PNNL-13501 - Pacific Northwest National Laboratory

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Publications and Presentations Chin G, K Schuchardt, J Myers, and D Gracio. “Participatory workflow analysis: Unveiling scientific research processes with scientists.” Sixth Biennial Participatory Design Conference Proceedings. (accepted). “Resource information services on the grid.” May 2000. Grid Forum 3, San Diego, California. “Collaborative problem solving environments.” December 1999. Briefing to DOE–Office of Science, Germantown. “Collaborative problem solving environments for the Engineering Simulation Initiative.” January 2000. Briefing to DOE – Office of Transportation Technology. “Collaborative problem solving environments.” January 2000. Computer Graphics and Applications Editorial Board. 108 FY 2000 Laboratory Directed Research and Development Annual Report “Collaborative problem solving environments.” February 2000. Briefing to Rich Carlson & Thomas Ndousse-Fetter, DOE – MICS. “Collaborative technologies and problem solving environments.” March 2000. Briefing to Joint Virtual Analysis Center. “Collaborative problem solving environments for SciDAC.” May 2000. Congressional Demonstrations. “Collaborative problem solving environments. June 2000. Maui High Performance Computing Center. “Collaborative technologies.” June 2000. Briefing to NASA Ames Numerical Analysis Center. “Representation of people for information services.” July 2000. Grid Forum 4, Seattle, Washington. “Research: The rise of scientific virtual facilities.” 1999. In proceedings of the 1999 International Chemical Information Conference, October 28-30, ISBN: 1-873699-63-8, Annecy, France.
Study Control Number: PN98013/1259 Combustion Simulation and Modeling Jeffrey A. Nichols, Robert J. Harrison High-performance calculations require efficient computer algorithms to achieve efficient modeling of the thermodynamics and kinetics of gasoline and diesel fuel combustion. Combustion simulation and modeling have important practical applications for predicting reaction rates and products. Project Description The purpose of this project is to develop highperformance computational chemistry software for massively parallel processor systems in the area of coupled cluster (CCSD(T)) methods for treating the electron correlation problem. Coupled cluster methods are needed to achieve the accuracies required to replace experimental measurements for many areas of chemistry, but especially for the combustion simulation and modeling community. Unfortunately, the coupled cluster method scales as N 7 , where N is the number of atoms in the system. This greatly limits the range of applicability of this method to combustion and other problems. The project focuses on developing methodological and computational approaches to bring about a dramatic reduction in the computational cost of coupled cluster calculations. This entails algorithm redesign with the use of new methods in order to achieve the reduced scaling and increased massively parallel processor efficiencies needed to accurately model the thermodynamics and kinetics of large molecular systems such as those found in gasoline (C8) and diesel fuel (C16) combustion. This work is accomplished within the framework of NWChem (Kendall et al. 2000), a computational chemistry suite that is part of the Molecular Sciences Computing Facility in the Environmental Molecular Sciences Laboratory. In addition, POLYRATE (a chemical dynamics package developed at the University of Minnesota, in collaboration with PNNL staff, and used to predict rate constants) (Steckler et al. 1995; Corchado et al. 1998) will be integrated with NWChem in order to provide improved means for the calculation of chemical reaction rate constants. Results and Accomplishments The integration of POLYRATE with NWChem to perform direct dynamics has been completed and will be widely distributed in NWChem version 4.0, which is due for release in fall 2000. It is already available for Laboratory internal use and is being used by the atmospheric oxidation study. Alternative representations of the Møller-Plesset perturbation theory and coupled cluster wave functions have been explored with some limited success. Our goals were to develop a framework to improve the scaling of high-accuracy calculations in large atomic orbital basis sets by using a low-rank representation of both the wave function (coupled-cluster amplitudes) and integrals. Our investigation into the Laplace-factorized algorithm for the 4 th -order linear triples contribution is continuing in collaboration with Professor J.H. van Lenthe, from U. Utrecht, who visited this summer. Most of the effort this fiscal year has been devoted to the new production code for CCSD(T). Several prototypes were finished earlier this year, with the objectives of validating the equations and exploring various methods. Significant highlights of the new CCSD(T) code include the following: • Hartree-Focks RHF/ROHF and UHF reference functions. • Full use of Abelian point-group symmetry. • Design goals set by considering calculations on molecules using cc-pVnZ (n=2-6) basis sets (also with augmentation) that could be executed in one week on a 1 TFLOP/s computer with 1 gigabyte of Computational Science and Engineering 109
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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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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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PNNL-13501 - Pacific Northwest National Laboratory

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