PNNL-13501 - Pacific Northwest National Laboratory

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We showed the proof-of-principle applicability of these concepts in the macro-scale world of everyday objects. In addition, several aspects and functions of smaller-scale mechanisms and devices were investigated and found 326 FY 2000 <strong>Laboratory</strong> Directed Research and Development Annual Report effective, providing a basis of confidence that this concept can also be applied in the realm of microtechnology systems.
Study Control Number: PN00084/1491 The Discovery of New Nanocrystalline Metal Oxide Materials Yali Su, Scott H. Elder, Glenn Fryxell, John Fulton A new field of materials chemistry and physics is synthesis of nanocrystalline materials. Nanomaterials often exhibit novel properties that have potential applications in catalysis, electronics, optical-electronics, artificial photosynthesis, and nanoparticles (as biosensors). The synthetic route discovered as a result of this project is one of the first examples where stable nanocrystalline metal oxide powders have been synthesized and tailored to approximate size by controlling crystal growth. Project Description The focus of this project was to develop new moleculeby-molecule synthetic routes for preparing nanocrystalline metal oxide powders. The objective is to systematically control nanoparticle size and nanoarchitecture through a rational chemical approach, and determine how size quantization and unique nanostructural features influence photophysical and magnetic properties. We discovered a synthetic route to make stable nanocrystalline metal oxide powders with tailorable size and architecture. We studied and elucidated the reaction mechanism for the synthesis of nanoarchitectured transition metal oxides. We studied the thermochemical properties of nanoarchitectured transition metal oxides to fundamentally understand the key thermodynamic features that contribute to their stability. Our fundamental investigation enabled us to understand the critical nanoscopic issues that govern the photophysical and magnetic properties of nanoparticle metal oxides. Introduction Considering the technological importance of bulk metal oxides in catalysis, magnetic information storage, and electronics, it is surprising that very little synthetic work has been reported on nanocrystalline metal oxides (with the exception of titanium oxide [TiO2]) with physical and chemical properties that can be tailored though size quantization and nanoarchitecturing. The primary difficulty faced in preparing nanocrytalline oxides of the early first, second, and third row transition metals is their propensity for crystal growth due to their large lattice energies. For example, these oxides have large heats of crystallization because of the electropositive nature of the early transition metals and the electronegative character of oxygen and their reactive hydroxylated surfaces. Our approach was to prevent or retard crystal growth by chemically modifying the surface of nanocrytalline metal oxides as they are nucleated. Thus, we control crystallization using interfacial chemistry at the nanoscopic level. In addition, we expect the functionalization of nanoparticle surfaces to provide us with another viable route to tailor the physical and chemical properties of nanoparticle metal oxides since interfacial interactions tend to dominate such systems (i.e., a large fraction of the atoms are located at the surface/interface). To this end, we investigated a new class of solid-state metal oxide nanocomposite materials, whose crystallite size, chemical composition, surface structure, and electronic properties can be systematically modified through a molecular-chemistry synthetic approach. Results and Accomplishments We completed experiments to demonstrate our ability to synthesize core-shell TiO2-(MoO3) powders with tailorable nanoarchitecture and electronic properties. We elucidated the reaction mechanism of heterogeneous nucleation of nanocrystalline metal oxides from homogeneous micellar solutions. We also developed an understanding of the thermodynamic properties of nanoarchitectured metal oxides. TiO2-(MoO3) Core-Shell Materials We successfully synthesized a series of TiO2-(MoO3)x core-shell powders. This is the first example of a coreshell metal oxide system with tailorable nanoarchitecture and electronic properties. Figure 1 shows photoabsorption energy as a function of TiO2-(MoO3)x core-shell diameter and architecture. Materials Science and Technology 327
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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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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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Page 324 and 325: High Power Density Solid Oxide Fuel
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Page 338 and 339: Ultrathin Electrolyte Test Results
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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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