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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 991 records · Page 55

Streamlining the Design-to-Build Transition with Build-Optimization Software Tools

Scaling-up capabilities for the design, build, and test of synthetic biology constructs holds great promise for the development of new applications in fuels, chemical production, or cellular-behavior engineering. Construct design is an essential component in this process; however, not every designed DNA sequence can be readily manufactured, even using state-of-the-art DNA synthesis methods. Current biological computer-aided design and manufacture tools (bioCAD/CAM) do not adequately consider the limitations of DNA synthesis technologies when generating their outputs. Designed sequences that violate DNA synthesis constraints may require substantial sequence redesign or lead to price-premiums and temporal delays, which adversely impact the efficiency of the DNA manufacturing process. In this paper, we have developed a suite of build-optimization software tools (BOOST) to streamline the design-build transition in synthetic biology engineering workflows. BOOST incorporates knowledge of DNA synthesis success determinants into the design process to output ready-to-build sequences, preempting the need for sequence redesign. The BOOST web application is available at https://boost.jgi.doe.gov and its Application Program Interfaces (API) enable integration into automated, customized DNA design processes. Finally, the herein presented results highlight the effectiveness of BOOST in reducing DNA synthesis costs and timelines.

59 BASIC BIOLOGICAL SCIENCES↗

Contingency Contractor Optimization Phase 3 Sustainment Verification and Validation V&V) Report - Contingency Contractor Optimization Engineering - Prototype

The reports and test plans contained within this document serve as supporting materials to the activities listed within the “Contingency Contractor Optimization Tool – Prototype (CCOT-P) Verification & Validation Plan” [1]. The activities included test development, testing, peer reviews, and expert reviews. The engineering prototype reviews were done for both the software and the mathematical model used in CCOT-P. Section 2 includes the peer and expert review reports, which summarize the findings from each of the reviews and document the resolution of any issues. Section 3 details the test plans that were followed for functional testing of the application through the interface. Section 4 describes the unit tests that were run on the code.

97 MATHEMATICS AND COMPUTING↗

stochprop Documentation (Release 1.0)

Simulations of infrasonic propagation in the atmosphere typically utilize a single atmospheric specification describing the acoustic sound speed, ambient winds, and density as a function of altitude. Due to the dynamic and sparsely sampled nature of the atmosphere, there is a notable amount of uncertainty in the atmospheric state at a given location and time so that a more robust analysis of infrasonic propagation requires inclusion of this uncertainty. This Python library, stochprop, has been implemented using methods developed jointly by infrasound scientists at Los Alamos National Laboratory (LANL) and the University of Mississippi’s National Center for Physical Acoustics (NCPA). This software library includes methods to quantify variability in the atmospheric state, identify typical seasonal variability in the atmospheric state and generate suites of representative atmospheric states during a given season, as well as perform uncertainty analysis on a specified atmospheric state given some level of uncertainty. These methods have been designed to interface between propagation modeling capabilities such as InfraGA/GeoAc and NCPAprop and signal analysis methods in the LANL InfraPy tool.

58 GEOSCIENCES↗

Improving the Capabilities and Computational Efficiency of the RTE+RRTMGP Radiation Code (Final Report)

This report details progress on the RTE+RRTMGP radiation codes made during the period of performance. RTE+RRTMGP is a set of codes for computing radiative fluxes in planetary atmospheres. RRTMGP uses a k-distribution to provide an optical description (absorption and possibly Rayleigh optical depth) of the gaseous atmosphere, along with the relevant source functions, on a pre-determined spectral grid given temperatures, pressures, and gas concentration. RTE computes fluxes given spectrally-resolved optical descriptions and source functions. Spectrally-resolved fluxes are summarized (“reduced”) via a user extensible class. The initial release of the code and the design choices are described in Pincus et al. 2019; the codes are available on Github. Although RRTMGP was based on current (at the time) empirical spectroscopic data, RTE and RRTMGP were developed in large part to modernize software practices. The design focused on flexibility broadly interpreted: by separating code from data and allowing data to drive computation; in coupling to the host model (e.g. the coupling of clouds to radiative fluxes is user-controlled); with respect to programming languages (computational tasks are accessed via widely-compatible C interfaces); and with respect to hardware (the codes run on a range of CPU and GPU architectures). The code also puts an emphasis on modularity and clarity. RTE+RRTMGP v1.0 was released in September 20219. This award supported the evolution of the RTE+RRTMGP code base to support greater flexibility, accuracy, and efficiency.

54 ENVIRONMENTAL SCIENCES↗

MO-FG-CAMPUS-TeP1-03: Pre-Treatment Surface Imaging Based Collision Detection

Purpose: Modern radiotherapy increasingly employs large immobilization devices, gantry attachments, and couch rotations for treatments. All of which raise the risk of collisions between the patient and the gantry / couch. Collision detection is often achieved by manually checking each couch position in the treatment room and sometimes results in extraneous imaging if collisions are detected after image based setup has begun. In the interest of improving efficiency and avoiding extra imaging, we explore the use of a surface imaging based collision detection model. Methods: Surfaces acquired from AlignRT (VisionRT, London, UK) were transferred in wavefront format to a custom Matlab (Mathworks, Natick, MA) software package (CCHECK). Computed tomography (CT) scans acquired at the same time were sent to CCHECK in DICOM format. In CCHECK, binary maps of the surfaces were created and overlaid on the CT images based on the fixed relationship of the AlignRT and CT coordinate systems. Isocenters were added through a graphical user interface (GUI). CCHECK then compares the inputted surfaces to a model of the linear accelerator (linac) to check for collisions at defined gantry and couch positions. Note, CCHECK may be used with or without a CT. Results: The nominal surface image field of view is 650 mm × 900 mm, with variance based on patient position and size. The accuracy of collision detections is primarily based on the linac model and the surface mapping process. The current linac model and mapping process yield detection accuracies on the order of 5 mm, assuming no change in patient posture between surface acquisition and treatment. Conclusions: CCHECK provides a non-ionizing method to check for collisions without the patient in the treatment room. Collision detection accuracy may be improved with more robust linac modeling. Additional gantry attachments (e.g. conical collimators) can be easily added to the model.

60 APPLIED LIFE SCIENCES↗

Berkeley Lab WINDOW

WINDOW features include: - Microsoft Windows TM interface - algorithms for the calculation of total fenestration product U-values and Solar Heat Gain Coefficient consistent with ASHRAE SPC 142, ISO 15099, and the National Fenestration Rating Council - a Condensation Resistance Index in accordance with the NFRC 500 Standard - and integrated database of properties - imports data from other LBNL window analysis software: - Import THERM file into the Frame Library - Import records from IGDB and OPtics5 into the Glass Library for the optical properties of coated and uncoated glazings, laminates, and applied films. Program Capabilities WINDOW 7.2 offers the following features: The ability to analyze products made from any combination of glazing layers, gas layers, frames, spacers, and dividers under any environmental conditions and at any tilt; The ability to model complex glazing systems such as venetian blinds and roller shades. Directly accessible libraries of window system components, (glazing systems, glazing layers, gas fills, frame and divider elements), and environmental conditions; The choice of working in English (IP), or Systeme International (SI) units; The ability to specify the dimensions and thermal properties of each frame element (header, sills, jamb, mullion) in a window; A multi-band (wavelength-by-wavelength) spectral model; A Glass Library which can access spectral data files for many common glazing materials from the Optics5database; A night-sky radiative model; A link with the DOE-2.1E and Energy Plus building energy analysis program. Performance Indices and Other Results For a user-defined fenestration system and user-defined environmental conditions, WINDOW calculates: The U-value, solar heat gain coefficient, shading coefficient, and visible transmittance for the complete window system; The U-value, solar heat gain coefficient, shading coefficient, and visible transmittance for the glazing system (center-of-glass values); The U-values of the frame and divider elements and corresponding edge-of-glass areas (based on generic correlations); The total solar and visible transmittance and reflectances of the glazing system. Color properties, i.e. L*, a*, and b* color coordinates, dominant wavelength, and purity for transmitted and reflected (outdoor) solar radiation; The damage-weighted transmittance of the glazing system between 0.3 an 0.38 microns; The angular dependence of the solar and visible transmittances, solar and visible reflectances, solar absorptance, and solar heat gain coefficient of the glazing system; The percent relative humidity of the inside and outside air for which condensation will occur on the interior and exterior glazing surfaces respectively; The center-of-glass temperature distribution.

Curcija, DraganCharlie↗

The Analysis Description Language Ecosystem: Latest developments and physics applications

We present latest developments in Analysis Description Language (ADL), a declarative domain-specific language describing the physics algorithm of a HEP data analysis decoupled from software frameworks. Analyses written in ADL can be integrated into any framework for various tasks. ADL is a multipurpose construct with uses ranging from analysis design to preservation, reinterpretation, queries, visualisation, combination, etc. The most advanced infrastructure to execute ADL on events is the CutLang runtime interpreter. Recent technical developments include an automated interface with different data types, generation of the abstract syntax tree, a visualization tool that that auto-converts analysis flows to graphs, incorporation of trained machine learning models and a Jupyter-based plotting tool. We also report physics implications including a large scale LHC analysis implementation and validation effort for beyond the standard model reinterpretation purposes and studies with ATLAS and CMS open data.

Sekmen, Sezen [Kyungpook National Univ., Daegu (Ko↗

THE THEORETICAL ASTROPHYSICAL OBSERVATORY: CLOUD-BASED MOCK GALAXY CATALOGS

We introduce the Theoretical Astrophysical Observatory (TAO), an online virtual laboratory that houses mock observations of galaxy survey data. Such mocks have become an integral part of the modern analysis pipeline. However, building them requires expert knowledge of galaxy modeling and simulation techniques, significant investment in software development, and access to high performance computing. These requirements make it difficult for a small research team or individual to quickly build a mock catalog suited to their needs. To address this TAO offers access to multiple cosmological simulations and semi-analytic galaxy formation models from an intuitive and clean web interface. Results can be funnelled through science modules and sent to a dedicated supercomputer for further processing and manipulation. These modules include the ability to (1) construct custom observer light cones from the simulation data cubes; (2) generate the stellar emission from star formation histories, apply dust extinction, and compute absolute and/or apparent magnitudes; and (3) produce mock images of the sky. All of TAO’s features can be accessed without any programming requirements. The modular nature of TAO opens it up for further expansion in the future.

79 ASTRONOMY AND ASTROPHYSICS↗

Radioisotope Power System Dose Estimation Tool

The Radioisotope Power System Dose Estimation Tool (RPS-DET) is used to create, perform and analyze particle-transport simulations of radioisotope power systems (RPS). RPS-DET consists of a Matlab graphical user interface (GUI) to generate and analyze Monte Carlo N-Particle (MCNP) 6 input and output files. Simulation geometries are created using a library-based method of combining multiple RPS units and environmental scenarios while source terms are produced from databases of time-dependent photon and neutron spectra generated by the software packages IsoChain and ORIGEN. Simulation results are saved in a three-dimensional format for neutron and photon flux and dose in tissue or silicon and may be interactively inspected via the GUI. RPS-DET allows flexibility in the simulation-space by providing the ability to mix-and-match RPS units with relevant environments along with capturing the effects of fuel-aging for the particle-energy-spectra and intensity. This work has been benchmarked against measurements of existing RPS units and found to comparably predict neutron and gamma flux, absorbed dose, and dose equivalent in humans and electronics (silicon).

Smith, Michael↗

SoS-SDQN: System of Systems Software-defined Quantum Networking

Quantum networks are needed for quantum domain applications that may run across different network deployments - point-to-point, multi-node networks, and possibly across inter-domain quantum networks, like the quantum internet. Unlike classical computing networks, quantum networks involve heterogeneous systems nodes that currently require local and manual control. This needs a unified control approach to help them integrate, work seamlessly, and have global knowledge. Software-defined Networking (SDN) has been successfully leveraged in classical networking for seamless and software-driven control of network infrastructure and packet switching, but not in management of quantum network applications across heterogeneous systems. In this paper, we review the current state of the art and present early developments of a System-of-Systems Software-defined Quantum Networking architecture (SoS-SDQN), a generic architecture that supports software-driven quantum network experiments across heterogeneous quantum systems. The architecture modifies the generic SDN to address the domain requirements of quantum networks and proposes a multilevel SDQN to provide a global view of network status, running applications, and control of incorporated heterogeneous quantum systems. We also design and implement a SoS SouthBound Quantum Interface (SoS-SBQI), a quantum infrastructure protocol that abstracts automation of applications across the network.

Alnajjar, Anees [ORNL] (ORCID:0000000237101601)↗

Event-modeled Risk Assessment Using Linked Diagrams

Event Modeling Risk Assessment using Linked Diagrams (EMRALD) is a software tool developed at INL for researching the capabilities of dynamic PRA (Probabilistic Risk Assessment). In order to promote the effective use of dynamic PRA by the general community, EMRALD focuses on the following key aspects: Simplifying the modeling process by providing a structure that corresponds to traditional PRA modeling methods Providing a user interface (UI) that makes it easy for the user to model and visualize complex interactions Allowing the user to couple with other analysis applications such as physics based simulations. This includes one-way communication for most applications and two-way loose coupling for customizable applications Providing the sequence and timing of events that lead to the specified outcomes when calculating results Traditional aspects of components with basic events, fault trees, and event trees are all captured in a dynamic framework of state diagrams, which are displayed.

Prescott, SteveR↗

Hierarchical Model-Free Transactive Control of Building Loads to Support Grid Services

Residential buildings consume 4.4 quads of electricity annually, approximately 37% of the total electricity consumption in the United States. This represents a vast resource that can be used for demand management and other ancillary services. This project aims to develop a robust, scalable hierarchical transactional control mechanism incorporating elements of model-free control (MFC) and game theory to harness buildings to provide ancillary services to the grid. This approach is being taken to address the challenges of incorporating traditional transactional control schemes into existing buildings. The challenges include small individual building sizes requiring aggregation of many buildings, unpredictable energy usage that makes model identification difficult, and satisfying the sensitive occupant comfort constraints. In the proposed approach, by separating the control mechanism into two layers above and below the load aggregator, MFC can be used below the aggregator to modulate flexible building loads in response to pricing signals with guaranteed performance. This allows the burden of identifying an accurate model of the system to be shifted to the above-aggregator layer, where fluctuations in individual building usage have less impact on predicted building system behavior. Game theory concepts can then be used to determine pricing curves and control signals among regional aggregators. Managing this control in a game-theoretic approach will allow us to build in financial incentives that increase customer engagement. Additionally, the usage of MFC necessitates less burdensome computational and communication requirements, thus, it is easily deployable on small, embedded devices. In a broader sense, developing a strategy capable of effectively incorporating residential and small commercial buildings will allow greater throughput of existing and emerging grid services in addition to future transactive energy grid management methods. Using MFC within a hierarchical control architecture will allow the shifting of existing forecasting challenges to an aggregate level, where dynamics are slower and more predictable. This will enable a smooth interface between the grid services requests of utilities and the reliable control required by participating buildings. MFC, which supports distributed control architecture, permits a scalable solution that can be deployed to neighborhood-size systems as well as individual buildings. This project focuses on three objectives: (1) developing the mathematical framework, algorithm toolkit, and software toolset of the two-layer transactive control testbed; (2) developing a scalable solution for application over many residential and small-size commercial buildings with sparse distributed communication; and (3) field testing and implementation on hardware of the control strategies developed in the previous two objectives. The research and development activities are focused and designed to be impactful within the relevant 2025 targets timeframe. An open-source control framework for exploiting variability and dispatchability of building loads will be delivered as the outcome of the project. This capability enables greater participation of loads in electricity markets and ancillary services that are both useful for the utility and financially beneficial for building owners.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A Numerical Simulation of Transport Phenomena During the Horizontal Single Belt Casting Process Using an Inclined Feeding System

Horizontal single belt casting (HSBC) has great potential to replace current conventional continuous casting (CCC) processes for sheet metal production, by directly casting 3 to 1 mm sheet for the automobile industry. In the present paper, two-dimensional mathematical models were developed to study transport phenomena, for the case of an inclined wall feeding system for a liquid aluminum wrought alloy (AA6111). Based on the commercial software ANSYS FLUENT 14.5 and user-defined functions, a two-layer turbulence model was used to examine the fluid flow emanating from a slot nozzle set above a water-cooled, high-speed, steel belt. The Volume of Fluid (VOF) method was used to predict the shape of the melt-air interface. A transformed coordinate system (x′, y′) was established in order to analyze the fluid flow on the inclined wall of the feeding system. The total pressure gauge gradient (∂p{sub total}/∂x) was used to describe the behavior of the melt film inside the slot nozzle of the head box. The modeling results show that during the melt film falling process, the total gauge pressure varies within the slot nozzle, which can decrease the stability of the falling film. The first impingement between the falling film and the inclined refractory wall of the feeding system gives rise to a local oscillation, and this influences the stability of the melt film moving downwards. At the rear meniscus position between the inclined wall and the moving belt, there is a clear vibration of the air-melt interface, together with a recirculation zone. The weak vibration of the air-melt interface could be induced by the periodic variation of the melt-air interface. Moreover, the formation of tiny air pockets is predicted. Finally, on the inclined wall of the feeding system, a suitable length of the transition area is needed to avoid over-acceleration of the melt film due to the force of gravity.

36 MATERIALS SCIENCE↗

Development of nuclear data processing code FRENDY version 2

Nuclear data processing is an important interface between an evaluated nuclear data library and neutronics calculation codes. JAEA has been developed the new nuclear data processing code FRENDY from 2013. FRENDY version 1 generates the ACE files used for the continuous-energy Monte Carlo codes including PHITS, Solomon, Serpent,and MCNP and it was released as the open-source software under the 2-clause BSD license in 2019.After we released FRENDY version 1, many functions, e.g., the multi-group neutron cross-section library generation, the statistical uncertainty quantification of the probability tables for unresolved resonance cross-section, the 'perturbation' of the ACE file for uncertainty quantification, and the modification of the ENDF-6 formatted nuclear data file, have been developed. We released FRENDY version 2 including these functions. The present paper gives an overview of FRENDY and presents features of new functions implemented in FRENDY version 2. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Open Source Visualization and Analysis Platform for 3D Reconstructions of Materials by Transmission Electron Microscopy

Three-dimensional characterization of materials at the nano- and meso-scale has become possible with transmission and scanning transmission electron microscopes (S/TEM). Its importance has extended to a wide class of nanomaterials such as hydrogen fuel cells, solar cells, industrial catalysts, new battery materials and semiconductor devices, as well as spanning high-tech industry, universities, and national labs. While capable instrumentation is abundant, this rapidly expanding demand for high-resolution tomography is bottlenecked by software that is instead tailored for lower-dose, biological applications and not optimized for higher-resolution materials applications. Existing tomography fails to utilize the chemical information provided by S/TEM spectrometers. To address this problem, this project delivered a scalable, fully functional, freely-distributable, open Source materials tomography package with a modern user interface that enables automated acquisition, alignment, and real-time reconstruction of raw tomography data, and provides advanced segmentation, three-dimensional chemical visualization and analysis optimized for materials applications. It has established an extendable framework capable of automation for high-throughput for the tomography of materials from data acquisition to visualization. Phase I and II delivered a full-featured, cross-platform, clean and integrated application for S/TEM materials tomography. It can read projection data from the microscope, with graphical tools for alignment of data, tomographic reconstruction, segmentation, and visualization of the reconstructed 3D volume. The entire pipeline can be saved to an XML state file, enabling fully reproducible data processing and analysis with a full Python environment for the development of custom algorithms, processing, and analysis requirements. Phase IIB extended the application to provide real-time tomographic reconstruction, "live updates" as data is processed, analysis of big data, and multi-channel tomography. Here, quantitative assessment of nanomaterials can occur as data is being recorded on a 3D visualization platform that accommodates additional information from multiple channels. We provide unmatched high-throughput tomography, where the complete tomographic pipeline from measurement to 3D visualization can occur rapidly. The project was extended to offer capabilities for micro-CT, X-ray, neutron, focused ion beam, atomic electron tomography and atom probe tomography. With over 600 transmission electron microscopes worldwide and approximately 50 coming online each year, the demand and impact of an open-source tomography tool is large. Significant opportunities exist in high-tech industry, universities, and national labs to enable or enhance three-dimensional imaging at the nanoscale and bring automated high-throughput approaches that will accelerate progress in materials characterization and metrology. The project supports a service based business model by enabling lab-specific acquisition and processing customization and integration-support and development that will be provided into Phase III and beyond.

36 MATERIALS SCIENCE↗

Software Defined Architectures for Portability and Performance

The Software Defined Architectures for Portability and Performance (SODAPOP) project developed a co-design framework to partition and map converged applications on specialized heterogeneous architectures. We started from key domain applications that combine scientific simulation with data analytics and machine learning as drivers to integrate our framework. The framework includes high-level compilers that interfaces with high-level programming frameworks, domain-specific optimization passes, and hardware-oriented optimizations. The framework leverages hardware generators to enable specialization and facilitate exploration of custom system designs.

97 MATHEMATICS AND COMPUTING↗

Towards Generic Parallel Programming in Computer Science Education with Kokkos

Parallel patterns, views, and spaces are promising abstractions to capture the programmer's intent as well as the contextual information that can be used by an underlying runtime to efficiently map software to parallel hardware. These abstractions can be valuable in cases where an algorithm must accommodate requirements of code and performance portability across hardware architectures and vendor programming models. Kokkos is a parallel programming model for host- and accelerator architectures that relies on these abstractions and targets these requirements. It consists of a pure C++ interface, a specification, and a programming library. The programming library exposes patterns and types and maps them to an underlying abstract machine model. The abstract machine model offers a generic view of parallel hardware. While Kokkos is gaining popularity in large-scale HPC applications at some DOE laboratories, we believe that the implemented concepts are of interest to a broader audience including academia as they may contribute to a generic, vendor, and architecture-independent education of parallel programming. In this work, we give an insight into the design considerations of this programming model and list important abstractions. Further, we document best practices obtained from giving virtual classes on Kokkos and give pointers to resources that the reader may consider valuable for a lecture on generic parallel programming for students with preexisting knowledge on this matter.

Ciesko, Jan↗