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Fundamental and Computational Sciences Directorate

Staff information

Andrew

Andrew Felmy

Geochemistry
Joint Appointment
Pacific Northwest National Laboratory
PO Box 999
MSIN:
Richland, WA 99352

PNNL Publications

2014

  • Chaka AM, and AR Felmy. 2014. "Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates." Journal of Physical Chemistry A 118(35):7469-7488.  doi:10.1021/jp500271n
  • 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
  • Chen M, AR Felmy, and DA Dixon. 2014. "Structures and Stabilities of (MgO)n Nanoclusters." Journal of Physical Chemistry A 118(17):3136-3146.  doi:10.1021/jp412820z
  • Qafoku O, JZ Hu, NJ Hess, MY Hu, ES Ilton, J Feng, BW Arey, and AR Felmy. 2014. "Formation of Submicron Magnesite during Reaction of Natural Forsterite in H2O-Saturated Supercritical CO2." Geochimica et Cosmochimica Acta 124:197-209.  doi:10.1016/j.gca.2013.09.024
  • Thompson CJ, PF Martin, J Chen, P Benezeth, HT Schaef, KM Rosso, AR Felmy, and JS Loring. 2014. "Automated High-Pressure Titration System with In Situ Infrared Spectroscopic Detection." Review of Scientific Instruments 85(4):Article No. 044102.  doi:10.1063/1.4870411

2013

  • 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
  • Arey BW, L Kovarik, O Qafoku, Z Wang, NJ Hess, and AR Felmy. 2013. "Identification of Fragile Microscopic Structures during Mineral Transformations in Wet Supercritical CO2." Microscopy and Microanalysis 19(2):268-275.  doi:10.1017/S1431927612014171
  • Rai D, M Yui, A Kitamura, H Yoshikawa, and AR Felmy. 2013. "Thermodynamic Model for the Solubility of NdF3(cr) in the Na-NH4-Nd-F-H2O System at 25°C." Journal of Solution Chemistry 42(7):1500-1517.  doi:10.1007/s10953-013-0049-z
  • Rother G, ES Ilton, D Wallacher, T Hauss, HT Schaef, O Qafoku, KM Rosso, AR Felmy, E Krukowski, AG Stack, N Grimm, and RJ Bodnar. 2013. "CO2 Sorption to Subsingle Hydration Layer Montmorillonite Clay Studied by Excess Sorption and Neutron Diffraction Measurements." Environmental Science & Technology 47(1):205-211.  doi:10.1021/es301382y
  • Turcu RVF, DW Hoyt, KM Rosso, JA Sears, Jr, JS Loring, AR Felmy, and JZ Hu. 2013. "Rotor Design for High Pressure Magic Angle Spinning Nuclear Magnetic Resonance." Journal of Magnetic Resonance 226:64-69.  doi:10.1016/j.jmr.2012.08.009
  • Wang Z, AR Felmy, CJ Thompson, JS Loring, AG Joly, KM Rosso, HT Schaef, and DA Dixon. 2013. "Near-Infrared Spectroscopic Investigation of Water in Supercritical CO2 and the Effect of CaCl2." Fluid Phase Equilibria 338:155-163.  doi:10.1016/j.fluid.2012.11.012

2012

  • 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
  • Qafoku O, L Kovarik, RK Kukkadapu, ES Ilton, BW Arey, J Tucek, and AR Felmy. 2012. "Fayalite Dissolution and Siderite Formation in Water-Saturated Supercritical CO2." Chemical Geology 332-333:124-135.  doi:10.1016/j.chemgeo.2012.09.028
  • Cantrell KJ, and AR Felmy. 2012. Plutonium and Americium Geochemistry at Hanford: A Site Wide ReviewPNNL-21651, Pacific Northwest National Laboratory, Richland, WA. 
  • Felmy AR, DA Moore, CI Pearce, SD Conradson, O Qafoku, EC Buck, KM Rosso, and ES Ilton. 2012. "Controls on Soluble Pu Concentrations in PuO2/Magnetite Suspensions." Environmental Science & Technology 46(21):11610-11617.  doi:10.1021/es3028956
  • Felmy AR, O Qafoku, BW Arey, JZ Hu, MY Hu, HT Schaef, ES Ilton, NJ Hess, CI Pearce, J Feng, and KM Rosso. 2012. "Reaction of Water-Saturated Supercritical CO2 with Forsterite: Evidence for Magnesite Formation at Low Temperatures." Geochimica et Cosmochimica Acta 91:271-282.  doi:10.1016/j.gca.2012.05.026
  • Ilton ES, HT Schaef, O Qafoku, KM Rosso, and AR Felmy. 2012. "In Situ X-Ray Diffraction Study of Na+ Saturated Montmorillonite Exposed to Variably Wet Super Critical CO2." Environmental Science & Technology 46(7):4241-4248.  doi:10.1021/es300234v
  • Ilton ES, JS Lazama Pacheco, JR Bargar, Z Shi, J Liu, L Kovarik, MH Engelhard, and AR Felmy. 2012. "Reduction of U(VI) Incorporated in the Structure of Hematite." Environmental Science & Technology 46(17):9428-9436.  doi:10.1021/es3015502
  • Loring JS, HT Schaef, RVF Turcu, CJ Thompson, QRS Miller, PF Martin, JZ Hu, DW Hoyt, O Qafoku, ES Ilton, AR Felmy, and KM Rosso. 2012. "In Situ Molecular Spectroscopic Evidence for CO2 Intercalation into Montmorillonite in Supercritical Carbon Dioxide." Langmuir 28(18):7125-7128.  doi:10.1021/la301136w
  • Schaef HT, ES Ilton, O Qafoku, PF Martin, AR Felmy, and KM Rosso. 2012. "In situ XRD Study of Ca2+ Saturated Montmorillonite (STX-1) Exposed to Anhydrous and Wet Supercritical Carbon Dioxide." International Journal of Greenhouse Gas Control 6(1):220-229.  doi:10.1016/j.ijggc.2011.11.001
  • Springer RD, Z Wang, A Anderko, P Wang, and AR Felmy. 2012. "A Thermodynamic Model for Predicting Mineral Reactivity in Supercritical Carbon Dioxide: I. Phase Behavior of Carbon Dioxide - Water - Chloride Salt Systems Across the H2O-Rich to the CO2-Rich Regions ." Chemical Geology 322-323:151-171.  doi:10.1016/j.chemgeo.2012.07.008
  • Thanthiriwatte S, JR Duke, VE Jackson, AR Felmy, and DA Dixon. 2012. "High Level ab initio Predictions of the Energetics of mCO2·(H2O)n (n = 1-3, m = 1-12) Clusters." Journal of Physical Chemistry A 116(39):9718-9729.  doi:10.1021/jp306594h

2011

  • Arey BW, L Kovarik, Z Wang, and AR Felmy. 2011. "Investigation of Mineral Transformations in Wet Supercritical CO2 by Electron Microscopy." Microscopy and Microanalysis 17(Suppl S2):1928-1929.  doi:10.1017/S1431927611010518
  • Brown GE, A Chaka, DK Shuh, EE Roden, CJ Werth, NJ Hess, AR Felmy, KM Rosso, DR Baer, VL Bailey, ME Bowden, JW Grate, DW Hoyt, LR Kuprat, AS Lea, KT Mueller, M Oostrom, G Orr, L Pasa-Tolic, C Plata, EW Robinson, RG Teller, S Thevuthasan, H Wang, HS Wiley, and MJ Wilkins. 2011. EMSL Geochemistry, Biogeochemistry and Subsurface Science-Science Theme Advisory Panel MeetingPNNL-20601, Pacific Northwest National Laboratory, Richland, WA. 
  • Felmy AR, ES Ilton, KM Rosso, and JM Zachara. 2011. "Interfacial Reactivity of Radionuclides: Emerging Paradigms from Molecular Level Observations." Mineralogical Magazine 75(4):2379-2391. 
  • Felmy AR, DA Moore, KM Rosso, O Qafoku, D Rai, EC Buck, and ES Ilton. 2011. "Heterogeneous Reduction of PuO2 with Fe(II): Importance of the Fe(III) Reaction Product." Environmental Science & Technology 45(9):3952-3958. 
  • Hoyt DW, RVF Turcu, JA Sears, Jr, KM Rosso, SD Burton, AR Felmy, and JZ Hu. 2011. "High-pressure Magic Angle Spinning Nuclear Magnetic Resonance ." Journal of Magnetic Resonance 212(2):378-385.  doi:10.1016/j.jmr.2011.07.019
  • Hoyt DW, RVF Turcu, JA Sears, Jr, KM Rosso, SD Burton, JH Kwak, AR Felmy, and JZ Hu. 2011. "IN SITU MAGIC ANGLE SPINNING NMR FOR STUDYING GEOLOGICAL CO(2) SEQUESTRATION ." In 241st National Meeting and Exposition of the American Chemical Society, March 27-31, 2011, Anaheim, California, vol. 241, pp. 245-Fuel.  American Chemical Society, Washington DC. 
  • Kerisit SN, AR Felmy, and ES Ilton. 2011. "Atomistic Simulations of Uranium Incorporation into Iron (Hydr)Oxides." Environmental Science & Technology 45(7):2770-2776. 
  • Kwak JH, JZ Hu, RVF Turcu, KM Rosso, ES Ilton, CM Wang, JA Sears, Jr, MH Engelhard, AR Felmy, and DW Hoyt. 2011. "The Role of H2O in the Carbonation of Forsterite in Supercritical CO2." International Journal of Greenhouse Gas Control 5(4):1081-1092.  doi:10.1016/j.ijggc.2011.05.013
  • Loring JS, CJ Thompson, Z Wang, AG Joly, DS Sklarew, HT Schaef, ES Ilton, KM Rosso, and AR Felmy. 2011. "In Situ Infrared Spectroscopic Study of Forsterite Carbonation in Wet Supercritical CO2." Environmental Science & Technology 45(14):6204-6210.  doi:10.1021/es201284e
  • White MD, BP McGrail, HT Schaef, JZ Hu, DW Hoyt, AR Felmy, KM Rosso, and SK Wurstner. 2011. "Multiphase Sequestration Geochemistry: Model for Mineral Carbonation." Energy Procedia 4:5009-5016.  doi:10.1016/j.egypro.2011.02.472

2010

  • Bylaska EJ, KR Glaesemann, AR Felmy, M Vasiliu, DA Dixon, and PG Tratnyek. 2010. "Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab initio Electronic Structure Theory." Journal of Physical Chemistry A 114(46):12269-12282.  doi:10.1021/jp105726u
  • Felmy AR, KJ Cantrell, and SD Conradson. 2010. "Plutonium Contamination Issues in Hanford Soils and Sediments: Discharges from the Z-Plant (PFP) Complex." Physics and Chemistry of the Earth 35(6-8):292-297.  doi:10.1016/j.pce.2010.03.034
  • Ilton ES, JM Zachara, DA Moore, JP McKinley, AD Eckberg, CL Cahill, and AR Felmy. 2010. "Dissolution study of Metatorbernite: Thermodynamic Properties and the effect of pH and Phosphate." Environmental Science & Technology 44(19):7521-7526.  doi:10.1021/es101619f
  • Armstrong CR, AR Felmy, and SB Clark. 2010. "Solubility of triuranyl diphosphate tetrahydrate (TDT) and Na autunite at 23 and 50 degrees C." Radiochimica Acta 98(9-11):549-554.  doi:10.1524/ract.2010.1752
  • Felmy AR, O Qafoku, BW Arey, and KD Boomer. 2010. Chemical Species in the Vapor Phase of Hanford Double-Shell Tanks: Potential Impacts on Waste Tank Corrosion ProcessesPNNL-19767, Pacific Northwest National Laboratory, Richland, WA. 
  • Ilton ES, JF Boily, EC Buck, FN Skomurski, KM Rosso, CL Cahill, JR Bargar, and AR Felmy. 2010. "Influence of Dynamical Conditions on the Reduction of UVI at the Magnetite-Solution Interface." Environmental Science & Technology 44(1):170-176. 
  • Kwak JH, JZ Hu, DW Hoyt, JA Sears, Jr, CM Wang, KM Rosso, and AR Felmy. 2010. "Metal Carbonation of Forsterite in Supercritical CO2 and H2O Using Solid State 29Si, 13C NMR Spectroscop." Journal of Physical Chemistry C 114(9):4126 - 4134.  doi:10.1021/jp1001308
  • Lumetta GJ, JC Braley, MK Edwards, O Qafoku, AR Felmy, JC Carter, and PJ MacFarlan. 2010. Removing Phosphate from Hanford High-Phosphate Tank Wastes: FY 2010 ResultsPNNL-19778, Pacific Northwest National Laboratory, Richland, WA. 
  • Rai D, DA Moore, AR Felmy, KM Rosso, and H Bolton, Jr. 2010. "PuPO4(cr, hyd.) Solubility Product and Pu3+ Complexes With Phosphate and Ethylenediaminetetraacetic Acid ." Journal of Solution Chemistry 39(6):778-807.  doi:10.1007/s10953-010-9541-x
  • Rustad JR, WH Casey, QZ Yin, EJ Bylaska, AR Felmy, SA Bogatko, VE Jackson, and DA Dixon. 2010. "Isotopic Fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with Carbonate Minerals." Geochimica et Cosmochimica Acta 74(22):6301-6323. 

2009

  • Baer DR, MH Engelhard, AR Felmy, JJ Ford, JZ Hu, AS Lea, P Nachimuthu, LV Saraf, JA Sears, Jr, and S Thevuthasan. 2009. "New Approaches for Characterizing Sensor and Other Modern Complex Materials." ECS Transactions 19(6):137-148.  doi:10.1149/1.3118546
  • Bredt PR, AR Felmy, PA Gauglitz, AP Poloski, JD Vienna, BA Moyer, D Hobbs, B Wilmarth, M Mcilwain, K Subramanian, S Krahn, and N Machara. 2009. "Scientific Opportunities to Reduce Risk in Nuclear Process Science - 9279." In Waste Management '09: Waste Management for the Nuclear Renaissance, vol. 3, pp. 1482-1495.  WM Symposia, Tucson, AZ. 
  • Bredt PR, AR Felmy, PA Gauglitz, AP Poloski, JD Vienna, BA Moyer, D Hobbs, B Wilmarth, M Mcilwain, K Subramanian, S Krahn, and N Machara. 2009. "Scientific Opportunities to Reduce Risk in Nuclear Process Science." In Waste Management 2009.  Arizona Board of Regents, Tucson, AZ. 

2008

  • Boily JF, and AR Felmy. 2008. "On the protonation of oxo- and hydroxo- groups of the goethite (a-FeOOH) surface: A FTIR spectroscopic investigation of surface O-H stretching vibrations." Geochimica et Cosmochimica Acta 72(14):3338-3357 .  doi:10.1016/j.gca.2008.04.022
  • Felmy AR. 2008. Recapitalizing EMSL: Meeting Future Science and Technology ChallengesPNNL-17653, Pacific Northwest National Laboratory, Richland, WA. 
  • Bredt PR, AR Felmy, PA Gauglitz, DT Hobbs, S Krahn, N Machara, M Mcilwain, BA Moyer, AP Poloski, K Subramanian, JD Vienna, and B Wilmarth. 2008. Scientific Opportunities to Reduce Risk in Nuclear Process SciencePNNL-17699, Pacific Northwest National Laboratory, Richland, WA. 
  • Hess NJ, O Qafoku, Y Xia, DA Moore, and AR Felmy. 2008. "Thermodynamic Model for Solubility of TcO2·xH2O in Aqueous Oxalate System." Journal of Solution Chemistry 37(11):1471-1487.  doi:10.1007/s10953-008-9328-5
  • Rai D, DA Moore, KM Rosso, AR Felmy, and H Bolton, Jr. 2008. "EnEnvironmental Mobility of Pu(IV) in the Presence of Ethylenediaminetetraacetic Acid: Myth or Reality." Journal of Solution Chemistry 37(7):957-986.  doi:10.1007/s10953-008-9282-2
  • Rai D, M Yui, DA Moore, GJ Lumetta, KM Rosso, Y Xia, AR Felmy, and FN Skomurski. 2008. "Thermodynamic Model for ThO2(am) Solubility in Alkaline Silica Solutions ." Journal of Solution Chemistry 37(12):1725-1746.  doi:10.1007/s10953-008-9344-5
  • Wang Z, JM Zachara, C Liu, PL Gassman, AR Felmy, and SB Clark. 2008. "A cryogenic fluorescence spectroscopic study of uranyl carbonate, phosphate, and oxyhydroxide minerals." Radiochimica Acta 96(9-11):591-598.  doi:10.1524/ract.2008.1541

2007

  • Boily JF, J Szanyi, and AR Felmy. 2007. "Effects of surface coordination on the temperature-programmed desorption of oxalate from goethite." Journal of Physical Chemistry C 111(45):17072-17081.  doi:10.1021/jp075576q
  • Boily JF, O Qafoku, and AR Felmy. 2007. "A Potentiometric, Spectrophotometric and Pitzer Ion-Interaction Study of Reaction Equilibria in the Aqueous H+-Al3+, H+-Oxalate and H+-Al3+-Oxalate Systems up to 5 mol*dm-3 NaCl ." Journal of Solution Chemistry 36(11-12):1727-1743.  doi:10.1007/s10953-007-9203-9
  • Qafoku O, and AR Felmy. 2007. "Development of Accurate Chemical Equilibrium Models for Oxalate Species to High Ionic Strength in the System: Na-Ba-Ca-Mn-Sr-Cl-NO3-PO4-SO4-H2O at 25°C." Journal of Solution Chemistry 36(1):81-95. 
  • Shchukarev A, JF Boily, and AR Felmy. 2007. "XPS of fast-frozen hematite colloids in NaCl aqueous solutions: I. Evidence for the formation of multiple layers of hydrated sodium and chloride ions induced by the {001} basal plane." Journal of Physical Chemistry C 111(49):18307-18316.  doi:10.1021/jp075321c

2006

  • Boily JF, J Szanyi, and AR Felmy. 2006. "A Combined FTIR and TPD Study on the Bulk and Surface Dehydroxylation and Decarbonation of Synthetic Goethite." Geochimica et Cosmochimica Acta 70(14):3613-3624. 
  • Cho HM, and AR Felmy. 2006. EMSL Radiological NMR Spectroscopy Meeting. May 1-2, 2006.  Pacific Northwest National Laboratory, Ricland, WA. 
  • Cho HM, AR Felmy, R Craciun, JP Keenum, NK Shah, and DA Dixon. 2006. "Solution State Structure Determination of Silicate Oligomers by 29Si NMR Spectroscopy and Molecular Modeling." Journal of the American Chemical Society 128(7):2324-2335.  doi:10.1021/ja0559202
  • Ilton ES, C Liu, W Yantasee, Z Wang, DA Moore, AR Felmy, and JM Zachara. 2006. "The Dissolution of Synthetic Na-Boltwoodite in Sodium Carbonate Solutions." Geochimica et Cosmochimica Acta 70(19):4836-4849.  doi:10.1016/j.gca.2006.06.1553
  • Xia Y, NJ Hess, and AR Felmy. 2006. "Stability Constants of Technetium (IV) Oxalate Complexes as a Function of Ionic Strength." Radiochimica Acta 94(3):137-141.  doi:10.1524/ract.2006.94.3.137
  • Deng Y, M Flury, JB Harsh, AR Felmy, and O Qafoku. 2006. "Cancrinite and Sodalite Formation in the Presence of Cesium, Potassium, Magnesium, Calcium and Strontium in Hanford Tank Waste Simulants." Applied Geochemistry 21(12):2049-2063. 
  • Felmy AR, DR Baer, JK Fredrickson, RE Gephart, and KM Rosso. 2006. The Development of New User Research Capabilities in Environmental Molecular Science: Workshop Report PNNL-16054, Pacific Northwest National Laboratory, Richland, WA. 
  • Felmy AR, EJ Bylaska, DA Dixon, M Dupuis, JW Halley, R Kawai, KM Rosso, JR Rustad, PE Smith, TP Straatsma, GA Voth, JH Weare, and DA Yuen. 2006. Computational Studies in Molecular Geochemistry and BiogeochemistryPNNL-15462, Pacific Northwest National Laboratory, Richland, WA. 
  • Felmy AR, HM Cho, DA Dixon, Y Xia, NJ Hess, and Z Wang. 2006. "The Aqueous Complexation of Thorium with Citrate under Neutral to Basic Conditions." Radiochimica Acta 94(4):205-212.  doi:10.1524/ract.2006.94.4.205
  • Hess NJ, Y Xia, and AR Felmy. 2006. "Solubility of TcO2·xH2O(am) in the Presence of Gluconate in Aqueous Solution ." Chapter 16 in Nuclear Waste Management: Accomplishments of the Environmental Management Science Program, ACS Symposium Series, vol. 943, ed. PW Wang and T Zachry, pp. 286-301.  American Chemical Society, Washington DC.  doi:10.1021/bk-2006-0943.ch016
  • Wang Z, AR Felmy, Y Xia, and EC Buck. 2006. "Observation of Aqueous Cm(III)/Eu(III) and UO22+ Nanoparticulates at Concentrations Approaching Solubility Limit by Laser-Induced Fluorescence Spectroscopy." Journal of Alloys and Compounds 418(1-2):166-170. 

2005

  • Felmy AR. 2005. Thermodynamic Modeling of Hanford Waste Tank 241-AN-107PNNL-15351, Pacific Northwest National Laboratory, Richland, WA. 
  • Ilton ES, A Haiduc, CL Cahill, and AR Felmy. 2005. "Mica Surfaces Stabilize Pentavalent Uranium." Inorganic Chemistry 44(9):2986-2988. 
  • Felmy AR, Y Xia, and Z Wang. 2005. "The Solubility Product of NaUO2PO4.xH2O Determined in Phosphate and Carbonate Solutions." Radiochimica Acta 93(7):401-408. 
  • Felmy AR, MJ Mason, O Qafoku, and DA Dixon. 2005. "Development of Accurate Chemical Equilibrium Models for the Hanford Waste Tanks: The System Na-Ca-Sr-OH-CO3-NO3-EDTA-HEDTA-H2O from 25 to 75°C." In ACS Symposium Series, vol. 904, pp. 251-281.  American Chemical Society, Washington, DC. 
  • Mashal K, JB Harsh, M Flury, and AR Felmy. 2005. "Analysis of Precipitates from Reactions of Hyperalkaline Solutions with Soluble Silica." Applied Geochemistry 20(7):1357-1367. 
  • Rai D, Y Xia, L Rao, NJ Hess, AR Felmy, DA Moore, and DE McCready. 2005. "Solubility of (UO2)3(PO4)2.4H2O in H+-Na+-OH--H2PO-4-HPO2-4-PO3-4-H2O and its Comparison to the Analogous PuO2+2 System." Journal of Solution Chemistry 34(4):469-498. 
  • Rai D, M Yui, NJ Hess, AR Felmy, and DA Moore. 2005. "Thorium Reactions in Borosilicate-Glass/Water Systems." Radiochimica Acta 93(8):443-455.  doi:10.1524/ract.2005.93.8.443
  • Rustad JR, and AR Felmy. 2005. "The Influence of Edge Sites on the Development of Surface Charge on Goethite Nanoparticles: A Molecular Dynamics Investigation." Geochimica et Cosmochimica Acta 69(6):1405-1411. 
  • Wang Z, AR Felmy, Y Xia, O Qafoku, W Yantasee, and HM Cho. 2005. "Complexation of Cm(III)/Eu(III) with Silicate in Basic Solutions." Radiochimica Acta 93(12):741-748. 

2004

  • Bylaska EJ, DA Dixon, AR Felmy, E Apra, TL Windus, CG Zhan, and PG Tratnyek. 2004. "The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-diphenyl-trichloroethane from Ab Initio Electronic Structure Theory." Journal of Physical Chemistry A 108(27):5883-5893. 
  • Liu C, JM Zachara, AR Felmy, and YA Gorby. 2004. "An Electrodynamics-Based Model for Ion Diffusion in Microbial Polysaccharides." Colloids and Surfaces. B, Biointerfaces 38:55-65. 
  • Felmy AR, Z Wang, DA Dixon, and NJ Hess. 2004. "Chemical Equilibrium Modeling of Hanford Waste Tank Processing: Applications of Fundamental Science." In Waste Management '04: HLW, LLW, Mixed Hazardous Wastes and Environmental Restoration - Working Towards a Cleaner Environment, p. Paper No. 4526.  WM Symposia, Inc., Tucson, AZ. 
  • Felmy AR, and O Qafoku. 2004. "An Aqueous Thermodynamic Model for the Complexation of Nickel with EDTA Valid to high Base Concentration." Journal of Solution Chemistry 33(9):1161-1180.  doi:10.1023/B:JOSL.0000048051.48779.0c
  • Mashal K, JB Harsh, M Flury, AR Felmy, and H Zhao. 2004. "Colloid Formation in Hanford Sediments Reacted with Simulated Tank Waste." Environmental Science and Technology 38(21):5750-5756. 
  • Rai D, NJ Hess, M Yui, AR Felmy, and DA Moore. 2004. "Thermodynamics and solubility of (UxNp1-x) O2(am) solid solution in the carbonate system." Radiochimica Acta 92(9-11):527-535.  doi:10.1524/ract.92.9.527.54995
  • Rai D, NJ Hess, M Yui, AR Felmy, and DA Moore. 2004. "THERMODYNAMICS AND SOLUBILITY OF (UxNp1-x)O2(am) SOLID SOLUTION IN THE CARBONATE SYSTEM." Radiochimica Acta 92(9-11):527-535.  doi:10.1524/ract.92.9.527.54995
  • Rustad JR, KM Rosso, and AR Felmy. 2004. "Molecular Dynamics Investigation of Ferrous-Ferric Electron Transfer in a Hydrolyzing Aqueous Solution: Calculation of the pH Dependence of the Diabatic Transfer Barrier and the Potential of Mean Force." Journal of Chemical Physics 120(16):7607-7615. 

2003

  • Felmy AR, and MJ Mason. 2003. "An Aqueous Thermodynamic Model for the Complexation of Sodium and Strontium with Organic Chelates valid to High Ionic Strength. I. Ethylenedinitrilotetraacetic acid (EDTA)." Journal of Solution Chemistry 32(4):283-300. 
  • Felmy AR, MJ Mason, PL Gassman, and DE McCready. 2003. "The Formation of Sr Silicates at Low Temperature and the Solubility Product of Tobermorite-like Sr5Si6O16(OH)2 5H20." American Mineralogist 88(1):73-79. 
  • Xia Y, AR Felmy, L Rao, Z Wang, and NJ Hess. 2003. "Thermodynamic model for the solubility of ThO2 (am) in the aqueous Na+ - H+ -OH- -NO3- -H2O-EDTA System." Radiochimica Acta 91(12):751-760. 
  • Felmy AR, MJ Mason, and O Qafoku. 2003. "An Aqueous Thermodynamic Model for the Complexation of Sodium and Strontium with Organic Chelators valid to High Ionic Strength. II. N-(2-hydroxyethyl)ethylenedinitrilotriacetic acid (HEDTA)." Journal of Solution Chemistry 32(4):301-318. 
  • Lichtner PC, and AR Felmy. 2003. "Estimation of Hanford SX tank waste compositions from historically derived inventories." Computers & Geosciences 29(3):371-383. 
  • Rai D, AR Felmy, and M Yui. 2003. "Thermodynamic Model for the Solubility of NdPO4(c) in the Aqueous Na+-H+-H2PO4- -HPO42- -OH- -Cl- -H2O System ." Journal of Radioanalytical and Nuclear Chemistry 256(1):37-43. 
  • Rustad JR, AR Felmy, KM Rosso, and EJ Bylaska. 2003. "Ab initio investigation of the structures of NaOH hydrates and their Na+ and OH- coordination polyhedra." American Mineralogist 88(2-3):436-449. 
  • Rustad JR, AR Felmy, and EJ Bylaska. 2003. "Molecular simulation of the magnetite-water interface." Geochimica et Cosmochimica Acta 67(5):1001-1016. 
  • Wang Z, AR Felmy, Y Xia, and MJ Mason. 2003. "A fluorescence spectroscopic study on the speciation of Cm(III) and Eu(III) in the presence of organic chelates in highly basic solutions." Radiochimica Acta 91:329-337. 

2002

2001

  • Wang Z, RC Moore, AR Felmy, MJ Mason, and RK Kukkadapu. 2001. "A Study of the Corrosion Products of Mild Steel in High Ionic Strength Brines." Waste Management 21:335-341. 
  • Xia Y, L Rao, D Rai, and AR Felmy. 2001. "Determining the Distribution of Pu, Np and U Oxidation States in Dilute NaCl and Synthetic Brine Solutions." Journal of Radioanalytical and Nuclear Chemistry 250(1):27-37. 
  • Bredt PR, FJ Brockman, DM Camaioni, AR Felmy, JW Grate, BP Hay, NJ Hess, PD Meyer, CJ Murray, DM Pfund, Y Su, EC Thornton, WJ Weber, and JM Zachara. 2001. Science To Support DOE Site Cleanup: The Pacific Northwest National Laboratory Environmental Management Science Program AwardsPNNL-13564, Pacific Northwest National Laboratory, Richland, WA. 
  • Felmy AR, HM Cho, JR Rustad, and MJ Mason. 2001. "An Aqueous Thermodynamic Model for Polymerized Silica Species to High Ionic Strength." Journal of Solution Chemistry 30(6):509-525. 
  • Felmy AR, Z Wang, DA Dixon, AG Joly, JR Rustad, and MJ Mason. 2001. "The Aqueous Complexation of Eu(III) with Organic Chelates at High Base Concentration: Molecular and Thermodynamic Modeling Results ." Chapter 5 in Nuclear Site Remediation: First Accomplishments of the Environmental Management Science Program. ACS Symposium Series, vol. 778, ed. PG Eller, WR. Heineman, pp. 63-82.  American Chemical Society , Washington DC, DC. 
  • Rai D, DA Moore, AR Felmy, GR Choppin, and RC Moore. 2001. "Thermodynamics of the PuO2+-Na+-OH- -Cl- -ClO4- -H2O system: use of NpO2+ Pitzer parameters for PuO2+." Radiochimica Acta 89:491-498. 
  • Rustad JR, and AR Felmy. 2001. "Molecular Statics Calculations of Acid-Base Reactions on Magnetite(001)." Chapter 9 in Solid-Liquid Interface Theory, vol. 789, ed. J. Woods Halley, pp. 113-123.  American Chemical Society, Washington DC, DC. 
  • Zachara JM, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, and TW Wietsma. 2001. Annual Report 2000 Environmental Dynamics and SimulationPNNL-13456, Pacific Northwest National Laboratory, Richland, WA. 

2000

  • Bylaska EJ, DA Dixon, and AR Felmy. 2000. "The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions: Applications of ab initio Electronic Structure Theory." Journal of Physical Chemistry A 104(3):610-617. 
  • Felmy AR, LM Onishi, NS Foster, JR Rustad, D Rai, and MJ Mason. 2000. "An Aqueous Thermodynamic Model for the Pb2+ -Na+ -K+ -Ca2+ -Mg2+ -H+ -Cl- SO42- H2O System to High Concentration: Application to WIPP Brines." Geochimica et Cosmochimica Acta 64(21):3615-3628. 
  • Oakes CS, AR Felmy, and SM Sterner. 2000. "Thermodynamic Properties of Aqueous Calcium Nitrate [Ca(NO3)2] to 373 K including New Enthalpy of Dilution Data." Journal of Chemical Thermodynamics 32:29-54. 
  • Rustad JR, DA Dixon, and AR Felmy. 2000. "Intrinsic Acidity of Aluminum, Chromium (III), and Iron (III) mu(3)-Hydroxo Functional Groups from ab Initio Electronic Structure Calculations." Geochimica et Cosmochimica Acta 64(10):1675-1680. 
  • Rustad JR, DA Dixon, J Kubicki, and AR Felmy. 2000. "The Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory." Journal of Physical Chemistry A 104(17):4051-4057. 
  • Wasserman E, AR Felmy, and A Chilakapati. 2000. "Non-Equilibrium Thermodynamic Simulation of Metal Uptake in the Bacterial Electrical Double Layer." Colloids and Surfaces. B, Biointerfaces 18:19-29. 
  • Zachara JM, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, and TW Wietsma. 2000. Annual Report 1999 Environmental Dynamics & Simulation PNNL-13206, Pacific Northwest National Laboratory, Richland, WA. 

1999

  • Felmy AR, and D Rai. 1999. "Application of Pitzer's Equations for Modeling the Aqueous Thermodynamics of Actinide Species in Natural Waters: A Review." Journal of Solution Chemistry 28(5):533-553. 
  • Xia Y, L Rao, D Rai, and AR Felmy. 1999. "Solvent Extraction Study of Np(IV) Sulfate Complexation in Na+ -Np4+ -OH- -SO42- -ClO4- and Na+ -Np4+ -OH- -SO42- -HSO4- Cl- Systems." Radiochimica Acta (86):33-40. 
  • Rai D, NJ Hess, AR Felmy, DA Moore, and M Yui. 1999. "A Thermodynamic Model for the Solubility of NpO2(am) in the Aqueous K+-HCO3--CO32--OH--H2O System." Radiochimica Acta 84:159-169. 
  • Rai D, NJ Hess, AR Felmy, DA Moore, M Yui, and P Vitorge. 1999. "A Thermodynamic Model for the Solubility of PuO2(am) in the Aqueous K+-HCO3- -CO32- -OH- -H2O System." Radiochimica Acta 86:89-99. 
  • Rustad JR, DA Dixon, KM Rosso, and AR Felmy. 1999. "Trivalent Ion Hydrolysis Reactions: A Linear Free-Energy Relationship Based on Density Functional Electronic Structure Calculations." Journal of the American Chemical Society 121(13):3234-3235. 
  • Rustad JR, E Wasserman, and AR Felmy. 1999. "A Molecular Dynamics Investigation of Surface Reconstruction on Magnetite (001)." Surface Science 432:L583-L588. 
  • Rustad JR, E Wasserman, and AR Felmy. 1999. "Molecular Modeling of the Surface Charging of Hematite II. Optimal Proton Ditribution and Simulation of Surface Charge versus pH Relationships." Surface Science 424:28-35. 

1998

  • Felmy AR, and JR Rustad. 1998. "Molecular Statics Calculations of Proton Binding to Goethite Surfaces: Thermodynamic Modeling of the Surface Charging and Protonation of Goethite in Aqueous Solution." Geochimica et Cosmochimica Acta 62(1):25-31. 
  • Felmy AR, DA Dixon, JR Rustad, MJ Mason, and LM Onishi. 1998. "The Hydrolysis and Carbonate Complexation of Strontium and Calcium in Aqueous Solution. Use of Molecular Modeling Calculations in the Development of Thermodynamic Models." Journal of Chemical Thermodynamics 30(9):1103-1120. 
  • Rai D, AR Felmy, NJ Hess, DA Moore, and M Yiu. 1998. "A Thermodynamic Model for the Solubility of UO2(am) in the Aqueous K+-Na+-HCO3--CO32--OH--H2O System." Radiochimica Acta 82:17-25. 

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