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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 271 records · Page 15

Power Supplies on a Chip (PSOC)

All electric devices are built to operate with a certain type and amount of electrical energy, but this is often not the same type or amount of electrical energy that comes out of the outlet in your wall. Power converters modify electrical energy from the outlet to a useable current, voltage, and frequency for an electronic device. Power stations also use power converters on a larger scale to modify electrical energy so it can be efficiently transmitted. Today’s power converters are inefficient because they are based on decades-old technologies and rely on expensive, bulky, and failure-prone components. Within the next 20 years, 80% of the electricity used in the U.S. will flow through these devices, so there is a critical need to improve their power density and efficiency. The Center for Power Electronics Systems (CPES) at Virginia Tech is finding ways to save real estate on a computer’s motherboard that could be used for other critical functions. Every computer processor today contains a voltage regulator that automatically maintains a constant level of electricity entering the device. The current voltage regulator solution is embedded in the mother board employing discrete components, thus occupying a significant portion of the valuable motherboard space. In this project CPES successfully developed a voltage regulator that uses semiconductors made of gallium nitride and high-frequency soft magnetic material. These materials are integrated on a small, three-dimensional (3D) chip that can handle same amount power of traditional voltage regulators with 1/10 of its size and with improved efficiency. The proposed power supplies on a chip (PSOC) frees up to 90% of the motherboard space occupied by current voltage regulators. With the ever increasing demand of size/weight reduction and functionality improvement of all forms of portable battery operated electronics equipment and the trend of increasing use of cloud computing, the proposed PSOC will have profound impact in future generations of IT equipment.

42 ENGINEERING↗

Automatic variable selection in ecological niche modeling: A case study using Cassin’s Sparrow (Peucaea cassinii)

MERRA/Max provides a feature selection approach to dimensionality reduction that enables direct use of global climate model outputs in ecological niche modeling. The system accomplishes this reduction through a Monte Carlo optimization in which many independent MaxEnt runs, operating on a species occurrence file and a small set of randomly selected variables in a large collection of variables, converge on an estimate of the top contributing predictors in the larger collection. These top predictors can be viewed as potential candidates in the variable selection step of the ecological niche modeling process. MERRA/Max’s Monte Carlo algorithm operates on files stored in the underlying filesystem, making it scalable to large data sets. Its software components can run as parallel processes in a high-performance cloud computing environment to yield near real-time performance. In tests using Cassin’s Sparrow (Peucaea cassinii) as the target species, MERRA/Max selected a set of predictors from Worldclim’s Bioclim collection of 19 environmental variables that have been shown to be important determinants of the species’ bioclimatic niche. It also selected biologically and ecologically plausible predictors from a more diverse set of 86 environmental variables derived from NASA’s Modern-Era Retrospective Analysis for Research and Applications Version 2 (MERRA-2) reanalysis, an output product of the Goddard Earth Observing System Version 5 (GEOS-5) modeling system. We believe these results point to a technological approach that could expand the use global climate model outputs in ecological niche modeling, foster exploratory experimentation with otherwise difficult-to-use climate data sets, streamline the modeling process, and, eventually, enable automated bioclimatic modeling as a practical, readily accessible, low-cost, commercial cloud service.

John L. Schnase↗

Intermolecular Network Theory:A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions

Graph theory applications within the physical sciences have a long history. However, it has never moved to the forefront of analytical techniques employed by the computational chemistry community. Though much of the earliest work leveraged percolation theory as a backdrop for understanding critical phenomena and phase transitions within statistical mechanical simulations, modern data science has much to contribute. Here in this paper, we focus on the realm of intermolecular networks, where vertices represent molecules or particles, and an edge represents an intermolecular or interparticle interaction. These interactions are widely understood to dictate many of the physical properties of soft matter, and for liquids in particular, understanding this network is essential. Consider the sheer volume of ~70 years of literature associated with the hydrogen bond network of water, a topic that remains an active area of research even today. The aim of this work is twofold: first, to put into context prior algorithms and analyses that employed “connectedness theory” or lattice-based models to understand the intermolecular networks of chemical systems; and second to discuss a more general strategy for analyzing the multiscale structural and dynamic properties of chemical systems—intermolecular network theory. This approach encompasses foundational methods such as percolation theory, but also utilizes contemporary graph theoretical analyses that have evolved alongside the development of the World Wide Web, cloud computing, and big data. It is the realm of intermolecular network theory to determine the relationships between the essential physics of a system and the topological properties of the network and to derive new techniques in graph theory that can be related to the underlying physico-chemical or reactive properties of a system. Examples are used throughout this chapter that demonstrate applications to a wide variety of complex chemical systems, including ion association within electrolytes, mass transport and the properties of liquid–liquid phase boundaries, and multicomponent solutions.

Complex networks↗

FACE-IT. A Science Gateway for Food Security Research

Progress in sustainability science is hindered by challenges in creating and managing complex data acquisition, processing, simulation, post-processing, and intercomparison pipelines. To address these challenges, we developed the Framework to Advance Climate, Economic, and Impact Investigations with Information Technology (FACE-IT) for crop and climate impact assessments. This integrated data processing and simulation framework enables data ingest from geospatial archives; data regridding, aggregation, and other processing prior to simulation; large-scale climate impact simulations with agricultural and other models, leveraging high-performance and cloud computing; and post-processing to produce aggregated yields and ensemble variables needed for statistics, for model intercomparison, and to connect biophysical models to global and regional economic models. FACE-IT leverages the capabilities of the Globus Galaxies platform to enable the capture of workflows and outputs in well-defined, reusable, and comparable forms. We describe FACE-IT and applications within the Agricultural Model Intercomparison and Improvement Project and the Center for Robust Decision-making on Climate and Energy Policy.

97 MATHEMATICS AND COMPUTING↗

Measuring success for a future vision: Defining impact in science gateways/virtual research environments

Scholars worldwide leverage science gateways/virtual research environments (VREs) for a wide variety of research and education endeavors spanning diverse scientific fields. Evaluating the value of a given science gateway/VRE to its constituent community is critical in obtaining the financial and human resources necessary to sustain operations and increase adoption in the user community. In this article, we feature a variety of exemplar science gateways/VREs and detail how they define impact in terms of, for example, their purpose, operation principles, and size of user base. Further, the exemplars recognize that their science gateways/VREs will continuously evolve with technological advancements and standards in cloud computing platforms, web service architectures, data management tools and cybersecurity. We also present a number of technology advances that could be incorporated in next-generation science gateways/VREs to enhance their scope and scale of their operations for greater success/impact. The exemplars are selected from owners of science gateways in the Science Gateways Community Institute (SGCI) clientele in the United States, and from the owners of VREs in the International Virtual Research Environment Interest Group (VRE-IG) of the Research Data Alliance. Thus, community-driven best practices and technology advances are compiled from diverse expert groups with an international perspective to envisage futuristic science gateway/VRE innovations.

97 MATHEMATICS AND COMPUTING↗

Evaluating integration and performance of containerized climate applications on a Hewlett Packard Enterprise Cray system

Containers have taken over large swaths of cloud computing as the most convenient way of packaging and deploying applications. The features that containers offer for packaging and deploying applications translate to high performance computing (HPC) as well. At The National Oceanic and Atmospheric Administration, containers provide an easy way to build and distribute complex HPC applications, allowing faster collaboration, portability, and experiment computer environment reproducibility amongst the scientific community. The challenge arises when applications rely on message passing interface (MPI). This necessitates investigation into how to properly run these applications with their own unique requirements and produce performance on par with native runs. We investigate the MPI performance for benchmarks and containerized climate models for various containers covering selection of compiler and MPI library combinations from the Cray provided programming environments on the Cray XC supercomputer GAEA. Performance from the benchmarks and the climate models shows that for the most part containerized applications perform on par with the natively built applications when the system optimized Cray MPICH libraries are bound into the container, and the hybrid model containers have poor performance in comparison. We also describe several challenges and our solutions in running these containers, particularly challenges with heterogeneous jobs for the containerized model runs.

Abraham, Subil↗

MatRIS: Addressing the Challenges for Portability and Heterogeneity Using Tasking for Matrix Decomposition (Cholesky)

The ubiquitous in-node heterogeneity of HPC and cloud computing platforms makes software portability and performance optimization extremely challenging. Described here, the MatRIS multilevel math library abstraction framework employs tasking to alleviate these difficulties. MatRIS includes the IRIS task-based runtime on the bottom level and exposes different layers of abstraction to render algorithms architecturally agnostic. MatRIS ensures the decomposition and creation of tasks that represent the necessary encapsulation of the optimized kernels from both vendor and open-source math libraries. Once built, MatRIS can select different combinations of accelerators at runtime, making it portable even on diverse heterogeneous architectures. By leveraging the IRIS runtime’s features for managing heterogeneity, MatRIS deploys algorithms that remove the need to specify orchestration and data transfer. This study describes how the serial task abstraction of a tiled Cholesky factorization is made portable and scalable in the case of multi-device and multi-vendor heterogeneity on a node with NVIDIA and AMD GPUs by using MatRIS. First, we demonstrate that Cholesky in MatRIS provides multi-GPU scalability that offers competitive performance versus cuSolverMG. Then, we present the challenges and opportunities for heterogeneous execution.

Monil, M. A. H.↗

Discrete game-theoretic analysis of defense in correlated cyber-physical systems

A cyber-physical system (CPS) is composed of a discrete number of cyber and physical components and subject to internal failures and external disruptions. The functionality of CPS therefore is determined not only by cyber and physical components but the adversary’s attacker strategy. We characterize the effect of cyber-physical interdependency on the CPS survival probability using a product-form function with cyber and physical exponential correlation coefficients. We model simultaneous and sequential discrete games between the provider and attacker on a CPS infrastructure to analyze its survivability and reinforcement strategy at Nash equilibrium. Our results show that the cyber and physical correlation coefficients can significantly affect CPS survival probability. In general, the provider’s cyber- (or physical-) reinforcement level increases as the cyber- (or physical-) attack level increases. In each of cyber and physical domains, the reinforcement level first increases then decreases in its own correlation coefficient, probability of successful component attacks, and maximum level of available resources, but decreases in the correlation coefficient of the other domain. We apply this game-theoretic analysis to a cloud computing infrastructure, and show that its residual capacity is relatively high when the attacker has no information about the distribution of servers. Finally, a high level of survival probability does not necessarily lead to high utility.

97 MATHEMATICS AND COMPUTING↗

Land cover change-induced decline in terrestrial gross primary production over the conterminous United States from 2001 to 2016

As one of the most dynamic aspects of global environmental change, land cover change (LCC) has a profound impact on terrestrial carbon sequestration. However, LCC-induced carbon fluxes are still the most uncertain terms in global and regional carbon budgets. Ecosystem gross primary production (GPP) is the total carbon uptake by vegetation through photosynthesis, serving as a major control on ecosystem function and land carbon balance during and after the modification of the land surface. However, accurately capturing LCC-induced GPP changes requires both high-quality land cover data and controlling for variation driven by other environmental factors such as climate. In this study, we comprehensively examined the effects of LCC on annual GPP trends over the conterminous United States (CONUS) from 2001 to 2016 using the USGS National Land Cover Database, a remote sensing-driven ecosystem model, and the Google Earth Engine cloud computing platform. We designed a series of model experiments to identify LCC effects on GPP by controlling climate effects. During the study period, LCC exerted a strong negative effect on total GPP across the CONUS ([-2.2, -1.8] Tg C yr -2 ), while climate had smaller positive effects ([0.17, 0. 92] Tg C yr -2 ). The LCC-induced reduction of GPP was mainly caused by net forest loss ([-1.98, -1.39] Tg C yr -2 ) and urban expansion ([-2.03, -1.92] Tg C yr -2 ), but was partially offset by increases in crop area ([+0.66, +0.79] Tg C yr -2 ). Ensemble simulations from TRENDY did not capture the strong negative LCC influences on GPP, likely due to limitations of the adopted land use/cover data. Overall, our study provides a novel perspective on LCC-induced GPP changes, which could help to improve our understanding of ecosystem function changes and constrain the estimation of land carbon balance in the context of anthropogenic activity and climate change.

54 ENVIRONMENTAL SCIENCES↗

A Fine-grained Asynchronous Bulk Synchronous parallelism model for PGAS applications

The Partitioned Global Address Space (PGAS) model is well suited for executing irregular applications on cluster-based systems, due to its efficient support for short, one-sided messages. Separately, the actor model has been gaining popularity as a productive asynchronous message-passing approach for distributed objects in enterprise and cloud computing platforms, typically implemented in languages such as Erlang, Scala or Rust. To the best of our knowledge, there has been no past work on using the actor model to deliver both productivity and scalability to irregular PGAS applications with large number of small messages. In this paper, we introduce a new programming system for PGAS applications, in which point-to-point remote operations can be expressed as fine-grained asynchronous actor messages. In our approach, the programmer does not need to worry about programming complexities related to message aggregation and termination detection. Our approach can be viewed as extending the classical Bulk Synchronous Parallelism model with fine-grained asynchronous communications within a phase or superstep. Here, we believe that our approach offers a desirable point in the productivity-performance space for PGAS applications, with more scalable performance and higher productivity relative to past approaches. Specifically, for seven irregular mini-applications from the Bale Kernels and three graph kernels executed using 2048 cores in the NERSC Cori system, our approach shows geometric mean performance improvements of ≥ 20X relative to standard PGAS versions (UPC and OpenSHMEM) while maintaining comparable productivity to those versions.

97 MATHEMATICS AND COMPUTING↗

Targeting accuracy of single-isocenter intensity-modulated radiosurgery for multiple lesions

To investigate the targeting accuracy of intensity-modulated SRS (IMRS) plans designed to simultaneously treat multiple brain metastases with a single isocenter. A home-made acrylic phantom able to support a film (EBT3) in its coronal plane was used. The phantom was CT scanned and three coplanar small targets (a central and two peripheral) were outlined in the Eclipse system. Peripheral targets were 6 cm apart from the central one. A reference IMRS plan was designed to simultaneously treat the three targets, but only a single isocenter located at the center of the central target was used. After positioning the phantom on the linac using the room lasers, a CBCT scan was acquired and the reference plan were mapped on it, by placing the planned isocenter at the intersection of the landmarks used in the film showing the linac isocenter. The mapped plan was then recalculated and delivered. The film dose distribution was derived using a cloud computing application ( (www.radiochromic.com)) that uses a triple-channel dosimetry algorithm. Comparison of dose distributions using the gamma index (5%/1 mm) were performed over a 5 × 5 cm{sup 2} region centered over each target. 2D shifts required to get the best gamma passing rates on the peripheral target regions were compared with the reported ones for the central target. The experiment was repeated ten times in different sessions. Average 2D shifts required to achieve optimal gamma passing rates (99%, 97%, 99%) were 0.7 mm (SD: 0.3 mm), 0.8 mm (SD: 0.4 mm) and 0.8 mm (SD: 0.3 mm), for the central and the two peripheral targets, respectively. No statistical differences (p > 0.05) were found for targeting accuracy between the central and the two peripheral targets. The study revealed a targeting accuracy within 1 mm for off-isocenter targets within 6 cm of the linac isocenter, when a single-isocenter IMRS plan is designed.

61 RADIATION PROTECTION AND DOSIMETRY↗

A new framework to map fine resolution cropping intensity across the globe: Algorithm, validation, and implication

We report accurate estimation of cropping intensity (CI), an indicator of food production, is well aligned with the ongoing efforts to achieve sustainable development goals (SDGs) under diminishing natural resources. The advancement in satellite remote sensing provides unprecedented opportunities for capturing CI information in a spatially continuous manner. However, challenges remain due to the lack of generalizable algorithms for accurately and efficiently mapping global CI with a fine spatial resolution. In this study, we developed a 30-m planetary-scale CI mapping framework with the reconstructed time series of Normalized Difference Vegetation Index (NDVI) from multiple satellite images. Using a binary crop phenophase profile indicating growing and non-growing periods, we estimated pixel-by-pixel CI by enumerating the total number of valid cropping cycles during the study years. Based on the Google Earth Engine cloud computing platform, we implemented the framework to estimate CI during 2016–2018 in eight geographic regions across continents that are representative of global cropping system diversity. Comparison with PhenoCam network data in four cropland sites suggests that the proposed framework is capable of capturing the seasonal dynamics of cropping practices. Spatially, overall accuracies based on validation samples range from 80.0% to 98.9% across different regions worldwide. Regarding the CI classes, single cropping systems are associated with more robust and less biased estimations than multiple cropping systems. Finally, our CI estimates reveal high agreement with two widely used land surface phenology products, including Vegetation Index and Phenology V004 (VIP4) and Moderate Resolution Imaging Spectroradiometer Land Cover Dynamics (MCD12Q2), meanwhile providing much more spatial details. Due to its robustness, the developed CI framework can be potentially generalized to produce global fine resolution CI products for food security and other applications.

54 ENVIRONMENTAL SCIENCES↗

Analysis of hydrogen infrastructure for the feasibility, economics, and sustainability of a fuel cell powered data center

Data centers used for internet data services, cloud computing, and/or data storage consume vast amounts of electricity and are increasing rapidly in capacity. Consequently, their power consumption has raised concerns about energy sustainability and environmental impacts. Large-scale, on-site renewable energy could help reduce data centers’ carbon footprint; however, wind and solar power alone cannot provide an uninterrupted power supply to computer servers due to their natural variability. Instead, reliable power integration can be achieved by using fuel cells powered by hydrogen from sustainable resources (e.g., wind and solar energy). Establishing a hydrogen infrastructure will be critical for realizing these benefits and establishing fuel cells as a viable power source for data centers. Here, to facilitate the development of novel carbon-free fuel cell data enters, this paper presents renewable power integrated with hydrogen infrastructures in four scenarios to provide reliable hydrogen supply from production to storage. Various paths were analyzed toward a hydrogen supply infrastructure by determining the proper component sizes and calculating the cost of meeting the server load. We used a microgrid modeling software, Hybrid Optimization of Multiple Energy Resources (HOMER), and studied the feasibility of fuel cell powered data centers employing renewable hydrogen. The modeling results show various renewable integration configurations to meet reliable and sustainable power requirement under four scenarios for a carbon-free data center.

08 HYDROGEN↗

Stakeholder analysis for designing an urban air quality data governance ecosystem in smart cities

Cities, the world over, are fuelling economic growth. At the same time, rapid urbanization is a root cause of serious environmental damage. Recent WHO global air pollution guidelines highlight air pollution as a critical environmental threat along with climate change. To address these threats, smart cities and clean air programs are on a rise. In smart cities, data and Information and Communication Technologies (ICT) are major drivers of city transformations. The 4th Industrial Revolution (4IR) technologies such as the Internet of Things (IoT), big data, artificial intelligence (AI), and cloud computing have the potential to accelerate these transformations toward urban resilience. However, the success of smart cities and clean air programs depends on cohesive multi-sector stakeholder contributions. This study conducted interdisciplinary participative stakeholder analysis to understand the data, and sectorial challenges, to outline the technological opportunities to facilitate clean air programs in Indian smart cities. The research highlights gaps due to siloed stakeholder operations, lack of data calibration, non-alignment of smart city and air quality management services, non-availability of health exposure data, and difficulty in translating scientific data into implementable actions. Stakeholders expressed potential ‘fit for the purpose’ use of IoT devices, satellites, smartphones, and mobility data augmented by AI methods in bridging these gaps. In conclusion, the analysis points toward a need to develop an easily accessible and ubiquitous urban data governance ecosystem enabling seamless cross-sector data exchanges to build trusting relationships among the stakeholders across the air quality management value chain.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

mzapy : An Open-Source Python Library Enabling Efficient Extraction and Processing of Ion Mobility Spectrometry-Mass Spectrometry Data in the MZA File Format

We have recently reported MZA, a new and simple mass spectrometry data structure based on the broadly supported HDF5 format and created to facilitate software development. While this format is inherently supportive of application development, the availability of a core library with standard mass spectrometry utilities greatly facilitates fast software development. Here, we present a Python library, mzapy, for efficient extraction and processing of mass spectrometry data in the MZA format. In addition to raw data extraction, mzapy contains supporting utilities enabling tasks including calibration, signal processing, peak finding, and generating plots. Being implemented in pure Python with minimal and largely standardized dependencies makes mzapy uniquely suited to application development in the multi-omics domain. The free and open source mzapy is built with extensibility in mind, and future development will support cloud computing and artificial intelligence/machine learning applications. The software source code is freely available at https://github.com/PNNL-m-q/mzapy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A scalable, open-source implementation of a large-scale mechanistic model for single cell proliferation and death signaling

Mechanistic models of how single cells respond to different perturbations can help integrate disparate big data sets or predict response to varied drug combinations. However, the construction and simulation of such models have proved challenging. Here, we developed a python-based model creation and simulation pipeline that converts a few structured text files into an SBML standard and is high-performance- and cloud-computing ready. We applied this pipeline to our large-scale, mechanistic pan-cancer signaling model (named SPARCED) and demonstrate it by adding an IFNγ pathway submodel. We then investigated whether a putative crosstalk mechanism could be consistent with experimental observations from the LINCS MCF10A Data Cube that IFNγ acts as an anti-proliferative factor. The analyses suggested this observation can be explained by IFNγ-induced SOCS1 sequestering activated EGF receptors. This work forms a foundational recipe for increased mechanistic model-based data integration on a single-cell level, an important building block for clinically-predictive mechanistic models.

60 APPLIED LIFE SCIENCES↗

Editorial: Themed issue on data-intensive water systems management and operation

The water sector increasingly looks at intensified instrumentation, data collection and automation as tools for daily use. Still, a massive opportunity remains to fully embrace emerging methods and technologies, such as artificial intelligence, data analytics, low-cost sensor hardware, and cloud computing. Indeed, sensing and automation technology has already infiltrated many facets of society. As such, the time is ripe to evaluate the role of novel technologies for systems monitoring, diagnostics, and automation of aquatic processes and large-scale water systems. When leveraged, the water sector will do more with less.

54 ENVIRONMENTAL SCIENCES↗