This program was focused on the development of a fluorogenic chemosensor family that could tuned for reaction with electrophilic (e.g. chemical species, toxins) and nucleophilic (e.g. proteins and other biological molecules) species. Our chemosensor approach utilized the fluorescent properties of well-known berberine-type alkaloids. In situ chemosensor reaction with a target species transformed two out-of-plane, weakly conjugated, short-wavelength chromophores into one rigid, planar, conjugated, chromophore with strong long wavelength fluorescence (530-560 nm,) and large Stokes shift (100-180 nm). The chemosensor was activated with an isourea group which allowed for reaction with carboxylic acid moieties found in amino acids.
The Mach number in the inviscid core of the flow exiting scarfed supersonic nozzles was measured using pitot probes. Nozzle characterization experiments were conducted in a modified section of an obsolete M = 7.3 test section/nozzle assembly on Sandia's Hypersonic Wind Tunnel. By capitalizing on existing hardware, the cost and time required for tunnel modifications were significantly reduced. Repeatability of pitot pressure measurements was excellent, and instrumentation errors were reduced by optimizing the pressure range of the transducers used for each test run. Bias errors in probe position prevented us from performing a successful in situ calibration of probe angle effects using pitot probes placed at an angle to the nozzle centerline. The abrupt throat geometry used in the Baseline and Configuration A and B nozzles modeled the throat geometry of the flight vehicle's spin motor nozzles. Survey data indicates that small (''unmeasurable'') differences in the nozzle throat geometries produced measurable flow asymmetries and differences in the flow fields generated by supposedly identical nozzles. Therefore, data from the Baseline and Configuration A and B nozzles cannot be used for computational fluid dynamics (CFD) code validation. Configuration C and D nozzles replaced the abrupt throat geometry of Baseline and Configuration A and B nozzles with a 0.500-inch streamwise radius of curvature in the throat region. This throat geometry eliminated the flow asymmetries, flow separation in the nozzle throat, and measurable differences between the flow fields from identical nozzles that were observed in Baseline/A/B nozzles. Data from Configuration C and D nozzles can be used for CFD code validation.
To reduce costs and hazardous wastes associated with the production of lead-based active ceramic components, an injection molding process is being investigated to replace the current machining process. Here, lead zirconate titanate (PZT) ceramic particles are suspended in a thermoplastic resin and are injected into a mold and allowed to cool. The part is then bisque fired and sintered to complete the densification process. To help design this new process we use a finite element model to describe the injection molding of the ceramic paste. Flow solutions are obtained using a coupled, finite-element based, Newton-Raphson numerical method based on the GOMA/ARIA suite of Sandia flow solvers. The evolution of the free surface is solved with an advanced level set algorithm. This approach incorporates novel methods for representing surface tension and wetting forces that affect the evolution of the free surface. Thermal, rheological, and wetting properties of the PZT paste are measured for use as input to the model. The viscosity of the PZT is highly dependent both on temperature and shear rate. One challenge in modeling the injection process is coming up with appropriate constitutive equations that capture relevant phenomenology without being too computationally complex. For this reason we model the material as a Carreau fluid and a WLF temperature dependence. Two-dimensional (2D) modeling is performed to explore the effects of the shear in isothermal conditions. Results indicate that very low viscosity regions exist near walls and that these results look similar in terms of meniscus shape and fill times to a simple Newtonian constitutive equation at the shear-thinned viscosity for the paste. These results allow us to pick a representative viscosity to use in fully three-dimensional (3D) simulation, which because of numerical complexities are restricted to using a Newtonian constitutive equation. Further 2D modeling at nonisothermal conditions shows that the choice of representative Newtonian viscosity is dependent on the amount of heating of the initially room temperature mold. An early 3D transient model shows that the initial design of the distributor is sub-optimal. However, these simulations take several months to run on 4 processors of an HP workstation using a preconditioner/solver combination of ILUT/GMRES with fill factors of 3 and PSPG stabilization. Therefore, several modifications to the distributor geometry and orientations of the vents and molds have been investigated using much faster 3D steady-state simulations. The pressure distribution for these steady-state calculations is examined for three different distributor designs to see if this can indicate which geometry has the superior design. The second modification, with a longer distributor, is shown to have flatter, more monotonic isobars perpendicular to the flow direction indicating a better filling process. The effects of the distributor modifications, as well as effects of the mold orientation, have also been examined with laboratory experiments in which the flow of a viscous Newtonian oil entering transparent molds is recorded visually. Here, the flow front is flatter and voids are reduced for the second geometry compared to the original geometry. A horizontal orientation, as opposed to the planned vertical orientation, results in fewer voids. Recently, the Navier-Stokes equations have been stabilized with the Dohrman-Bochev PSPP stabilization method, allowing us to calculate transient 3D simulations with computational times on the order of days instead of months. Validation simulations are performed and compared to the experiments. Many of the trends of the experiments are captured by the level set modeling, though quantitative agreement is lacking mainly due to the high value of the gas phase viscosity necessary for numerical stability, though physically unrealistic. More correct trends are predicted for the vertical model than the horizontal model, which is serendipitous as the actual mold is held in a vertical geometry. The full, transient mold filling calculations indicate that the flow front is flatter and voids may be reduced for the second geometry compared to the original geometry. The validated model is used to predict mold filling for the actual process with the material properties for the PZT paste, the original distributor geometry, and the mold in a vertical orientation. This calculation shows that voids may be trapped at the four corners of the mold opposite the distributor.
This report describes the SummitView 1.0 computer code developed at Sandia National Laboratories. SummitView is designed to generate a 3D solid model, amenable to visualization and meshing, that represents the end state of a microsystem fabrication process such as the SUMMiT (Sandia Ultra-Planar Multilevel MEMS Technology) V process. Functionally, SummitView performs essentially the same computational task as an earlier code called the 3D Geometry modeler [1]. However, because SummitView is based on 2D instead of 3D data structures and operations, it has significant speed and robustness advantages. As input it requires a definition of both the process itself and the collection of individual 2D masks created by the designer and associated with each of the process steps. The definition of the process is contained in a special process definition file [2] and the 2D masks are contained in MEM format files [3]. The code is written in C++ and consists of a set of classes and routines. The classes represent the geometric data and the SUMMiT V process steps. Classes are provided for the following process steps: Planar Deposition, Planar Etch, Conformal Deposition, Dry Etch, Wet Etch and Release Etch. SummitView is built upon the 2D Boolean library GBL-2D [4], and thus contains all of that library's functionality.
This report describes version 1.0 of GBL-2D, a geometric Boolean library for 2D objects. The library is written in C++ and consists of a set of classes and routines. The classes primarily represent geometric data and relationships. Classes are provided for 2D points, lines, arcs, edge uses, loops, surfaces and mask sets. The routines contain algorithms for geometric Boolean operations and utility functions. Routines are provided that incorporate the Boolean operations: Union(OR), XOR, Intersection and Difference. A variety of additional analytical geometry routines and routines for importing and exporting the data in various file formats are also provided. The GBL-2D library was originally developed as a geometric modeling engine for use with a separate software tool, called SummitView [1], that manipulates the 2D mask sets created by designers of Micro-Electro-Mechanical Systems (MEMS). However, many other practical applications for this type of software can be envisioned because the need to perform 2D Boolean operations can arise in many contexts.
Field programmable gate arrays (FPGAs) have been used as alternative computational de-vices for over a decade; however, they have not been used for traditional scientific com-puting due to their perceived lack of floating-point performance. In recent years, there hasbeen a surge of interest in alternatives to traditional microprocessors for high performancecomputing. Sandia National Labs began two projects to determine whether FPGAs wouldbe a suitable alternative to microprocessors for high performance scientific computing and,if so, how they should be integrated into the system. We present results that indicate thatFPGAs could have a significant impact on future systems. FPGAs have thepotentialtohave order of magnitude levels of performance wins on several key algorithms; however,there are serious questions as to whether the system integration challenge can be met. Fur-thermore, there remain challenges in FPGA programming and system level reliability whenusing FPGA devices.4 AcknowledgmentArun Rodrigues provided valuable support and assistance in the use of the Structural Sim-ulation Toolkit within an FPGA context. Curtis Janssen and Steve Plimpton provided valu-able insights into the workings of two Sandia applications (MPQC and LAMMPS, respec-tively).5
The goal of this project is to fabricate a four-state pixelated subwavelength optical device that enables mid-wave infrared (MWIR) or long-wave infrared (LWIR) snapshot polarimetric imaging. The polarization information can help to classify imaged materials and identify objects of interest for numerous remote sensing and military applications. While traditional, sequential polarimetric imaging produces scenes with polarization information through a series of assembled images, snapshot polarimetric imaging collects the spatial distribution of all four Stokes parameters simultaneously. In this way any noise due to scene movement from one frame to the next is eliminated. We fabricated several arrays of subwavelength components for MWIR polarization imaging applications. Each pixel unit of the array consists of four elements. These elements are micropolarizers with three or four different polarizing axis orientations. The fourth element sometimes has a micro birefringent waveplate on the top of one of the micropolarizers. The linear micropolarizers were fabricated by patterning nano-scale metallic grids on a transparent substrate. A large area birefringent waveplate was fabricated by deeply etching a subwavelength structure into a dielectric substrate. The principle of making linear micropolarizers for long wavelengths is based upon strong anisotropic absorption of light in the nano-metallic grid structures. The nano-metallic grid structures are patterned with different orientations; therefore, the micropolarizers have different polarization axes. The birefringent waveplate is a deeply etched dielectric one-dimensional subwavelength grating; therefore two orthogonally polarized waves have different phase delays. Finally, in this project, we investigated the near field and diffractive effects of the subwavelength element apertures upon detection. The fabricated pixelated polarizers had a measured extinction ratios larger than 100:1 for pixel sizes in the order of 15 {micro}m by 15 {micro}m that exceed by 7 times previously reported devices. The fabricated birefringent diffractive waveplates had a total variation of phase delay rms of 9.41 degrees with an average delay of 80.6 degrees across the MWIR spectral region. We found that diffraction effects change the requirement for separation between focal plane arrays (FPA) micropolarizer arrays and birefringent waveplates arrays, originally in the order of hundreds of microns (which are the typical substrate thickness) to a few microns or less. This new requirement leads us to propose new approaches to fabricate these devices.
Arruebo, Manuel; Dong, Junhang; Anderson, Thomas; Gu, Xuehong; Gray, Gary; Bennett, Ron; Nenoff, Tina M.; Kartin, Mutlu; Johnson, Kaylynn; Falconer, John; Noble, Richard
We present synthesis, characterization and testing results of our applied research project, which focuses on the effects of surface and skeletal modification of zeolites for significant enhancements in current hydrocarbon (HC) separations. Zeolites are commonly used by the chemical and petroleum industries as catalysts and ion-exchangers. They have high potential for separations owing to their unique pore structures and adsorption properties and their thermal, mechanical and chemical properties. Because of zeolites separation properties, low cost, and robustness in industrial process, they are natural choice for use as industrial adsorbents. This is a multidisciplinary effort to research, design, develop, engineer, and test new and improved materials for the separation of branched vs. linear organic molecules found in commercially important HC streams via adsorption based separations. The focus of this project was the surface and framework modification of the commercially available zeolites, while tuning the adsorption properties and the selectivities of the bulk and membrane separations. In particular, we are interested with our partners at Goodyear Chemical, on how to apply the modified zeolites to feedstock isoprene purification. For the characterization and the property measurements of the new and improved materials powder X-ray diffraction (PXRD), Residual Gas Analyzer-Mass Spectroscopy (RGA-MS), Electron Microscopy (SEM/EDAX), temperature programmed desorption (TPD) and surface area techniques were utilized. In-situ carbonization of MFI zeolite membranes allowed for the maximum separation of isoprene from n-pentane, with a 4.1% enrichment of the binary stream with n-pentane. In four component streams, a modified MFI membrane had high selectivities for n-pentane and 1-3-pentadiene over isoprene but virtually no separation for the 2-methyl-2-butene/isoprene pair.
Advances in cognitive science provide a foundation for new tools that promise to advance human capabilities with significant positive impacts. As with any new technology breakthrough, associated technical and non-technical risks are involved. Sandia has mitigated both technical and non-technical risks by applying advanced surety methodologies in such areas as nuclear weapons, nuclear reactor safety, nuclear materials transport, and energy systems. In order to apply surety to the development of cognitive systems, we must understand the concepts and principles that characterize the certainty of a system's operation as well as the risk areas of cognitive sciences. This SAND report documents a preliminary spectrum of risks involved with cognitive sciences, and identifies some surety methodologies that can be applied to potentially mitigate such risks. Some potential areas for further study are recommended. In particular, a recommendation is made to develop a cognitive systems epistemology framework for more detailed study of these risk areas and applications of surety methods and techniques.
Columbia University has developed a sensitive highly multiplexed system for genetic identification of nucleic acid targets. The primary obstacle to implementing this technology is the high rate of false positives due to high levels of unbound reporters that remain within the system after hybridization. The ability to distinguish between free reporters and reporters bound to targets limits the use of this technology. We previously demonstrated a new electrokinetic method for binary separation of kb pair long DNA molecules and oligonucleotides. The purpose of this project 99864 is to take these previous demonstrations and further develop the technique and hardware for field use. Specifically, our objective was to implement separation in a heterogeneous sample (containing target DNA and background oligo), to perform the separation in a flow-based device, and to develop all of the components necessary for field testing a breadboard prototype system.
Active transport systems provide essential functions in terms of cell physiology and metastasis. These systems, however, are also co-opted by invading viruses, enabling directed transport of the virus to and from the cell's nucleus (i.e., the site of virus replication). Based on this concept, fundamentally new approaches for interrogating and manipulating the inner workings of living cells may be achievable by co-opting Nature's active transport systems as an in vivo biomolecular tool. The overall goal of this project was to investigate the ability to engineer kinesin-based transport systems for in vivo applications, specifically the collection of effector proteins (e.g., transcriptional regulators) within single cells. In the first part of this project, a chimeric fusion protein consisting of kinesin and a single chain variable fragment (scFv) of an antibody was successfully produced through a recombinant expression system. The kinesin-scFv retained both catalytic and antigenic functionality, enabling selective capture and transport of target antigens. The incorporation of a rabbit IgG-specific scFv into the kinesin established a generalized system for functionalizing kinesin with a wide range of target-selective antibodies raised in rabbits. The second objective was to develop methods of isolating the intact microtubule network from live cells as a platform for evaluating kinesin-based transport within the cytoskeletal architecture of a cell. Successful isolation of intact microtubule networks from two distinct cell types was demonstrated using glutaraldehyde and methanol fixation methods. This work provides a platform for inferring the ability of kinesin-scFv to function in vivo, and may also serve as a three-dimensional scaffold for evaluating and exploiting kinesin-based transport for nanotechnological applications. Overall, the technology developed in this project represents a first-step in engineering active transport system for in vivo applications. Further development could potentially enable selective capture of intracellular antigens, targeted delivery of therapeutic agents, or disruption of the transport systems and consequently the infection and pathogenesis cycle of biothreat agents.