PNNL-13501 - Pacific Northwest National Laboratory

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integrated voltage (V) 0.10 0.08 0.06 0.04 0.02 0.00 -0.02 -0.04 -0.06 -0.08 -0.10 0.0 0.5 1.0 %A=100*(1-10^(-A)) 1.5 2.0 References Co2+ average CrO42- average Figure 1. Standard addition of analyte to aqueous solution in sample cell. Co 2+ detected at 532 nm, CrO 4 2- detected at 355 nm. The signal is linear with absorbance providing a detection limit for % absorbance ~ 0.15% (A=0.00065/cm). Autrey T, N Foster, and K Klepzig. 1999. Nanojoules, nanoliters and nanosecond calorimetry; A nanoscale quartz capillary photoacoustic cell for time-resolved calorimetric investigations.” J. Photochem. Photobio. A: Chem. 125:13-19. Autrey T, N Foster, K Klepzig, J Amonette, and J Daschbach. 1998. “A new angle into time-resolved photoacoustic spectroscopy: A layered prism cell increases experimental flexibility.” Review of Scientific Instruments. 69(6):2246-2258. Foster N, J Amonette, and T Autrey. 1999. “In-situ detection of chromate using photoacoustic spectroscopy.” Applied Spectroscopy. 53(6):735-740. Presentation Autrey T, N Foster-Mills, D Hopkins, and J Price. June 2000. “Fast, cheap and in control. Towards the design of a photoacoustic spectrometer in a shoe box.” Presented at EMSL users meeting. Micro/Nano Technology 351
Simulation of Reactions in Thermal Multiphase Flows for Microchannel Reactors Study Control Number: PN00082/1489 David R. Rector, Bruce J. Palmer Miniature energy and chemical devices have been developed for special microtechnology applications. One example is a microchannel reactor that features fast heat and mass transfer, increased process efficiency, and process miniaturization without sacrificing productivity. In this project, computation methods have been developed to simulate gas phase and liquid solution chemistry in microchannel reactors. Project Description Recent developments in microreactor technology at the Laboratory have created a significant number of opportunities for project development. A major obstacle to microreactor development is that the transport and reaction processes that occur within these systems are not well understood. The primary objective of this project is to develop a simulation capability that accurately models the transport and reaction of chemical species in microreactor systems. Introduction This capability is based on the lattice Boltzmann algorithms and codes for simulating multiphase thermal flows and multicomponent flows that were developed in a previous project (Palmer and Rector 2000). The modifications to the lattice Boltzmann method required for simulating chemical reactions include the creation and destruction of chemical species, inclusion of heat generation in the energy equation, and developing a procedure for solving the chemical kinetics equations. This unique capability will be used for both design and optimization of microreactor components and systems. Results and Accomplishments Microreactor chemical reactions of interest include gas phase and liquid solution chemistry and systems in both that involve intervening liquid, gas, or solid phases. A general chemical reaction capability must include methods for modeling systems in all of these categories. CHEMKIN and SURFACE CHEMKIN (Kee et al. 1996) are the standard chemical kinetic tools for the gas phase case. We have incorporated both the CHEMKIN and SURFACE CHEMKIN chemical reaction packages into the multiphase, multicomponent lattice Boltzmann computer program developed at the Laboratory. The 352 FY 2000 Laboratory Directed Research and Development Annual Report chemical species and energy equations were modified to account for species creation and destruction. The time step sequencing was modified to allow operator splitting. The modified lattice Boltzmann program was tested using simple bulk gas mixture model systems. For liquid solutions, the same de-facto standard does not exist. If restricted to aqueous phase chemistry, there are a number of geochemistry codes in use. The KEMOD (Yeh and Iskra 1995) (mixed chemical kinetic and equilibrium model) chemistry package has been incorporated into our lattice Boltzmann program under a separate project. The usefulness of this approach for modeling microreactor systems was evaluated by simulating a simple bulk solution system of practical interest. The sample case chosen to demonstrate reacting flow simulation capability is an aqueous solution of amine and CO2. This system is of enormous importance in industry for removing CO2 and sour gas from natural gas. It is also important to our Laboratory’s research efforts in microchemical reactors for gas cleanup, specifically for CO2 removal from room air (Kohl and Reisenfeld 1985). In this application we are most interested in diethanolamine. A literature search was conducted for chemical mechanisms and kinetic data. Others have debated specific mechanisms that lead to observed behavior, but some consensus has been reached on the role of the zwitterion intermediate (see Danckwerts 1979). In our model, we elected to follow the detailed mechanism and use data referenced in Rinker (1996). Rinker’s model includes 11 species in 8 reactions; 4 are equilibrium reactions, and 4 are kinetic. Missing specific kinetic data required assumptions on our part, so results presented here are preliminary and are shown for demonstration purposes only.
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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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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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Page 308 and 309: Materials Science and Technology
Page 310 and 311: Figure 1. (a) - (c) Successive magn
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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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