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At least 811 records · Page 45

Development of a Magnetic Microbead Affinity Selection Screen (MagMASS) Using Mass Spectrometry for Ligands to the Retinoid X Receptor-α

To overcome limiting factors in mass spectrometry-based screening methods such as automation while still facilitating the screening of complex mixtures such as botanical extracts, magnetic microbead affinity selection screening (MagMASS) was developed. The screening process involves immobilization of a target protein on a magnetic microbead using a variety of possible chemistries, incubation with mixtures of molecules containing possible ligands, a washing step that removes non-bound compounds while a magnetic field retains the beads in the microtiter well, and an organic solvent release step followed by LC-MS analysis. Using retinoid X receptor-α (RXRα) as an example, which is a nuclear receptor and target for anti-inflammation therapy as well as cancer treatment and prevention, a MagMASS assay was developed and compared with an existing screening assay, pulsed ultrafiltration (PUF)-MS. Optimization of MagMASS involved evaluation of multiple protein constructs and several magnetic bead immobilization chemistries. The full-length RXRα construct immobilized with amylose beads provided optimum results. Additional enhancements of MagMASS were the application of 96-well plates to enable automation, use of UHPLC instead of HPLC for faster MS analyses, and application of metabolomics software for faster, automated data analysis. Performance of MagMASS was demonstrated using mixtures of synthetic compounds and known ligands spiked into botanical extracts. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

HunStat2 – a simple and low-cost potentiostat with electrochemical impedance spectroscopy capability

We have developed a low-cost (30 USD), simple do-it-yourself (DIY) potentiostat with cyclic voltammetry (CV), open circuit potential (OCP) and electrochemical impedance spectroscopy (EIS) capability. The HunStat2 potentiostat is based on Analog Devices' AD5941 Analog Front End chip, which significantly simplifies the construction of potentiostats for both direct and alternating current (DC and AC, respectively) techniques. Interested readers are provided with circuit diagrams and a bill of materials to build the potentiostat on their own. In addition, control software is also provided free of charge. The software enables acquisition and visualization of data. In summary, HunStat2 introduces a simple and low-cost DIY potentiostat recommended for both analytical and educational purposes.

Vamos, Istvan [Lajos Petrik Vocational Chemistry S↗

A study on leakage radiation dose at ELV-4 electron accelerator bunker

Shielding is an important aspect in the safety of an accelerator and the most important aspects of a bunker shielding is the door. The bunker’s door should be designed properly to minimize the leakage radiation and shall not exceed the permitted limit of 2.5μSv/hr. In determining the leakage radiation dose that passed through the door and gaps between the door and the wall, 2-dimensional manual calculations are often used. This method is hard to perform because visual 2-dimensional is limited and is also very difficult in the real situation. Therefore estimation values are normally performed. In doing so, the construction cost would be higher because of overestimate or underestimate which require costly modification to the bunker. Therefore in this study, two methods are introduced to overcome the problem such as simulation using MCNPX Version 2.6.0 software and manual calculation using 3-dimensional model from Autodesk Inventor 2010 software. The values from the two methods were eventually compared to the real values from direct measurements using Ludlum Model 3 with Model 44-9 probe survey meter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

GeantV: From CPU to accelerators

The GeantV project aims to research and develop the next-generation simulation software describing the passage of particles through matter. While the modern CPU architectures are being targeted first, resources such as GPGPU, Intel© Xeon Phi, Atom or ARM cannot be ignored anymore by HEP CPU-bound applications. The proof of concept GeantV prototype has been mainly engineered for CPU's having vector units but we have foreseen from early stages a bridge to arbitrary accelerators. A software layer consisting of architecture/technology specific backends supports currently this concept. This approach allows to abstract out the basic types such as scalar/vector but also to formalize generic computation kernels using transparently library or device specific constructs based on Vc, CUDA, Cilk+ or Intel intrinsics. While the main goal of this approach is portable performance, as a bonus, it comes with the insulation of the core application and algorithms from the technology layer. This allows our application to be long term maintainable and versatile to changes at the backend side. The paper presents the first results of basket-based GeantV geometry navigation on the Intel© Xeon Phi KNC architecture. We present the scalability and vectorization study, conducted using Intel performance tools, as well as our preliminary conclusions on the use of accelerators for GeantV transport. Lastly, we also describe the current work and preliminary results for using the GeantV transport kernel on GPUs.

43 PARTICLE ACCELERATORS↗

Petroleum Refinery Jobs and Economic Development Impact (JEDI) Model User Reference Guide

The Jobs and Economic Development Impact (JEDI) models, developed through the National Renewable Energy Laboratory (NREL), are user-friendly tools utilized to estimate the economic impacts at the local level of constructing and operating fuel and power generation projects for a range of conventional and renewable energy technologies. The JEDI Petroleum Refinery Model User Reference Guide was developed to assist users in employing and understanding the model. This guide provides information on the model's underlying methodology, as well as the parameters and references used to develop the cost data utilized in the model. This guide also provides basic instruction on model add-in features, operation of the model, and a discussion of how the results should be interpreted. Based on project-specific inputs from the user, the model estimates job creation, earning and output (total economic activity) for a given petroleum refinery. This includes the direct, indirect and induced economic impacts to the local economy associated with the refinery's construction and operation phases. Project cost and job data used in the model are derived from the most current cost estimations available. Local direct and indirect economic impacts are estimated using economic multipliers derived from IMPLAN software. By determining the regional economic impacts and job creation for a proposed refinery, the JEDI Petroleum Refinery model can be used to field questions about the added value refineries may bring to the local community.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Evolving the Land Information System into a Cloud Computing Service

The Land Information System (LIS) was developed to use advanced flexible land surface modeling and data assimilation frameworks to integrate extremely large satellite- and ground-based observations with advanced land surface models to produce continuous high-resolution fields of land surface states and fluxes. The resulting fields are extremely useful for drought and flood assessment, agricultural planning, disaster management, weather and climate forecasting, water resources assessment, and the like. We envisioned transforming the LIS modeling system into a scientific cloud computing-aware web and data service that would allow clients to easily setup and configure for use in addressing large water management issues. The focus of this Phase 1 project was to determine the scientific, technical, commercial merit and feasibility of the proposed LIS-cloud innovations that are currently barriers to broad LIS applicability. We (a) quantified the barriers to broad LIS utility and commercialization (high performance computing, big data, user interface, and licensing issues); (b) designed the proposed LIS-cloud web service, model-data interface, database services, and user interfaces; (c) constructed a prototype LIS user interface including abstractions for simulation control, visualization, and data interaction, (d) used the prototype to conduct a market analysis and survey to determine potential market size and competition, (e) identified LIS software licensing and copyright limitations and developed solutions, and (f) developed a business plan for development and marketing of the LIS-cloud innovation. While some significant feasibility issues were found in the LIS licensing, overall a high degree of LIS-cloud technical feasibility was found.

54 ENVIRONMENTAL SCIENCES↗

Final Report - Subcontract B629114

During my visits to LLNL August 20-24, 2018, and September 10-14, 2018, I worked on linear system solvers. The two level hierarchical solver that initiated our study was developed to solve linear systems arising from $hp$ adaptive finite element calculations, and is implemented in the PLTMG software package, version 13. This preconditioner typically requires 3 – 20% of the space used by the stiffness matrix for higher order elements. It has multigrid like convergence rates for a wide variety of PDEs (self-adjoint positive definite elliptic equations, convection dominated convection-diffusion equations, and highly indefinite Helmholtz equations, among others). The convergence rate is not independent of the polynomial degree $p$ as $p → ∞$, but but remains strong for $p ≤$ 9, which is the highest polynomial degree allowed in PLTMG , due to limitations of the numerical quadrature rules implemented in the software package. A more complete description of the method and some numerical experiments illustrating its effectiveness appear. Like traditional geometric multilevel methods, this scheme relies on knowledge of the underlying finite element space in order to construct the smoother and the coarse grid correction.

97 MATHEMATICS AND COMPUTING↗

Computational Tools and Algorithms for Designing Customized Synthetic Genes

Advances in DNA synthesis have enabled the construction of artificial genes, gene circuits, and genomes of bacterial scale. Freedom in de novo design of synthetic constructs provides significant power in studying the impact of mutations in sequence features, and verifying hypotheses on the functional information that is encoded in nucleic and amino acids. To aid this goal, a large number of software tools of variable sophistication have been implemented, enabling the design of synthetic genes for sequence optimization based on rationally defined properties. The first generation of tools dealt predominantly with singular objectives such as codon usage optimization and unique restriction site incorporation. Recent years have seen the emergence of sequence design tools that aim to evolve sequences toward combinations of objectives. The design of optimal protein-coding sequences adhering to multiple objectives is computationally hard, and most tools rely on heuristics to sample the vast sequence design space. In this review, we study some of the algorithmic issues behind gene optimization and the approaches that different tools have adopted to redesign genes and optimize desired coding features. We utilize test cases to demonstrate the efficiency of each approach, as well as identify their strengths and limitations.

60 APPLIED LIFE SCIENCES↗

A study of the use of abstract types for the representation of engineering units in integration and test applications

Physical quantities using various units of measurement can be well represented in Ada by the use of abstract types. Computation involving these quantities (electric potential, mass, volume) can also automatically invoke the computation and checking of some of the implicitly associable attributes of measurements. Quantities can be held internally in SI units, transparently to the user, with automatic conversion. Through dimensional analysis, the type of the derived quantity resulting from a computation is known, thereby allowing dynamic checks of the equations used. The impact of the possible implementation of these techniques in integration and test applications is discussed. The overhead of computing and transporting measurement attributes is weighed against the advantages gained by their use. The construction of a run time interpreter using physical quantities in equations can be aided by the dynamic equation checks provided by dimensional analysis. The effects of high levels of abstraction on the generation and maintenance of software used in integration and test applications are also discussed.

Johnson, Charles S.↗

Cockpit Ocular Recording System (CORS)

The overall goal was the development of a Cockpit Ocular Recording System (CORS). Four tasks were used: (1) the development of the system; (2) the experimentation and improvement of the system; (3) demonstrations of the working system; and (4) system documentation. Overall, the prototype represents a workable and flexibly designed CORS system. For the most part, the hardware use for the prototype system is off-the-shelf. All of the following software was developed specifically: (1) setup software that the user specifies the cockpit configuration and identifies possible areas in which the pilot will look; (2) sensing software which integrates the 60 Hz data from the oculometer and heat orientation sensing unit; (3) processing software which applies a spatiotemporal filter to the lookpoint data to determine fixation/dwell positions; (4) data recording output routines; and (5) playback software which allows the user to retrieve and analyze the data. Several experiments were performed to verify the system accuracy and quantify system deficiencies. These tests resulted in recommendations for any future system that might be constructed.

Rothenheber, Edward↗

Infrared Extinction and the Initial Conditions for Star and Planet Formation

This grant funded a research program to use infrared extinction measurements to probe the detailed structure of dark molecular clouds and investigate the physical conditions which give rise to star and planet formation. The goals of the this program were to: 1) acquire deep infrared and molecular-line observations of a carefully selected sample of nearby dark clouds, 2) reduce and analyze the data obtained in order to produce detailed extinction maps of the clouds, 3) use the results to measure and quantitatively describe the physical conditions of the dense gas and dust that produce stars and their accompanying planetary systems in molecular clouds. The goals of this project were met and exceeded as described below. 1) The infrared data for the project were obtained in a number of observing runs using the 3.5-meter NTT and 8-meter VLT telescopes of the European Southern Observatory in Chile and the 1.2-meter telescope of the Smithsonian Astrophysical Observatory in Arizona, the 1 0-meter Keck telescope in Hawaii, the 6.5-meter MMT of the Smithsonian Astrophysical Observatory in Arizona, and the NASA Hubble Space Telescope. The molecular-line data was obtained in three runs using the IRAM 30-meter telescope in Spain and one run with the ESO-15 meter millimeter-wave telescope in Chile. Millimeter-wave continuum measurements were obtained with the 15-meter JCMT in Hawaii. 2) Considerable effort was expended to reduce the infrared imaging observations including the development of custom software to produce high quality photometry and source astrometry. All the millimeter-line data was reduced using standard reduction routines. The highlights of the infrared analysis were the production of detailed extinction maps and the construction of profiles of the density structure of the B68, Coalsack, B335 and Lupus clouds. 3) The principal scientific accomplishments of this research program include the following: We were able to use our infrared observations to determine the density structure of the B68 cloud to an unprecedented level of precision. This lead to a major breakthrough in the study of molecular cloud structure. For the first time we have been able to characterize the structure of a dark cloud in a detail only exceeded by that known for a star. We determined that the cloud's structure is exquisitely well described by the equations of a Bonner-Ebert sphere (a pressure confined isothermal sphere). We were able to show that the cloud is very nearly in equilibrium with the internal thermal pressure of the cloud balancing gravity and the external pressure of the surrounding interstellar medium. We were able to determine for the first time the gas-to-dust ratio in a dense cloud core. We also demonstrated a new method to determine extremely precise distances to such clouds by combining knowledge of the properties of Bonner-Ebert Spheres with our infrared and millimeter-wave observations.

Lada, Charles J.↗

GeoLab: A Geological Workstation for Future Missions

The GeoLab glovebox was, until November 2012, fully integrated into NASA's Deep Space Habitat (DSH) Analog Testbed. The conceptual design for GeoLab came from several sources, including current research instruments (Microgravity Science Glovebox) used on the International Space Station, existing Astromaterials Curation Laboratory hardware and clean room procedures, and mission scenarios developed for earlier programs. GeoLab allowed NASA scientists to test science operations related to contained sample examination during simulated exploration missions. The team demonstrated science operations that enhance theThe GeoLab glovebox was, until November 2012, fully integrated into NASA's Deep Space Habitat (DSH) Analog Testbed. The conceptual design for GeoLab came from several sources, including current research instruments (Microgravity Science Glovebox) used on the International Space Station, existing Astromaterials Curation Laboratory hardware and clean room procedures, and mission scenarios developed for earlier programs. GeoLab allowed NASA scientists to test science operations related to contained sample examination during simulated exploration missions. The team demonstrated science operations that enhance the early scientific returns from future missions and ensure that the best samples are selected for Earth return. The facility was also designed to foster the development of instrument technology. Since 2009, when GeoLab design and construction began, the GeoLab team [a group of scientists from the Astromaterials Acquisition and Curation Office within the Astromaterials Research and Exploration Science (ARES) Directorate at JSC] has progressively developed and reconfigured the GeoLab hardware and software interfaces and developed test objectives, which were to 1) determine requirements and strategies for sample handling and prioritization for geological operations on other planetary surfaces, 2) assess the scientific contribution of selective in-situ sample characterization for mission planning, operations, and sample prioritization, 3) evaluate analytical instruments and tools for providing efficient and meaningful data in advance of sample return and 4) identify science operations that leverage human presence with robotic tools. In the first year of tests (2010), GeoLab examined basic glovebox operations performed by one and two crewmembers and science operations performed by a remote science team. The 2010 tests also examined the efficacy of basic sample characterization [descriptions, microscopic imagery, X-ray fluorescence (XRF) analyses] and feedback to the science team. In year 2 (2011), the GeoLab team tested enhanced software and interfaces for the crew and science team (including Web-based and mobile device displays) and demonstrated laboratory configurability with a new diagnostic instrument (the Multispectral Microscopic Imager from the JPL and Arizona State University). In year 3 (2012), the GeoLab team installed and tested a robotic sample manipulator and evaluated robotic-human interfaces for science operations.

Evans, Cynthia↗

Investigation of a Verification and Validation Tool with a Turbofan Aircraft Engine Application

The development of more advanced control architectures for turbofan aircraft engines can yield gains in performance and efficiency over the lifetime of an engine. However, the implementation of these increasingly complex controllers is contingent on their ability to provide safe, reliable engine operation. Therefore, having the means to verify the safety of new control algorithms is crucial. As a step towards this goal, CoCoSim, a publicly available verification tool for Simulink, is used to analyze C-MAPSS40k, a 40,000 lbf class turbo-fan engine model developed at NASA for testing new control algorithms. Due to current limitations of the verification software, several modifications are made to C-MAPSS40k to achieve compatibility with CoCoSim. Some of these modifications sacrifice fidelity to the original model. Several safety and performance requirements typical for turbofan engines are identified and constructed into a verification framework. Preliminary results using an industry standard baseline controller for these requirements are presented. While verification capabilities are demonstrated, a truly comprehensive analysis will require further development of the verification tool.

V&↗

3-D advanced gas-cooled nuclear reactor fuel channel reconstruction using structure-from-motion - 110

During planned, periodic outages, a selection of fuel channels within the UK fleet of Advanced Gas-cooled Reactor (AGR) cores are inspected using specialist tools which record video footage and other sensory data for each channel which undergoes inspection. Current visualization techniques comprise of manually produced montages by inspection engineers of points of interest (i.e. structural defects) and 2-D panoramic images of the fuel channels automatically produced using bespoke image stitching software. Both techniques however provide limited structural information due to the loss of depth data as a result of the image formation process. By recovering the depth information from the footage, a 3D model could be constructed and subsequently, allow for more accurate profiling of specific defects observed during inspection in addition to obtaining the fuel channels structure using existing footage. This work explores the preliminary application of a 3-D visualization technique known as Structure-from-Motion (SfM) which aims to obtain 3-D information by exploiting image correspondences across multiple viewpoints of the same scene in the RVI footage. This paper investigates the difficulties of applying state-of-the-art SfM to RVI footage and we present new techniques to improve feature correspondence searching in repetitive, nondescript environments. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Electrospinner Upgrades for Nanofiber Production

Electrospinning is an inexpensive and flexible method for producing nanofibers. Nanofibers are highly adaptable with potential applications in accelerator target systems, air and water filtration, and biomedicine. This project aims to upgrade and test an existing roll-to-roll electrospinner that is more economical for industrial nanofiber production. Varying the diameter of nanofiber can change its functional properties. The current unit cannot adjust spinneret-collector separation, which determines nanofiber diameter. The electro-spinneret channel also does not have lateral adjustment capabilities for precise alignment. Lastly, the viscosities of our polymer solutions have not been quantified. Solution injection into the channel is presently inconsistent because of imperfect nozzle sizing, resulting in waste and decreased efficiency. Modeling was done with Siemens NX CAD software, and viscosity was measured using a Brookfield DVE-LV viscometer. A dual scissor lift design for channel displacement, powered by a dual-shaft DC motor coupled to precision lead screws, was approved and construction was started. Preliminary channel modifications also were initiated. Going forward, the scissor lift system will be integrated and evaluated with our electrospinner, along with further channel modifications. Viscosity measurements of polyvinyldimethylformamide (PVDF) were recorded with inconsistent results due to inadequate testing conditions. Future viscosity trials must be completed in accordance with testing requirements. The optimization and commercialization of roll-to-roll electrospinner units can make nanofiber production more feasible for many new industries and consumer products.

Black, Niko↗

DISCo-microbe: design of an identifiable synthetic community of microbes

Microbiomes are extremely important for their host organisms, providing many vital functions and extending their hosts’ phenotypes. Natural studies of host-associated microbiomes can be difficult to interpret due to the high complexity of microbial communities, which hinders our ability to track and identify individual members along with the many factors that structure or perturb those communities. For this reason, researchers have turned to synthetic or constructed communities in which the identities of all members are known. However, due to the lack of tracking methods and the difficulty of creating a more diverse and identifiable community that can be distinguished through next-generation sequencing, most such in vivo studies have used only a few strains. To address this issue, we developed DISCo-microbe, a program for the design of an identifiable synthetic community of microbes for use in in vivo experimentation. The program is composed of two modules; (1) create, which allows the user to generate a highly diverse community list from an input DNA sequence alignment using a custom nucleotide distance algorithm, and (2) subsample, which subsamples the community list to either represent a number of grouping variables, including taxonomic proportions, or to reach a user-specified maximum number of community members. As an example, we demonstrate the generation of a synthetic microbial community that can be distinguished through amplicon sequencing. The synthetic microbial community in this example consisted of 2,122 members from a starting DNA sequence alignment of 10,000 16S rRNA sequences from the Ribosomal Database Project. We generated simulated Illumina sequencing data from the constructed community and demonstrate that DISCo-microbe is capable of designing diverse communities with members distinguishable by amplicon sequencing. Using the simulated data we were able to recover sequences from between 97–100% of community members using two different post-processing workflows. Furthermore, 97–99% of sequences were assigned to a community member with zero sequences being misidentified. We then subsampled the community list using taxonomic proportions to mimic a natural plant host–associated microbiome, ultimately yielding a diverse community of 784 members. DISCo-microbe can create a highly diverse community list of microbes that can be distinguished through 16S rRNA gene sequencing, and has the ability to subsample (i.e., design) the community for the desired number of members and taxonomic proportions. Although developed for bacteria, the program allows for any alignment input from any taxonomic group, making it broadly applicable. The software and data are freely available from GitHub and Python Package Index (PYPI).

16S rRNA↗

Update of GRASP/Ada reverse engineering tools for Ada

The GRASP/Ada project (Graphical Representations of Algorithms, Structures, and Processes for Ada) has successfully created and prototyped a new algorithmic level graphical representation of Ada software, the Control Structure Diagram (CSD). The primary impetus for creation of the CSD was to improve the comprehension efficiency of Ada software and, as a result, improve reliability and reduce costs. The emphasis was on the automatic generation of the CSD from Ada PDL or source code to support reverse engineering and maintenance. The CSD has the potential to replace traditional prettyprinted Ada source code. In Phase 1 of the GRASP/Ada project, the CSD graphical constructs were created and applied manually to several small Ada programs. A prototype (Version 1) was designed and implemented using FLEX and BISON running under VMS on a VAS 11-780. In Phase 2, the prototype was improved and ported to the Sun 4 platform under UNIX. A user interface was designed and partially implemented using the HP widget toolkit and the X Windows System. In Phase 3, the user interface was extensively reworked using the Athena widget toolkit and X Windows. The prototype was applied successfully to numerous Ada programs ranging in size from several hundred to several thousand lines of source code. Following Phase 3, the prototype was evaluated by software engineering students at Auburn University and then updated with significant enhancements to the user interface including editing capabilities. Version 3.2 of the prototype was prepared for limited distribution to facilitate further evaluation. The current prototype provides the capability for the user to generate CSD's from Ada PDL or source code in a reverse engineering as well as forward engineering mode with a level of flexibility suitable for practical application.

Cross, James H., II↗

Design and Construction of Detector and Data Acquisition Elements for Proton Computed Tomography

Proton computed tomography (pCT) offers an alternative to x-ray imaging with potential for three-dimensional imaging, reduced radiation exposure, and in-situ imaging. Northern Illinois University (NIU) is developing a second-generation proton computed tomography system with a goal of demonstrating the feasibility of three-dimensional imaging within clinically realistic imaging times. The second-generation pCT system is comprised of a tracking system, a calorimeter, data acquisition, a computing farm, and software algorithms. The proton beam encounters the upstream tracking detectors, the patient or phantom, the downstream tracking detectors, and a calorimeter. The schematic layout of the PCT system is shown. The data acquisition sends the proton scattering information to an offline computing farm. Major innovations of the second generation pCT project involve an increased data acquisition rate ( MHz range) and development of three-dimensional imaging algorithms. The Fermilab Particle Physics Division and Northern Illinois Center for Accelerator and Detector Development at Northern Illinois University worked together to design and construct the tracking detectors, calorimeter, readout electronics and detector mounting system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗