, no. 2:1282-1291. PNNL-SA-152623. doi:10.1021/acs.jpcc.0c07901
  • Prange M.P., S.T. Mergelsberg, and S.N. Kerisit. 2021. "Ab Initio Molecular Dynamics Simulations of Amorphous Calcium Carbonate: Interpretation of Pair Distribution Function and X-Ray Absorption Spectroscopy Data."Crystal Growth & Design 21, no. 4:2212-2221. PNNL-SA-158427. doi:10.1021/acs.cgd.0c01655
  • Xie Y., L.W. Campbell, M.P. Prange, F. Gao, and S.N. Kerisit. 2021. "Monte Carlo simulation of the passage of y-rays and a-particles in CsI."Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 490. PNNL-SA-156652. doi:10.1016/j.nimb.2020.12.018

2020

  • Gin S., A. Mir, A. Jan, J. Delaye, E. Chauvet, Y. de Puydt, and A. Gourgiotis, et al. 2020. "A general mechanism for gel layer formation on borosilicate glass under aqueous corrosion."Journal of Physical Chemistry C 124, no. 9:5132-5144. PNNL-SA-149447. doi:10.1021/acs.jpcc.9b10491
  • Gin S., X. Guo, J. Delaye, F. Angeli, K. Damodaran, V. Testud, and J. Du, et al. 2020. "Insights into the mechanisms controlling the residual corrosion rate of borosilicate glasses."npj Materials Degradation 4, no. 1:41. PNNL-SA-154320. doi:10.1038/s41529-020-00145-2
  • Kerisit S.N., and J.J. De Yoreo. 2020. "Effect of Hydrophilicity and Interfacial Water Structure on Particle Attachment."Journal of Physical Chemistry C 124, no. 9:5480-5488. PNNL-SA-149628. doi:10.1021/acs.jpcc.9b12053
  • Mergelsberg S.T., S.N. Kerisit, E.S. Ilton, O. Qafoku, C.J. Thompson, and J.S. Loring. 2020. "Low Temperature and Limited Water Activity Reveal a Pathway to Magnesite via Amorphous Magnesium Carbonate."Chemical Communications 56, no. 81:12154-12157. PNNL-SA-154304. doi:10.1039/D0CC04907G
  • Miller Q., J. Kaszuba, S.N. Kerisit, H.T. Schaef, M.E. Bowden, B.P. McGrail, and K.M. Rosso. 2020. "Emerging Investigator Series: Ion Diffusivities in Nanoconfined Interfacial Water Films Contribute to Mineral Carbonation Thresholds."Environmental Science Nano 7, no. 4:1068-1081. PNNL-SA-149770. doi:10.1039/c9en01382b
  • Neeway J.J., B. Parruzot, J.F. Bonnett, J. Reiser, S.N. Kerisit, J.V. Ryan, and J.V. Crum. 2020. "Acceleration of Glass Alteration Rates Induced by Zeolite Seeds at Controlled pH."Applied Geochemistry 113. PNNL-SA-148595. doi:10.1016/j.apgeochem.2019.104515
  • Placencia-Gomez R.E., S.N. Kerisit, H.S. Mehta, O. Qafoku, C.J. Thompson, T.R. Graham, and E.S. Ilton, et al. 2020. "Critical Water Coverage during Forsterite Carbonation in Thin Water Films: Activating Dissolution and Mass Transport."Environmental Science & Technology 54, no. 11:6888-6899. PNNL-SA-151291. doi:10.1021/acs.est.0c00897
  • Prange M.P., N. Govind, and S.N. Kerisit. 2020. "Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation."Physical Review B 101, no. 2:Article No. 024304. PNNL-SA-145002. doi:10.1103/PhysRevB.101.024304
  • Sand K.K., S. Jelavic, S. Dobberschutz, P. Ashby, M.J. Marshall, K. Dideriksen, and S.L. Stipp, et al. 2020. "Mechanistic insight into biopolymer induced iron oxide mineralization through quantification of molecular bonding."Nanoscale Advances 2, no. 8:3323-3333. PNNL-SA-129943. doi:10.1039/d0na00138d

2019

  • Jan A., J. Delaye, S. Gin, and S.N. Kerisit. 2019. "Molecular dynamics simulation of ballistic effects in simplified nuclear waste glasses."Journal of Non-crystalline Solids 505. PNNL-SA-138390. doi:10.1016/j.jnoncrysol.2018.11.021
  • Jan A., J. Delaye, S. Gin, and S.N. Kerisit. 2019. "Monte Carlo Simulation of the Corrosion of Irradiated Simplified Nuclear Waste Glasses."Journal of Non-crystalline Solids 519. PNNL-SA-140805. doi:10.1016/j.jnoncrysol.2019.05.025
  • Kerisit S.N., and M.P. Prange. 2019. "Ab Initio Molecular Dynamics Simulation of Divalent Metal Cation Incorporation in Calcite: Implications for Interpreting X-Ray Absorption Spectroscopy Data."ACS Earth and Space Chemistry 3, no. 11:2582-2592. PNNL-SA-146667. doi:10.1021/acsearthspacechem.9b00247
  • Kerisit S.N., J. Du, and J. Du. 2019. "Monte Carlo Simulation of Borosilicate Glass Dissolution using Molecular Dynamics-Generated Glass Structures."Journal of Non-crystalline Solids 522. PNNL-SA-143886. doi:10.1016/j.jnoncrysol.2019.119601
  • Kerisit S.N., Z. Shen, M.P. Prange, and E.S. Ilton. 2019. "Separation of Radiolytic Species at the Boehmite-Water Interface."Journal of Physical Chemistry C 123, no. 25:15534-15539. PNNL-SA-140823. doi:10.1021/acs.jpcc.9b02144
  • Laubach S.E., R. Lander, L.J. Criscenti, L.M. Anovitz, J. Urai, R. Pollyea, and J.N. Hooker, et al. 2019. "The Role of Chemistry in Fracture Pattern Development and Opportunities to Advance Interpretations of Geological Materials."Reviews of Geophysics 57, no. 3:1065-1111. PNNL-SA-141962. doi:10.1029/2019RG000671
  • Saslow S.A., S.N. Kerisit, T. Varga, K.C. Johnson, N.M. Avalos, A.R. Lawter, and N. Qafoku. 2019. "Chromate Effect on Iodate Incorporation into Calcite."ACS Earth and Space Chemistry 3, no. 8:1624-1630. PNNL-SA-141592. doi:10.1021/acsearthspacechem.9b00047
  • Soltis J.A., M.E. McBriarty, O. Qafoku, S.N. Kerisit, E. Nakouzi, J.J. De Yoreo, and E.S. Ilton. 2019. "Can Mineral Growth by Oriented Attachment Lead to Incorporation of Uranium(VI) into the Structure of Goethite?."Environmental Science Nano 6, no. 10:3000-3009. PNNL-SA-145133. doi:10.1039/c9en00779b

2018

  • Gin S., M. Collin, P. Jollivet, M. Fournier, Y. Minet, L. Dupuy, and T.S. Mahadevan, et al. 2018. "Dynamics of self-reorganization explains passivation of silicate glasses."Nature Communications 9, no. 1:Article Number 2169. PNNL-SA-133283. doi:10.1038/s41467-018-04511-2
  • Kerisit S.N., F.N. Smith, M.E. Hoover, S.A. Saslow, and N. Qafoku. 2018. "Incorporation Modes of Iodate in Calcite."Environmental Science & Technology 52, no. 10:5902-5910. PNNL-SA-129924. doi:10.1021/acs.est.8b00339
  • McBriarty M.E., S.N. Kerisit, E.J. Bylaska, S. Shaw, K. Morris, and E.S. Ilton. 2018. "Iron Vacancies Accommodate Uranyl Incorporation into Hematite."Environmental Science & Technology 52, no. 11:6282-6290. PNNL-SA-131768. doi:10.1021/acs.est.8b00297
  • Okumura M., S.N. Kerisit, I. Bourg, L.N. Lammers, T. Ikeda, M. Sassi, and K.M. Rosso, et al. 2018. "Radiocesium interaction with clay minerals: Theory and simulation advances Post-Fukushima."Journal of Environmental Radioactivity 189. PNNL-SA-137174. doi:10.1016/j.jenvrad.2018.03.011
  • Prange M.P., X. Zhang, E.S. Ilton, L. Kovarik, M.H. Engelhard, and S.N. Kerisit. 2018. "Electronic Response of Aluminum-Bearing Minerals."Journal of Chemical Physics 149, no. 2:024502. PNNL-SA-132258. doi:10.1063/1.5037104
  • Prange M.P., X. Zhang, M.E. Bowden, Z. Shen, E.S. Ilton, and S.N. Kerisit. 2018. "Predicting Surface Energies and Particle Morphologies of Boehmite (y-AlOOH) from Density Functional Theory."Journal of Physical Chemistry C 122, no. 19:10400-10412. PNNL-SA-131316. doi:10.1021/acs.jpcc.8b00278
  • Riechers S.L., and S.N. Kerisit. 2018. "Anisotropic Growth of Otavite on Calcite: Implications for Heteroepitaxial Growth Mechanisms."Crystal Growth & Design 18, no. 1:159-170. PNNL-SA-128035. doi:10.1021/acs.cgd.7b01055
  • Rieke P.C., S.N. Kerisit, J.V. Ryan, and J.J. Neeway. 2018. "Adaptation of the GRAAL Model of Glass Reactivity to Accommodate Non-linear Diffusivity."Journal of Nuclear Materials 512. PNNL-SA-130411. doi:10.1016/j.jnucmat.2018.09.058
  • Zhang X., P.I. Huestis, C.I. Pearce, J.Z. Hu, K. Page, L.M. Anovitz, and A. Aleksandrov, et al. 2018. "Boehmite and Gibbsite Nanoplates for the Synthesis of Advanced Alumina Products." ACS Applied Nano Materials 1, no. 12:7115-7128. PNNL-SA-139693. doi:10.1021/acsanm.8b01969
  • Zhang X., W. Cui, K. Page, C.I. Pearce, M.E. Bowden, T.R. Graham, and Z. Shen, et al. 2018. "Size and Morphology Controlled Synthesis of Boehmite Nanoplates and Crystal Growth Mechanisms." Crystal Growth & Design 18, no. 6:3596-3606. PNNL-SA-132799. doi:10.1021/acs.cgd.8b00394

2017

  • McBriarty M.E., J.A. Soltis, S.N. Kerisit, O. Qafoku, M.E. Bowden, E.J. Bylaska, and J.J. De Yoreo, et al. 2017. "Trace Uranium Partitioning in a Multi-Phase Nano-FeOOH System."Environmental Science & Technology 51, no. 9:4970-4977. PNNL-SA-123284. doi:10.1021/acs.est.7b00432
  • Prange M.P., L.W. Campbell, and S.N. Kerisit. 2017. "Electron-phonon scattering rates in complex polar crystals from ab initio calculations."Physical Review B 96, no. 10:104307. PNNL-SA-121463. doi:10.1103/PhysRevB.96.104307
  • Prange M.P., Y. Xie, L.W. Campbell, F. Gao, and S.N. Kerisit. 2017. "Monte Carlo Simulation of Electron Thermalization in Scintillator Materials: Implications for Scintillator Nonproportionality." ournal of Applied Physics 122, no. 23:Article No. 234504. PNNL-SA-128275. doi:10.1063/1.4998966
  • Riechers S.L., K.M. Rosso, and S.N. Kerisit. 2017. "Nucleation and Epitaxy-Mediated Phase Transformation of a Precursor Cadmium Carbonate Phase at the Calcite/Water Interface." ournal of Physical Chemistry C 121, no. 9:5012-5019. PNNL-SA-122339. doi:10.1021/acs.jpcc.6b11727
  • Shen Z., E.S. Ilton, M.P. Prange, and S.N. Kerisit. 2017. "Molecular Dynamics Simulations of the Interfacial Region between Boehmite and Gibbsite Basal Surfaces and High Ionic Strength Aqueous Solutions."Journal of Physical Chemistry C 121, no. 25:13692-13700. PNNL-SA-124555. doi:10.1021/acs.jpcc.7b02463
  • Truex M.J., B.D. Lee, C.D. Johnson, N. Qafoku, J.E. Szecsody, J.E. Kyle, and M.M. Tfaily, et al. 2017. Conceptual Model of Iodine Behavior in the Subsurface at the Hanford Site. PNNL-24709 Rev. 2. Richland, WA: Pacific Northwest National Laboratory. Conceptual Model of Iodine Behavior in the Subsurface at the Hanford Site
  • Xu M., S.L. Riechers, E.S. Ilton, Y. Du, L. Kovarik, T. Varga, and B.W. Arey, et al. 2017. "Manganese-Calcium Intermixing Facilitates Heteroepitaxial Growth at the (10-14) Calcite-Water Interface."Chemical Geology 470. PNNL-SA-125533. doi:10.1016/j.chemgeo.2017.09.001
  • Zhang X., X. Zhang, T.R. Graham, C.I. Pearce, B.L. Mehdi, A.T. N'Diaye, and S.N. Kerisit, et al. 2017. "Fast Synthesis of Gibbsite Nanoplates and Process Optimization using Box-Behnken Experimental Design."Crystal Growth & Design 17, no. 12:6801-6808. PNNL-SA-129361. doi:10.1021/acs.cgd.7b01400
  • Zhang X., Z. Shen, J. Liu, S.N. Kerisit, M.E. Bowden, M.L. Sushko, and J.J. De Yoreo, et al. 2017. "Direction-Specific Interaction Forces Underlying ZnO Crystal Growth by Oriented Attachment."Nature Communications 8. PNNL-SA-127665. doi:10.1038/s41467-017-00844-6

2016

  • Hopf J., S.N. Kerisit, F. Angeli, T.M. Charpentier, J.P. Icenhower, B.P. McGrail, and C.F. Windisch, et al. 2016. "Glass-water interaction: Effect of high-valence cations on glass structure and chemical durability."Geochimica et Cosmochimica Acta 181. PNNL-SA-116892. doi:10.1016/j.gca.2016.02.023
  • Ilton E.S., J.E. Post, P.J. Heaney, F.T. Ling, and S.N. Kerisit. 2016. "XPS Determination of Mn Oxidation States in Mn (Hydr)oxides."Applied Surface Science 366. PNNL-SA-113206. doi:10.1016/j.apsusc.2015.12.159
  • Kerisit S.N., E.J. Bylaska, m.s. Massey, M.E. McBriarty, and E.S. Ilton. 2016. "Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (a-FeOOH): Interpretation of X-Ray Absorption Spectroscopy of Trace Polyvalent Metals."Inorganic Chemistry 55, no. 22:11736-11746. PNNL-SA-119375. doi:10.1021/acs.inorgchem.6b01773
  • Kerisit S.N., M. Okumura, K.M. Rosso, and M. Machida. 2016. "Molecular Simulation of Cesium Adsorption at the Basal Surface of Phyllosilicate Minerals."Clays and Clay Minerals 64, no. 4:389-400. PNNL-SA-113727.
  • Neeway J.J., S.N. Kerisit, J. Liu, J. Zhang, Z. Zhu, B.J. Riley, and J.V. Ryan. 2016. "Ion-Exchange Interdiffusion Model with Potential Application to Long-Term Nuclear Waste Glass Performance."Journal of Physical Chemistry C 120, no. 17:9374-9384. PNNL-SA-116172. doi:10.1021/acs.jpcc.6b03681
  • Wu D., M.P. Prange, F. Gao, and S.N. Kerisit. 2016. "First-Principles Search for Efficient Activators for LaI3."Journal of Luminescence 176. PNNL-SA-113759. doi:10.1016/j.jlumin.2016.03.023
  • Zachara J.M., S.L. Brantley, J.D. Chorover, R.P. Ewing, S.N. Kerisit, C. Liu, and E. Perfect, et al. 2016. "Internal Domains of Natural Porous Media Revealed: Critical Locations for Transport, Storage, and Chemical Reaction." Environmental Science & Technology 50, no. 6:2811-2829. PNNL-SA-113657. doi:10.1021/acs.est.5b05015

2015

  • Ilton E.S., T.C. Droubay, A.M. Chaka, L. Kovarik, T. Varga, B.W. Arey, and S.N. 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. PNNL-SA-102453. doi:10.1016/j.susc.2014.10.013
  • Kerisit S.N., E.M. Pierce, and J.V. Ryan. 2015. "Monte Carlo Simulations of Coupled Diffusion and Surface Reactions during the Aqueous Corrosion of Borosilicate Glasses."Journal of Non-crystalline Solids 408. PNNL-SA-102399. doi:10.1016/j.jnoncrysol.2014.07.020
  • Kerisit S.N., M. Vijayakumar, K. Han, and K.T. Mueller. 2015. "Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields. Journal of Chemical Physics 142, no. 22:224502. PNNL-SA-108842. doi:10.1063/1.4921982
  • Kerisit S.N., P.P. Zarzycki, and K.M. Rosso. 2015. "Computational Molecular Simulation of the Oxidative Adsorption of Ferrous Iron at the Hematite (001)-Water Interface."Journal of Physical Chemistry C 119, no. 17:9242-9252. PNNL-SA-107228. doi:10.1021/jp512422h
  • Liu C., Y. Liu, S.N. Kerisit, and J.M. Zachara. 2015. "Pore-Scale Process Coupling and Effective Surface Reaction Rates in Heterogeneous Subsurface Materials."Reviews in Mineralogy and Geochemistry 80, no. 1:191-216. PNNL-SA-106979. doi:10.2138/rmg.2015.80.06
  • Prange M.P., L.W. Campbell, D. Wu, F. Gao, and S.N. Kerisit. 2015. "Calculation of energy relaxation rates of fast particles by phonons in crystals."Physical Review B 91, no. 10:Article No. 104305. PNNL-SA-106420. doi:10.1103/PhysRevB.91.104305
  • Xu M., E.S. Ilton, M.H. Engelhard, O. Qafoku, A.R. Felmy, K.M. Rosso, and S.N. Kerisit. 2015. "Heterogeneous growth of cadmium and cobalt carbonate phases at the (101⁻4) calcite surface."Chemical Geology 397. PNNL-SA-104045. doi:10.1016/j.chemgeo.2015.01.003
  • Zarzycki P.P., S.N. Kerisit, and K.M. Rosso. 2015. "Molecular Dynamics Study of Fe(II) Adsorption, Electron Exchange, and Mobility at Goethite (alpha-FeOOH) Surfaces."Journal of Physical Chemistry C 119, no. 6:3111-3123. PNNL-SA-109629. doi:10.1021/jp511086r

2014

  • Gao F., S.N. Kerisit, Y. Xie, D. Wu, M.P. Prange, R.M. Van Ginhoven, and L.W. Campbell, et al. 2014. Science-Driven Candidate Search for New Scintillator Materials. PNNL-22859. Richland, WA: Pacific Northwest National Laboratory. Science-Driven Candidate Search for New Scintillator Materials
  • Kerisit S.N., A.M. Chaka, T.C. Droubay, and E.S. Ilton. 2014. "Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides."Journal of Physical Chemistry C 118, no. 42:24231-24239. PNNL-SA-102922. doi:10.1021/jp506025k
  • Kerisit S.N., and C. Liu. 2014. "Molecular Dynamics Simulations of Uranyl and Uranyl Carbonate Adsorption at Alumino-silicate Surfaces."Environmental Science & Technology 48, no. 7:3899-3907. PNNL-SA-99937. doi:10.1021/es405387c
  • Kerisit S.N., B. Schwenzer, and M. Vijayakumar. 2014. "Effects of Oxygen-Containing Functional Groups on Supercapacitor Performance."The Journal of Physical Chemistry Letters 5, no. 13:2330-2334. PNNL-SA-102736. doi:10.1021/jz500900t
  • Kerisit S.N., F. Gao, Y. Xie, L.W. Campbell, D. Wu, and M.P. Prange. 2014. Science-Driven Candidate Search for New Scintillator Materials: FY 2014 Annual Report. PNNL-23752. Richland, WA: Pacific Northwest National Laboratory. Science-Driven Candidate Search for New Scintillator Materials: FY 2014 Annual Report
  • Kerisit S.N., F. Gao, Y. Xie, L.W. Campbell, R.M. Van Ginhoven, Z. Wang, and M.P. Prange, et al. 2014. Validated Models for Radiation Response and Signal Generation in Scintillators: Final Report. PNNL-23817. Richland, WA: Pacific Northwest National Laboratory. Validated Models for Radiation Response and Signal Generation in Scintillators: Final Report
  • Kerisit S.N., 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, no. 2:860-869. PNNL-SA-94083. doi:10.1109/TNS.2014.2300142
  • Neeway J.J., S.N. Kerisit, S. Gin, Z. Wang, Z. Zhu, and J.V. Ryan. 2014. "Low-temperature lithium diffusion in simulated high-level boroaluminosilicate nuclear waste glasses."Journal of Non-crystalline Solids 405. PNNL-SA-104115. doi:10.1016/j.jnoncrysol.2014.08.053
  • Pierce E.M., P. Frugier, L.J. Criscenti, K.D. Kwon, and S.N. Kerisit. 2014. "Modeling Interfacial Glass-Water Reactions: Recent Advances and Current Limitations."International Journal of Applied Glass Science 5, no. 4:421-435. PNNL-SA-96973. doi:10.1111/ijag.12077
  • Prange M.P., D. Wu, Y. Xie, L.W. Campbell, F. Gao, and S.N. 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, edited by A Burger, et al, 9213, Paper No. 92130L. Bellingham, Washington:SPIE. PNNL-SA-104163. doi:10.1117/12.2063818
  • Schwenzer B., S.N. Kerisit, and M. Vijayakumar. 2014. "Anion pairs in room temperature ionic liquids predicted by molecular dynamics simulation, verified by spectroscopic characterization."RSC Advances 4, no. 11:5457-5460. PNNL-SA-99013. doi:10.1039/C3RA46069J
  • Xu M., L. Kovarik, B.W. Arey, A.R. Felmy, K.M. Rosso, and S.N. Kerisit. 2014. "Kinetics and Mechanisms of Cadmium Carbonate Heteroepitaxial Growth at the Calcite (101⁻4) Surface."Geochimica et Cosmochimica Acta 134. PNNL-SA-96079. doi:10.1016/j.gca.2013.11.036

2013

  • Fenter P., S.N. Kerisit, P. Raiteri, and J.D. 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, no. 10:5028-5042. PNNL-SA-91841. doi:10.1021/jp310943s
  • Gao F., S.N. Kerisit, Y. Xie, D. Wu, M.P. Prange, R.M. Van Ginhoven, and L.W. Campbell, et al. 2013. Science-Driven Candidate Search for New Scintillator Materials FY 2013 Annual Report. PNNL-22871. Richland, WA: Pacific Northwest National Laboratory. Science-Driven Candidate Search for New Scintillator Materials FY 2013 Annual Report
  • Gao F., Y. Xie, Z. Wang, S.N. Kerisit, D. Wu, L.W. Campbell, and R.M. Van Ginhoven, et al. 2013. "Monte Carlo Simulation of Gamma-Ray Response of BaF2 and CaF2."Journal of Applied Physics 114, no. 17:Article No. 173512. PNNL-SA-99962. doi:10.1063/1.4828718
  • Kerisit S.N., and C. Liu. 2013. "Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation." Journal of Physical Chemistry A 117, no. 30:6421-6432. PNNL-SA-95270. doi:10.1021/jp404594p
  • Kerisit S.N., E.J. Bylaska, and A.R. Felmy. 2013. "Water and Carbon Dioxide Adsorption at Olivine Surfaces." Chemical Geology 359. PNNL-SA-96624. doi:10.1016/j.chemgeo.2013.10.004
  • Kerisit S.N., J.V. Ryan, and E.M. Pierce. 2013. "Monte Carlo Simulations of the Corrosion of Aluminoborosilicate Glasses."Journal of Non-crystalline Solids 378. PNNL-SA-95303. doi:10.1016/j.jnoncrysol.2013.07.014
  • Liu C., J. Shang, S.N. Kerisit, J.M. Zachara, and W. Zhu. 2013. "Scale-Dependent Rates of Uranyl Surface Complexation Reaction in Sediments."Geochimica et Cosmochimica Acta 105. PNNL-SA-75094. doi:10.1016/j.gca.2012.12.003
  • Pierce E.M., S.N. Kerisit, E.J. Krogstad, S.D. Burton, B.N. Bjornstad, V.L. Freedman, and K.J. Cantrell, et al. 2013. Integrated Disposal Facility FY 2012 Glass Testing Summary Report. PNNL-21812 Rev. 1. Richland, WA: Pacific Northwest National Laboratory. Integrated Disposal Facility FY 2012 Glass Testing Summary Report
  • Wang Z., R. Williams, J. Grim, F. Gao, and S.N. Kerisit. 2013. "Kinetic Monte Carlo simulations of excitation density dependent scintillation in CsI and CsI(Tl)."Physica Status Solidi B, Basic Research 250, no. 8:1532-1540. PNNL-SA-92124. doi:10.1002/pssb.201248587
  • Williams R., J. Grim, Q. Li, K.B. Ucer, G.A. Bizarri, S.N. Kerisit, and F. Gao, et al. 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, edited by M Fiederle, et al, 8852, Paper No. 88520J. Bellingham, Washington:SPIE. PNNL-SA-99335. doi:10.1117/12.2027716

2012

  • Kerisit S.N., and C. Liu. 2012. "Diffusion and Adsorption of Uranyl Carbonate Species in Nanosized Mineral Fractures."Environmental Science & Technology 46, no. 3:1632-1640. PNNL-SA-82712. doi:10.1021/es2027696
  • Kerisit S.N., and E.M. Pierce. 2012. "Monte Carlo Simulations of the Dissolution of Borosilicate Glasses in Near-Equilibrium Conditions."Journal of Non-crystalline Solids 358, no. 10:1324-1332. PNNL-SA-84928. doi:10.1016/j.jnoncrysol.2012.03.003
  • Kerisit S.N., J.H. Weare, and A.R. Felmy. 2012. "Structure and Dynamics of Forsterite-scCO2/H2O Interfaces as a Function of Water Content."Geochimica et Cosmochimica Acta 84. PNNL-SA-81856. doi:10.1016/j.gca.2012.01.038
  • Wang Z., Y. Xie, L.W. Campbell, F. Gao, and S.N. Kerisit. 2012. "Monte Carlo simulations of electron thermalization in alkali iodide and alkaline-earth fluoride scintillators."Journal of Applied Physics 112, no. 1:014906. PNNL-SA-85589. doi:10.1063/1.4736088
  • Yu J., M.L. Sushko, S.N. Kerisit, K.M. 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, no. 15:2076-2081. PNNL-SA-87002. doi:10.1021/jz300562v

2011

  • Gao F., Y. Xie, S.N. Kerisit, L.W. Campbell, and W.J. 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, no. 1:564-567. PNNL-SA-76382. doi:10.1016/j.nima.2010.08.063
  • Kerisit S.N. 2011. "Water Structure at Hematite-Water Interfaces."Geochimica et Cosmochimica Acta 75, no. 8:2043-2061. PNNL-SA-78242. doi:10.1016/j.gca.2011.01.026
  • Kerisit S.N., A.R. Felmy, and E.S. Ilton. 2011. "Atomistic Simulations of Uranium Incorporation into Iron (Hydr)Oxides."Environmental Science & Technology 45, no. 7:2770-2776. PNNL-SA-76491.
  • Kerisit S.N., and E.M. Pierce. 2011. "Monte Carlo Simulations of the Dissolution of Borosilicate and Aluminoborosilicate Glasses in Dilute Aqueous Solutions."Geochimica et Cosmochimica Acta 75, no. 18:5296-5309. PNNL-SA-75626. doi:10.1016/j.gca.2011.06.036
  • Pierce E.M., D.H. Bacon, S.N. Kerisit, C.F. Windisch, K.J. Cantrell, M.M. Valenta, and S.D. Burton, et al. 2011. Integrated Disposal Facility FY2011 Glass Testing Summary Report. PNNL-20781. Richland, WA: Pacific Northwest National Laboratory. Integrated Disposal Facility FY2011 Glass Testing Summary Report
  • Vijayakumar M., S.N. Kerisit, K.M. Rosso, S.D. Burton, J.A. Sears, Z. Yang, and G.L. Graff, et al. 2011. "Lithium Diffusion in Li4Ti5O12 at High Temperatures."Journal of Power Sources 196, no. 4:2211-2220. PNNL-SA-70935.
  • Wang Z., Y. Xie, B.D. Cannon, L.W. Campbell, F. Gao, and S.N. Kerisit. 2011. "Computer Simulation of Electron Thermalization in CsI and CsI(Tl)."Journal of Applied Physics 110, no. 6:Article No. 064903. PNNL-SA-81306. doi:10.1063/1.3632969
  • Zarzycki P.P., S.N. Kerisit, and K.M. Rosso. 2011. "Computational methods for intramolecular electron transfer in a ferrous-ferric iron complex."Journal of Colloid and Interface Science 361, no. 1:293-306. PNNL-SA-70607.

2010

  • Kerisit S.N., and C. Liu. 2010. "Molecular Simulation of the Diffusion of Uranyl Carbonate Species in Aqueous Solution."Geochimica et Cosmochimica Acta 74, no. 17:4937-4952. PNNL-SA-70582. doi:10.1016/j.gca.2010.06.007
  • Kerisit S.N., K.M. Rosso, Z. Yang, and J. Liu. 2010. "Computer Simulation of the Phase Stabilities of Lithiated TiO2 Polymorphs."Journal of Physical Chemistry C 114, no. 44:19096-19107. PNNL-SA-66929. doi:10.1021/jp103809s
  • Pierce E.M., D.H. Bacon, S.N. Kerisit, C.F. Windisch, K.J. Cantrell, M.M. Valenta, and S.D. Burton, et al. 2010. Integrated Disposal Facility FY2010 Glass Testing Summary Report. PNNL-19736. Richland, WA: Pacific Northwest National Laboratory. Integrated Disposal Facility FY2010 Glass Testing Summary Report
  • Skomurski F.N., S.N. Kerisit, and K.M. Rosso. 2010. "Structure, Charge Distribution, and Electron Hopping Dynamics in Magnetite (Fe3O4) (100) Surfaces from First Principles."Geochimica et Cosmochimica Acta 74, no. 15:4234-4248. PNNL-SA-70307.
  • Van Ginhoven R.M., J.E. Jaffe, S.N. Kerisit, and K.M. Rosso. 2010. "Trapping of Holes and Excitons in Scintillators: CsI and LaX3 (X = Cl, Br)."IEEE Transactions on Nuclear Science 57, no. 4:2303-2308. PNNL-SA-71132. doi:10.1109/TNS.2010.2052468
  • Zarzycki P.P., S.N. Kerisit, and K.M. Rosso. 2010. "Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride Electrolyte Interfaces."Journal of Physical Chemistry C 114, no. 19:8905-8916. PNNL-SA-70171.

2009

  • Bickmore B.R., K.M. Rosso, I. Brown, and S.N. Kerisit. 2009. "Bond-Valence Constraints on Liquid Water Structure."Journal of Physical Chemistry A 113, no. 9:1847-1857. PNNL-SA-62420.
  • Kerisit S.N., and C. Liu. 2009. "Molecular Simulations of Water and Ion Diffusion in Nanosized Mineral Fractures." Environmental Science & Technology 43, no. 3:777-782. PNNL-SA-60943.
  • Kerisit S.N., and K.M. Rosso. 2009. "Transition Path Sampling of Water Exchange Rates and Mechanisms around Aqueous Ions."Journal of Chemical Physics 131, no. 11:Article Number: 114512. PNNL-SA-62626.
  • Kerisit S.N., K.M. Rosso, B.D. Cannon, F. Gao, and Y. Xie. 2009. "Computer Simulation of the Light Yield Nonlinearity of Inorganic Scintillators."Journal of Applied Physics 105, no. 11:Art. No. 114915. PNNL-SA-62624.
  • Kerisit S.N., K.M. Rosso, Z. Yang, and J. Liu. 2009. "Dynamics of coupled lithium/electron diffusion in TiO2 polymorphs."Journal of Physical Chemistry C 113, no. 49:20998-21007. PNNL-SA-66930.
  • Shi L., D. Richardson, Z. Wang, S.N. Kerisit, K.M. Rosso, J.M. Zachara, and J.K. Fredrickson. 2009. "The Roles of Outer Membrane Cytochromes of Shewanella and Geobacter in Extracellular Electron Transfer."Environmental Microbiology Reports 1, no. 4:220-227. PNNL-SA-64248. doi:10.1111/j.1758-2229.2009.00035.x
  • Vijayakumar M., S.N. Kerisit, C.M. Wang, Z. Nie, K.M. Rosso, Z. Yang, and G.L. Graff, et al. 2009. "Effect of Chemical Lithium Intercalation into Rutile TiO2 Nanorods."Journal of Physical Chemistry C 113, no. 32:14567-14574. PNNL-SA-66004. doi:10.1021/jp904148z
  • Vijayakumar M., S.N. Kerisit, Z. Yang, G.L. Graff, J. Liu, J.A. Sears, and S.D. Burton, et al. 2009. "A Combined 6,7Li NMR and Molecular Dynamics Study of Li Diffusion in Li2TiO3."Journal of Physical Chemistry C 113, no. 46:20108-20116. PNNL-SA-67583. doi:10.1021/jp9072125
  • Yang Z., D. Choi, S.N. Kerisit, K.M. Rosso, D. Wang, J. Zhang, and G.L. Graff, et al. 2009. "Nanostructures and Lithium Electrochemical Reactivity of Lithium Titanites and Titanium Oxides: A Review." Journal of Power Sources 192, no. 2:588-598. PNNL-SA-62209. doi:10.1016/j.jpowsour.2009.02.038

2008

  • Kerisit S.N., C. Liu, and E.S. Ilton. 2008. "Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces."Geochimica et Cosmochimica Acta 72, no. 6:1481-1497. PNNL-SA-57227.
  • Kerisit S.N., K.M. Rosso, and B.D. Cannon. 2008. "Kinetic Monte Carlo Model of Scintillation Mechanisms in CsI and CsI(Tl)."IEEE Transactions on Nuclear Science 55, no. 3 Pt. 2:1251-1258. PNNL-SA-55917. doi:10.1109/TNS.2008.922830
  • Kerisit S.N., N.A. Deskins, K.M. Rosso, and M. Dupuis. 2008. "A Shell Model for Atomistic Simulation of Charge Transfer in Titania." Journal of Physical Chemistry C 112, no. 20:7678-7688. PNNL-SA-58536. doi:10.1021/jp8007865
  • Parker S.C., J.P. Allen, C. Arrouvel, D. Spagnoli, S.N. Kerisit, and S.C. 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, edited by M Skowronski, J De Yoreo, and CA Wang. 268-287. Melville, New York:American Institute of Physics. PNNL-SA-57092.

2007

  • Deskins N.A., S.N. Kerisit, K.M. Rosso, and M. Dupuis. 2007. "Molecular Dynamics Characterization of Rutile-Anatase Interfaces."Journal of Physical Chemistry C 111, no. 26:9290-9298. PNNL-SA-53985. doi:10.1021/jp0713211
  • Kerisit S.N., and K.M. Rosso. 2007. "Kinetic Monte Carlo Model of Charge Transport in Hematite (a-Fe2O3)."Journal of Chemical Physics 127, no. 12:Art. No. 124706. PNNL-SA-54769. doi:10.1063/1.2768522
  • Kerisit S.N., K.M. 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, no. 30:11363-11375. PNNL-SA-54356.

2006

  • Kerisit S.N., and K.M. Rosso. 2006. "Computer Simulation of Electron Transfer at Hematite Surfaces."Geochimica et Cosmochimica Acta 70, no. 8:1888-1903. PNNL-SA-46906. doi:10.1016/j.gca.2005.12.021
  • Kerisit S.N., E.S. Ilton, and S.C. Parker. 2006. "Molecular Dynamics Simulations of Electrolyte Solutions at the (100) Goethite Surface."Journal of Physical Chemistry B 110, no. 41:20491-20501. PNNL-SA-51008. doi:10.1021/jp0636569
  • Spagnoli D., D.J. Cooke, S.N. Kerisit, and S.C. Parker. 2006. "Molecular Dynamics Simulations of the Interaction Between the Surfaces of Polar Solids and Aqueous Solutions."Journal of Materials Chemistry 16, no. 20:1997-2006. PNNL-SA-49719.
  • Spagnoli D., S.N. Kerisit, and S.C. Parker. 2006. "Atomistic Simulation of the Free Energies of Dissolution of Ions from Flat and Stepped Calcite Surfaces."Journal of Crystal Growth 294, no. 1:103-110. PNNL-SA-50057.
  • Wander M.C., S.N. Kerisit, K.M. Rosso, and M.A. Schoonen. 2006. "Kinetics of Triscarbonato Uranyl Reduction by Aqueous Ferrous Iron: A Theoretical Study."Journal of Physical Chemistry A 110, no. 31:9691-9701. PNNL-SA-47151. doi:10.1021/jp062325t

2005

Kerisit S.N., and K.M. Rosso. 2005. "Charge Transfer in FeO: A combined Molecular-Dynamics and Ab Initio Study."Journal of Chemical Physics 123. PNNL-SA-46961. doi:10.1063/1.2137319