PNNL-13501 - Pacific Northwest National Laboratory

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Particle number concentration, 1/cm3 Detection of Mercury (REMPI-LFTR) 30000 25000 20000 15000 10000 5000 0 0.00 500.00 1000.00 1500.00 Time scale (relative units) Mercury Figure 2. Particle production as laser irradiated elemental mercury is suddenly added to a carrier gas passing through a laminar flow tube reactor. The peak particle production indicates sensitivity of detection at 0.1 ng/m 3 which is more than enough for atmospheric applications. Decrease in signal is due to fogging of quartz windows by particles. This can be prevented by heating. 244 FY 2000 <strong>Laboratory</strong> Directed Research and Development Annual Report to study aerosol composition and formation processes. Participation in the Texas 2000 Air Quality study has demonstrated a field measurement capability and will contribute to the goals of this project. Reference Decesari S, MC Facchini, S Fuzzi, and E Tagliavini. J. Geophys. Res. (in press). Publication Gaspar DJ, MA Carpenter, JP Cowin, DR Baer. 2000. “Structure and composition of size- and time- resolved outdoor aerosols determined using TOF-SIMS.” In Proc. 47 th International Symposium on Vacuum, thin films, surfaces/interfaces and processing. October, American Vacuum Society, Boston.
Thermodynamics and Kinetics of Cation Exchange at Defects in Micas Study Control Number: PN99071/1399 Kevin M. Rosso, Eric J. Bylaska Understanding the fate and transport of radionuclides like cesium-137 in the subsurface is a key element of characterizing the environmental status and risks associated with contaminated DOE sites. This project uses molecular level modeling to analyze a key element for understanding the interactions and binding of these elements by layered silicate minerals. Project Description This project involves development of a molecular modeling capability for radionuclide-layered silicate mineral interactions. The focus of this work is calculation of thermochemical cycles for important cation exchange reactions, such as cesium (Cs) → potassium (K), in interlayer sites in the mineral muscovite. Such reactions limit the transport of the otherwise highly mobile contaminant 137 Cs in natural sediments. Density functional theory methods were used to calculate optimized structural parameters and energies for muscovite with cesium or potassium in the interlayer site. The independent effects of layer charge and structure have been separated out and their influence on the exchange energetics has been evaluated. The project has greatly improved our understanding of the factors affecting the uptake and fixation of cesium in the layered silicate family of minerals. Results and Accomplishments Accomplishments include the successful implementation and benchmarking of planewave density functional theory codes on model mineral systems, calculation of optimized structural parameters for muscovite and cesiumexchanged muscovite, and calculation of Cs/K cation exchange thermodynamics. The results are discussed in more detail below. Benchmarking Density Functional Theory Methods A variety of planewave density functional theory methods and calculation parameters are potentially applicable to the problem of cation exchange. The relative accuracies of the particular methods can be difficult to gauge against experiment on complicated systems. Therefore, the various methods were applied to simpler but related model mineral systems to benchmark their performance. Using the mineral diaspore, we evaluated the ability of local-density and generalized gradient approximation density functional theory methods to mimic the compressibility of an anisotropic mineral structure as a function of pressure up to 25 GPa (Figure 1). Calculated structures, bulk moduli, and anisotropic compressibilities for diaspore using the generalized gradient approximation density functional theory method demonstrated the best agreement with experiment. The test implies that generalized gradient approximation density functional theory is sufficiently accurate to describe changes in the total energy of a mineral phase as a function of subtle structural changes. Figure 1. The structure of the mineral diaspore. The structure is known to compress unequally along the three unit cell axes. Generalized gradient approximation density functional theory methods accurately reproduce this anisotrophy in the compressibility. Density functional theory methods were also benchmarked to evaluate their ability to calculate relative energies for different structures of equivalent chemical composition, or polymorphs. Phase relationships for Earth System Science 245
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Laboratory Directed Research and De
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Laboratory Directed Research and De
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Computational Science and Engineeri
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Policy and Management Sciences Asse
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Introduction Department of Energy O
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5. After reviews by the Technical a
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• The Technical Council peer revi
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methods applicable to combustion, s
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Summary Each national laboratory mu
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Study Control Number: PN0004/1411 A
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Table 1. Positive and negative ions
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m/z Arbitrary Units Figure 1. Mass
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introduce low-volatility compounds
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arrangement, but the charge is reta
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two liquid chromatographic gradient
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Integrated Microfabricated Devices
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Matrix Assisted Laser Desorption/Io
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Molecular Beam Synthesis and Charac
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temperature distribution of the des
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expected to result in significant a
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Study Control Number: PN99069/1397
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Seuss DT and KA Prather. 1999. “M
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Analysis of Receptor-Modulated Ion
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laboratory (Lu and Xie 1997; Lu et
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Automated DNA Fingerprinting Microa
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Comparison of 4 Xanthomonas Isolate
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Approach Hematopoietic (bone marrow
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Anti-Human lgG Human lgG Protein G
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Characterization of Global Gene Reg
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PCR products for immobilization on
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identify novel proteins of importan
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Immunoprecipitaton of tyrosinephosp
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Coupled NMR and Confocal Microscopy
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In the optical microscopy image, th
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Development and Applications of a M
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Figure 3. Hepa-1 cells undergoing a
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cellular processing (such as post-t
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8. Initial demonstration of an off-
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expression systems for several year
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accumulation of protein products, i
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Fungal Conversion of Agricultural W
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Fungal Conversion of Waste Glucose/
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Summary and Conclusions We demonstr
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are shown in Figure 1(a) and 1(b),
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Anchorage-Independent Growth (% con
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selection of seedlings demonstratin
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NMR-Based Structural Genomics Micha
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Solution-State Structure and Fold-C
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Plant Root Exudates and Microbial G
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98 99 100 6 7 10 3 1 12 11 15 16 17
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Summary and Conclusions • The gre
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Jones-Oliveira JB, JS Oliveira, HE
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• securely moves files to a targe
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Plenary invited lecture, “The Ele
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Figure 1. X3DGEN tetrahedral mesh o
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Figure 5a. OSO volume rendering of
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Development of Models of Cell-Signa
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SOS p 23 EGFR Professor Rodland at
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Oliveira JS, JB Jones-Oliveira, and
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Figure 2. Associating a dataset mar
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to 1) incorporate three-dimensional
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shown in Figure 1. Simulated result
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HostBuilder: A Tool for the Combina
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Invariant Discretization Methods fo
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Graphics, Inc., workstation. The co
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Mixed Hamiltonian Methods for Geoch
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guyanaite, and grimaldiite (see Fig
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in the Environmental Molecular Scie
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Simulation and Modeling of Electroc
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Summary and Conclusions We implemen
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Since the implementation of the gen
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asis of previous performance, perce
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Bioinformatics for High-Throughput
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Summary and Conclusions In previous
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User Cat - Supervisor (client) Anal
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The second goal was to research way
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Figure 1. A visualization technique
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and interactions. The flexibility o
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Figure 4. A filtered version of Fig
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Development of Modeling Tools for J
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Figure 2. Schematic of experimental
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Integrated Modeling and Simulation
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(a) (b) (c) (d) Figure 1. Results o
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Thurman DA. August 2000. Collaborat
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MARC Input initial m esh and result
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(Johnson 1999; Colligan 1999; Gould
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Modeling of High-Velocity Forming f
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Global divergence error 1 10 -14 0
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Page 208 and 209: the lateral extent of the plume so
Page 210 and 211: Biogeochemical Processes and Microb
Page 212 and 213: Analyses of populations of viable a
Page 214 and 215: The first task was to establish fiv
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Page 220 and 221: Berkowitz, CM. June 2000. “Atmosp
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Page 226 and 227: Enhancing Emissions Pre-Processing
Page 228 and 229: Environmental Fate and Effects of D
Page 230 and 231: nitrogen and unpredictable eutrophi
Page 232 and 233: Figure 1. Ordinary kriging of 2 m d
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Page 240 and 241: Interrelationships Between Processe
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Page 246 and 247: still some key kinetic issues that
Page 250 and 251: Application of a Crop Model The res
Page 252 and 253: The Nature, Occurrence, and Origin
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Page 262 and 263: TCE + 3H + + 3Fe 2+ Fe)=> acetylene
Page 264 and 265: Use of Shear-Thinning Fluids for In
Page 266 and 267: concentration of 0.5% AMX was the m
Page 268 and 269: Roberts AL, LA Totten, WA Arnold, D
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Page 274 and 275: Energy Technology and Management
Page 276 and 277: Figure 2. Setup for the second expe
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Page 284 and 285: Plasma Particle Dielectric Fiber El
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Page 290 and 291: Development of a Preliminary Physio
Page 292 and 293: Development of a Virtual Respirator
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Page 296 and 297: Examination of the Use of Diazolumi
Page 298 and 299: Indoor Air Pathways to Nuclear, Che
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Non-Invasive Biological Monitoring
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Materials Science and Technology
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Figure 1. (a) - (c) Successive magn
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Component Fabrication and Assembly
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Development of a Low-Cost Photoelec
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elaxations, indicating the adequacy
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Promising chemical durability, as m
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Study Control Number : PN98028/1274
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High Power Density Solid Oxide Fuel
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Hybrid Plasma Process for Vacuum De
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Matson DW, PM Martin, WD Bennett, J
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We showed the proof-of-principle ap
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Bandgap Energy (eV) 2.9 2.85 2.8 2.
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Ultrathin Electrolyte Test Results
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Detailed Investigations on Hydrogen
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identified low energy step structur
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Development of Novel Photo-Catalyst
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-2 -1 Energy (eV) 0 1 2 Cu2O SrTiO3
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Here, we perform adsorption and des
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exceed those in the all-metal devic
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Intensity (a.u.) 0 100 200 300 400
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integrated voltage (V) 0.10 0.08 0.
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The first step was to implement thi
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Spontaneous Formation of Cu2O Nano-
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Actinide Chemistry at the Aqueous-M
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Figure 5. Close-up atomic force mic
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to 300°C and 400°C. Unfortunately
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Summary and Conclusions Transmutati
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Advanced Calibration/Registration T
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Figure 1a. Violet filter Figure 1b.
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Autonomous Ultrasonic Probe for Pro
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containing nitrous oxide, an optica
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Chemical Detection Using Cavity Enh
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Figure 3 is a color rendered simula
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appropriate study has been performe
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Exploitation of Conventional Chemic
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Figures 3 and 4 illustrate the impa
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enefits of using a modified spread-
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Single Channel Signal 0.0025 0.0020
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Therefore, in order to extract the
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A next-generation technology is nee
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Wind Dir. Figure 2. Negative ion co
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Volumetric Imaging of Materials by
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amplitude and peak frequency change
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Figure 3. 13 C NMR spectrum of corn
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Approach Two flow loops, one that o
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Modification of Ion Exchange Resins
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Permanganate Treatment for the Deco
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minimized by medium exchange. After
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Figure 1. Thermogravimetric analysi
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Validation and Scale-Up of Monosacc
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Concentration (g/100g solution) Con
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Analysis of High-Volume, Hyper-Dime
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ecent figure of merit values. Shoul
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Probabilistic Methods Development f
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a) Traditional PCA-based process co
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Acronyms and Abbreviations 2-D two-
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