PNNL-13501 - Pacific Northwest National Laboratory

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commands. There are instructions on how to install the dictionary and execute the code. To try to make the code easier for the new user, a core set of commands and the command sequence for specific kinds of problems have been defined. There are also examples from simple geometry, such as creating a box or sphere and cutting out a portion of the grid, to smoothing, partitioning the grid, adaptive mesh refinement and converting between file formats. There is a reference section on mesh objects and on code development. The NWGrid Users Manual has been established on an internal web site at this <strong>Laboratory</strong>. Several new users are accessing it and it is being reviewed by experienced users. Graphical User Interface. A requirements list for the NWGrid graphical user interface has been completed and the design document is being developed. The graphical user interface will be written in Python using Tkinter. It will directly access the web-based users manual. To try to make it easier for the new user, command sequences for different technical disciplines will be developed and the examples will be expanded. To make it useful to the experienced user, it will be compatible with the current command line version, have access to the full NWGrid command suite, provide a command syntax checker, and provide direct access to the web-based users manual. Summary and Conclusions Porting the codes to EMSL machines has allowed us to run a number of applications, including: Building several gridded variations of the virtual lung (Figure 1). Figure 1. Lung modeling NWGRID NWPHYS Remapping the shell element mesh data for structural mechanics. Deriving adaptive average Laplaeian surface grids for different molecular configurations (Figure 2). NWGRID Figure 2. Shrink wrapping molecules NWPHYS 104 FY 2000 <strong>Laboratory</strong> Directed Research and Development Annual Report Modeling fluid flow within a virtual lung configuration. Partitioning the virtual lung for parallel processing (Figure 3). Figure 3. Parallel processing—virtual lung is partitioned and mapped to 16 processors Time-dependent mesh adaptivity (Figure 4). 1 2 3 4 Figure 4. Time-dependent Delaunay mesh As the problems get larger, the need to parallel the codes becomes more important. As more applications are using NWGrid/NWPhys, the need for the code to be easier to use becomes more important. Further applications will be explored in the next fiscal year. Publications and Presentations Jones-Oliveira JB, JS Oliveira, GK Schenter, and HE Trease. “Mathematical Modeling of Molecular Surfaces Using Unstructured Mesh Techniques.” (to be submitted). Jones-Oliveira JB, JS Oliveira, HE Trease, and LL Trease. September 2000. “Hybrid grid generation using NWGrid.” Presented at the 7 th International Conference on Numerical Grid Generation in Computational Field Simulations.
Jones-Oliveira JB, JS Oliveira, HE Trease, and P Eiseman (Program Development Corp.). September 2000. “Automated geometry blocking using an adaptive mesh refinement algorithm.” Presented at the 7 th International Conference on Numerical Grid Generation in Computational Field Simulations. Oliveira JS, HE Trease, and JD Fowler (LANL). September 2000. “A symmetry invariant first-order remapping methodology.” Presented at the 7 th International Conference on Numerical Grid Generation in Computational Field Simulations. Computational Science and Engineering 105
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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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Page 87 and 88: Fungal Conversion of Agricultural W
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Page 91 and 92: Summary and Conclusions We demonstr
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Page 99 and 100: Anchorage-Independent Growth (% con
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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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that users were unlikely to appreci
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Earth System Science
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the lateral extent of the plume so
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Biogeochemical Processes and Microb
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Analyses of populations of viable a
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The first task was to establish fiv
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purged for 2 minutes. The gas sampl
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developing code architecture to min
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Berkowitz, CM. June 2000. “Atmosp
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environmental monitoring, 2) portab
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corresponded to a current density o
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Enhancing Emissions Pre-Processing
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Environmental Fate and Effects of D
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nitrogen and unpredictable eutrophi
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Figure 1. Ordinary kriging of 2 m d
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precipitation of calcite occurred i
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Interrelationships Between Processe
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phenanthrene resistant fraction con
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injection of an immiscible gas phas
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still some key kinetic issues that
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Application of a Crop Model The res
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The Nature, Occurrence, and Origin
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Particle number concentration, 1/cm
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geometry optimized AlOOH and FeOOH
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allowable parameters using thermody
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TCE + 3H + + 3Fe 2+ Fe)=> acetylene
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Use of Shear-Thinning Fluids for In
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concentration of 0.5% AMX was the m
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Roberts AL, LA Totten, WA Arnold, D
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tetra-scale computing, envisioned a
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Energy Technology and Management
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Figure 2. Setup for the second expe
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phase. The algorithms will be teste
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[Pb-212]/[Pb-212] final 100 10 1 0.
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Plasma Particle Dielectric Fiber El
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(species, sub-species, and sex), sp
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Figure 3. Relative risk of bone and
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Development of a Preliminary Physio
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Development of a Virtual Respirator
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Figure 3. Use of the chest cavity a
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Examination of the Use of Diazolumi
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Indoor Air Pathways to Nuclear, Che
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Source Building Release Observed re
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To illustrate the potential impact
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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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