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DOE OSTI2023

Efficient computational design of two-dimensional van der Waals heterostructures: Band alignment, lattice mismatch, and machine learning

Here, we develop a computational database, website applications (web-apps), and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D) heterostructures. Using density functional theory (DFT) based lattice parameters and electronic band energies for 674 nonmetallic exfoliable 2D materials, we generate 226 779 possible bilayer heterostructures. We classify these heterostructures into type-I, -II, and -III systems according to Anderson’s rule, which is based on the relative band alignments of the noninteracting monolayers. We find that type II is the most common and type III the least common heterostructure type. We subsequently analyze the chemical trends for each heterostructure type in terms of the Periodic Table of constituent elements. The band alignment data can also be used for identifying photocatalysts and high-work-function 2D metals for contacts. We validate our results by comparing them to experimental data as well as hybrid-functional predictions. Additionally, we carry out DFT calculations of a few selected systems (MoS 2 /WSe 2 , MoS 2 /h-BN, and MoSe 2 /CrI 3 ), to compare the band-alignment description with the predictions from Anderson’s rule. We develop web-apps to enable users to virtually create combinations of 2D materials and predict their properties. Additionally, we use ML tools to predict band-alignment information for 2D materials. The web-apps, tools, and associated data will be distributed through the JARVIS-HETEROSTRUCTURE website. Our analysis, results, and the developed web-apps can be applied to the screening and design applications, such as finding alternative photocatalysts, photodetectors, and high-work-function (WF) 2D-metal contacts.

2-dimensional systems↗

NASA NTRS2002

Novel Advancements in Internet-Based Real Time Data Technologies

AZ Technology has been working with MSFC Ground Systems Department to find ways to make it easier for remote experimenters (RPI's) to monitor their International Space Station (ISS) payloads in real-time from anywhere using standard/familiar devices. AZ Technology was awarded an SBIR Phase I grant to research the technologies behind and advancements of distributing live ISS data across the Internet. That research resulted in a product called "EZStream" which is in use on several ISS-related projects. Although the initial implementation is geared toward ISS, the architecture and lessons learned are applicable to other space-related programs. This paper presents the high-level architecture and components that make up EZStream. A combination of commercial-off-the-shelf (COTS) and custom components were used and their interaction will be discussed. The server is powered by Apache's Jakarta-Tomcat web server/servlet engine. User accounts are maintained in a My SQL database. Both Tomcat and MySQL are Open Source products. When used for ISS, EZStream pulls the live data directly from NASA's Telescience Resource Kit (TReK) API. TReK parses the ISS data stream into individual measurement parameters and performs on-the- fly engineering unit conversion and range checking before passing the data to EZStream for distribution. TReK is provided by NASA at no charge to ISS experimenters. By using a combination of well established Open Source, NASA-supplied. and AZ Technology-developed components, operations using EZStream are robust and economical. Security over the Internet is a major concern on most space programs. This paper describes how EZStream provides for secure connection to and transmission of space- related data over the public Internet. Display pages that show sensitive data can be placed under access control by EZStream. Users are required to login before being allowed to pull up those web pages. To enhance security, the EZStream client/server data transmissions can be encrypted to preclude interception. EZStream was developed to make use of a host of standard platforms and protocols. Each are discussed in detail in this paper. The I3ZStream server is written as Java Servlets. This allows different platforms (i.e. Windows, Unix, Linux . Mac) to host the server portion. The EZStream client component is written in two different flavors: JavaBean and ActiveX. The JavaBean component is used to develop Java Applet displays. The ActiveX component is used for developing ActiveX-based displays. Remote user devices will be covered including web browsers on PC#s and scaled-down displays for PDA's and smart cell phones. As mentioned. the interaction between EZStream (web/data server) and TReK (data source) will be covered as related to ISS. EZStream is being enhanced to receive and parse binary data stream directly. This makes EZStream beneficial to both the ISS International Partners and non-NASA applications (i.e. factory floor monitoring). The options for developing client-side display web pages will be addressed along with the development of tools to allow creation of display web pages by non-programmers.

Myers, Gerry↗

NASA NTRS2001

Lessons Learned from Real-Time, Event-Based Internet Science Communications

For the last several years the Science Directorate at Marshall Space Flight Center has carried out a diverse program of Internet-based science communication. The Directorate's Science Roundtable includes active researchers, NASA public relations, educators, and administrators. The Science@NASA award-winning family of Web sites features science, mathematics, and space news. The program includes extended stories about NASA science, a curriculum resource for teachers tied to national education standards, on-line activities for students, and webcasts of real-time events. The focus of sharing science activities in real-time has been to involve and excite students and the public about science. Events have involved meteor showers, solar eclipses, natural very low frequency radio emissions, and amateur balloon flights. In some cases, broadcasts accommodate active feedback and questions from Internet participants. Through these projects a pattern has emerged in the level of interest or popularity with the public. The pattern differentiates projects that include science from those that do not, All real-time, event-based Internet activities have captured public interest at a level not achieved through science stories or educator resource material exclusively. The worst event-based activity attracted more interest than the best written science story. One truly rewarding lesson learned through these projects is that the public recognizes the importance and excitement of being part of scientific discovery. Flying a camera to 100,000 feet altitude isn't as interesting to the public as searching for viable life-forms at these oxygen-poor altitudes. The details of these real-time, event-based projects and lessons learned will be discussed.

Phillips, T.↗

DOE OSTI2020

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↗

DOE OSTI2022

BioTransformer 3.0 – A Web Server for Accurately Predicting Metabolic Transformation Products

BioTransformer 3.0 is a freely available web server that supports accurate, rapid and comprehensive in silico metabolism prediction. It combines machine learning approaches with a rule-based system to predict small-molecule metabolism in human tissues, the human gut as well as the external environment (soil and water microbiota). Simply stated, BioTransformer takes a molecular structure as input (SMILES or SDF) and outputs an interactively viewable/sortable table of the predicted metabolites or transformation products (SMILES, PNG images) along with the enzymes that are predicted to be responsible for those reactions and richly annotated downloadable files (CSV and JSON). The entire process typically takes a few seconds. Previous versions of BioTransformer focused exclusively on predicting the metabolism of xenobiotics (such as plant natural products, drugs, cosmetics and other synthetic compounds) using a limited number of pre-defined steps and somewhat limited rule-based methods. BioTransformer 3.0, uses much more sophisticated methods and incorporates new databases, new constraints and new prediction modules to not only more accurately predict the metabolic transformation products of exogenous xenobiotics but also the transformation products of endogenous metabolites, such as amino acids, peptides, carbohydrates, organic acids, and lipids. BioTransformer 3.0 can also support customized sequential combinations of these transformations along with multiple iterations to simulate multi-step human and/or environmental biotransformation events. Performance tests indicate that BioTransformer 3.0 is 40-50% more accurate, much less prone to combinatorial “explosions” and far more comprehensive in terms of metabolite coverage/capabilities than previous versions of BioTransformer.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1997

Building an Integrated Environment for Multimedia

Multimedia courseware on the solar system and earth science suitable for use in elementary, middle, and high schools was developed under this grant. The courseware runs on Silicon Graphics, Incorporated (SGI) workstations and personal computers (PCs). There is also a version of the courseware accessible via the World Wide Web. Accompanying multimedia database systems were also developed to enhance the multimedia courseware. The database systems accompanying the PC software are based on the relational model, while the database systems accompanying the SGI software are based on the object-oriented model.

Source record↗

NASA NTRS2002

Comparisons of Satellite Retrieval of Aerosol Properties from SeaWiFS and TOMS to the AERONET Measurements during ACE-Asia

The primary goal of the ACE (Aerosol Characterization Experiment)-Asia mission is to increase our understanding of how atmospheric aerosol particles over the Asian-Pacific region affect the Earth climate system. In support of the day-to-day flight planning of ACE-Asia, we built a near real-time system to provide satellite data from the polar-orbiting instruments Earth Probe TOMS (Total Ozone Mapping Spectrometer) (in the form of absorbing aerosol index) and SeaWiFS (Sea-Viewing Wide Field-of-View Sensor) (in the form of aerosol optical thickness and Angstrom exponent). The results were available via web access. These satellite data provide a 'big picture' of aerosol distribution in the region, which is complementary to the ground based measurements. In this paper, we will briefly discuss the algorithms used to generate these data. The retrieved aerosol optical thickness and Angstrom exponent from SeaWiFS will be compared with those obtained from various AERONET (Aerosol Robotic Network) sites over the Asian-Pacific region. The TOMS aerosol index will also be compared with AERONET aerosol optical thickness over different aerosol conditions. Finally, we will discuss the climate implication of our studies using the combined satellite and AERONET observations.

Hsu, Christina N.↗

NASA NTRS2015

The Open Data Repository's Data Publisher

We have quickly gathered a diverse set of databases that have significant activity. Researchers are using them on a daily basis from collection through all phases of research. Focus on: (1) Linked data and semantic web integration are fundamental to our long term plans. (2) Citation system is critical before our first full release. Snapshot-based citation generation for data sets or objects. As we expand our feature set, expect the system will: (1) Provide a very high level of provenance for any data housed in the software. (2) Make data management beneficial to the researcher throughout the research process. (3) Create living archives that allow citable snapshots of data and summaries of the changes since the snapshot was created.

Stone, N.↗

NASA NTRS2014

Mapping Urban Expansion Across North America Using Multi-Temporal Landsat and Nighttime Lights Data

Urban expansion and the associated changes in land cover have important climatic, hydrologic, biophysical and ecologic and socio-economic impacts on the environment. Yet, despite todays abundance of remote sensing data, an automated characterization of large-scale historical changes in urban spatial extent remains a challenge due to the inherent complexity and variability of the urban environment, the lack of a spectral signature unique to urban land cover, and the absence of an unambiguous definition of what is urban versus non-urban.Here we present a consistent, robust, scalable, physically- based methodology for characterization of urban expansion using Landsat observations. We use atmospherically corrected Landsat Global Land Survey time series, Web-enabled Landsat data time series, DMSP-OLS and NPP-VIIRS nighttime lights, for mapping the built-up and vegetated components of urban settlements at 30m resolution through multi- temporal standardized spectral mixture analysis. The methodology is tested and validated over the North American continent where it provides a first quantification of urban expansion and vegetation abundance changes from 1990 to 2010.

Milesi, Cristina↗

DOE OSTI2026

Discovery of correlated electron molecular orbital materials using graph representations

Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions yet have historically been discovered sporadically and generally been treated as isolated case studies. Here we establish CEMO materials as a systematically discoverable class and introduce a graph-based framework to identify, classify, and organize transition-metal cluster motifs in inorganic solids. Starting from crystal structures in the Materials Project, we construct transition metal connectivity graphs, extract cluster motifs using a bond-cutting algorithm, and determine cluster point groups, effective cluster sublattice dimensionality, and translational symmetry. Applying this approach in a high-throughput screen of 34,548 compounds yields 5,306 cluster-containing materials, including 2,627 stable or metastable compounds with isolated clusters and 984 materials featuring mixed-metal clusters. The resulting dataset reveals symmetry and element dependent trends in cluster formation. By integrating cluster classification with flat band lattice topology and battery-relevant information, we provide further relevant information to multiple scientific communities. The accompanying open dataset, Cluster Finder software, and interactive web platform enable systematic exploration of cluster driven electronic phenomena and establish a general pathway for discovering correlated quantum materials and functional materials with cluster-based or extended metal-metal bonding in inorganic solids.

Akhond, Md. Rajbanul [Department of Chemistry, 800↗

NASA NTRS2006

The Virtual Space Physics Observatory: Quick Access to Data and Tools

The Virtual Space Physics Observatory (VSPO; see http://vspo.gsfc.nasa.gov) has grown to provide a way to find and access about 375 data products and services from over 100 spacecraft/observatories in space and solar physics. The datasets are mainly chosen to be the most requested, and include most of the publicly available data products from operating NASA Heliophysics spacecraft as well as from solar observatories measuring across the frequency spectrum. Service links include a "quick orbits" page that uses SSCWeb Web Services to provide a rapid answer to questions such as "What spacecraft were in orbit in July 1992?" and "Where were Geotail, Cluster, and Polar on 2 June 2001?" These queries are linked back to the data search page. The VSPO interface provides many ways of looking for data based on terms used in a registry of resources using the SPASE Data Model that will be the standard for Heliophysics Virtual Observatories. VSPO itself is accessible via an API that allows other applications to use it as a Web Service; this has been implemented in one instance using the ViSBARD visualization program. The VSPO will become part of the Space Physics Data Facility, and will continue to expand its access to data. A challenge for all VOs will be to provide uniform access to data at the variable level, and we will be addressing this question in a number of ways.

Cornwell, Carl↗

DOE OSTI2021

Comparative Performance of Low Global Warming Potential (GWP) Refrigerants as Replacement for R-410A in a Regular 2-Speed Heat Pump for Sustainable Cooling

Heat pumps are currently being developed to reduce the energy footprint for residential and commercial building space conditioning and water heating loads in cold climates. To mitigate the nocuous impact of greenhouse gas emissions on the environment, and to create a carbon-neutral building stock, alternate lower-GWP refrigerants must also replace the predominant use of R-410A, without re-engineering the mechanical hardware. In this paper, we analyze the performance of lower-GWP alternative refrigerants (R-32, R-452B, R-454B, and R-466A) relative to the conventional R-410A and draw conclusions on the relative performances to meet cooling loads. The simulations are accomplished using the heat pump design model, a well-known, public-domain design tool with a free web interface and downloadable desktop version to support public use and the HVAC R&D community. The contributions contain detailed, hardware-based heat exchanger and system analyses to provide a comprehensive assessment. The results of the simulation are scrutinized from the first (capacity and energy efficiency) and second laws (exergy analysis) to identify sources of systemic inefficiency, the root cause of lost work. This rigorous approach provides an exhaustive analysis of alternate lower-GWP refrigerants to replace R-410A using the same hardware. The results have practical value in engineering heat pumps in an economy that is compelled to alter by the consequences and uncertainties of climate change, to reduce its anthropogenic carbon footprint.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1999

Interstellar Initiative Web Page Design

This summer at NASA/MSFC, I have contributed to two projects: Interstellar Initiative Web Page Design and Lenz's Law Relative Motion Demonstration. In the Web Design Project, I worked on an Outline. The Web Design Outline was developed to provide a foundation for a Hierarchy Tree Structure. The Outline would help design a Website information base for future and near-term missions. The Website would give in-depth information on Propulsion Systems and Interstellar Travel. The Lenz's Law Relative Motion Demonstrator is discussed in this volume by Russell Lee.

Mehta, Alkesh↗

NASA NTRS2004

Multi-Sensor Distributive On-Line Processing, Visualization, and Analysis Infrastructure for an Agricultural Information System at the NASA Goddard Earth Sciences DAAC

The Goddard Space Flight Center Earth Sciences Data and Information Services Center (GES DISC) Distributed Active Center (DAAC) is developing an Agricultural Information System (AIS), evolved from an existing TRMM On-line Visualization and Analysis System precipitation and other satellite data products and services. AIS outputs will be ,integrated into existing operational decision support system for global crop monitoring, such as that of the U.N. World Food Program. The ability to use the raw data stored in the GES DAAC archives is highly dependent on having a detailed understanding of the data's internal structure and physical implementation. To gain this understanding is a time-consuming process and not a productive investment of the user's time. This is an especially difficult challenge when users need to deal with multi-sensor data that usually are of different structures and resolutions. The AIS has taken a major step towards meeting this challenge by incorporating an underlying infrastructure, called the GES-DISC Interactive Online Visualization and Analysis Infrastructure or "Giovanni," that integrates various components to support web interfaces that ,allow users to perform interactive analysis on-line without downloading any data. Several instances of the Giovanni-based interface have been or are being created to serve users of TRMM precipitation, MODIS aerosol, and SeaWiFS ocean color data, as well as agricultural applications users. Giovanni-based interfaces are simple to use but powerful. The user selects geophysical ,parameters, area of interest, and time period; and the system generates an output ,on screen in a matter of seconds.

Teng, William↗

NASA NTRS2012

Mars Relay Lander and Orbiter Overflight Profile Estimation

This software allows science and mission operations to view graphs of geometric overflights of satellites and landers within the Mars (or other planetary) networks. It improves on the MaROS Web interface within any modern Web browser, in that it adds new capabilities to the MaROS suite. The profile for an overflight is an important element for selecting communication/ overflight opportunities between the landers and orbiters within the Mars network. Unfortunately, determining these estimates is very computationally expensive and difficult to compute by hand. This software allows the user to select different overflights (via the existing MaROS Web interface) and specify the smoothness of the estimation. Estimates for the geometric relationship between a lander and an orbiter are determined based upon the orbital conditions of the orbiter at the moment the orbiter rises above the horizon from the perspective of the lander. It utilizes 2-body orbital equations to propagate the trajectory through the duration of the view period, and returns profiles that represent the range between the two vehicles, and the elevation and azimuth angles of the orbiter as measured from the lander s position. The algorithms assume a 2-body relationship with an ideal, spherical planetary body, so therefore can see errors less than 2% at polar landing sites on Mars. These algorithms are being implemented to provide rough estimates rapidly for the geometry of a geometric view period where more complete data is unavailable, such as for planning purposes. While other software for this task exists, each at the time of this reporting has been contained within a much more complicated package. This tool allows science and mission operations to view the estimates with a few clicks of the mouse.

Wallick, Michael N.↗

NASA NTRS2025

ACROSS: Enabling Time Domain and Multi-Messenger Astrophysics

The U.S. Astro2020 Decadal Survey recommended an investment in Time Domain and Multi-Messenger Astrophysics (TDAMM) as the top-priority sustaining activity in space for the coming decade. One aspect of NASA’s response to this rec-ommendation is a pilot project, the Astrophysics Cross-Observatory Science Support (ACROSS) Initiative, designed to provide support to both missions and observers as they pursue TDAMM science. In this talk, we present our observations of needs in the community and initial plans for ACROSS activities, including services to facilitate and improve cross-mission follow-up planning and execution; a multi-messenger web portal with links to existing mission resources, community tools, and information tar-geted for TDAMM General Observers; development of "Smart Target of Opportunity submission page" proof-of-concepts; and ongoing development of a potential TDAMM general observing competitive grant solicitation. While the initial focus has been to en-hance coordination between NASA missions, we are eager to work with ground-based and international partners as well. We invite discussion with both missions and ob-servers to better understand their needs and concerns as ACROSS progresses. Here we present our efforts on the web-portal and API, along with our development to support NASA’s BurstCube mission.

T B Humensky↗

NASA NTRS2002

Issues in Informal Education: Event-Based Science Communication Involving Planetaria and the Internet

For the past four years the Science Directorate at Marshall Space Flight Center has carried out a diverse program of science communication through the web resources on the Internet. The program includes extended stories about NAS.4 science, a curriculum resource for teachers tied to national education standards, on-line activities for students, and webcasts of real-time events. Events have involved meteor showers, solar eclipses, natural very low frequency radio emissions, and amateur balloon flights. In some cases broadcasts accommodate active feedback and questions from Internet participants. We give here, examples of events, problems, and lessons learned from these activities.

Adams, M.↗

DOE OSTI2021

ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning

Inputting molecules into chemistry software, such as quantum chemistry packages, currently requires domain expertise, expensive software and/or cumbersome procedures. Leveraging recent breakthroughs in machine learning, we develop ChemPix: an offline, hand-drawn hydrocarbon structure recognition tool designed to remove these barriers. A neural image captioning approach consisting of a convolutional neural network (CNN) encoder and a long short-term memory (LSTM) decoder learned a mapping from photographs of hand-drawn hydrocarbon structures to machine-readable SMILES representations. We generated a large auxiliary training dataset, based on RDKit molecular images, by combining image augmentation, image degradation and background addition. Additionally, a small dataset of ~600 hand-drawn hydrocarbon chemical structures was crowd-sourced using a phone web application. These datasets were used to train the image-to-SMILES neural network with the goal of maximizing the hand-drawn hydrocarbon recognition accuracy. By forming a committee of the trained neural networks where each network casts one vote for the predicted molecule, we achieved a nearly 10 percentage point improvement of the molecule recognition accuracy and were able to assign a confidence value for the prediction based on the number of agreeing votes. The ensemble model achieved an accuracy of 76% on hand-drawn hydrocarbons, increasing to 86% if the top 3 predictions were considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗