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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

Airborne Lightning Observatory for FEGS and TGFs (ALOFT)

The ALOFT campaign is a unique suborbital campaign to advance the science of highenergy radiation emissions from thunderstorms, validate existing spaceborne lightning mappers and evaluate design concepts for next-generation mappers, and study convection from a suborbital platform. ALOFT is a collaboration between NASA, the University of Bergen, and other institutions that will fly the ER-2 aircraft over tropical thunderstorms around the Gulf of Mexico, Central America, and the Caribbean. The payload will consist of lightning detectors, gamma-ray scintillators, and a mixture of passive and/or active microwave sensors. Supporting the flights will be a diverse groundbased network of lightning instruments spread across the region of interest.

Nikolai Ostgaard↗
DOE OSTI2018

Panel reports session

This section brings together the reports of the 31 panel sessions listed below: - Avoiding the Human Capital Cliff in the DOE (PS22); - Implementing Technically-Based Cleanup; US DOE Balancing Regulatory and Fiscal Complexity (PS24); - United Kingdom - Remediation of Sellafield Legacy Ponds and Silos (PS25); - Aligning Decision-Making to Deliver Timely Results in Large Clean-up Programs (PS38); - Transition to Government Owned-Contractor Operated Site at Canadian Nuclear Laboratories (PS39); - Emerging Middle East Nuclear States' Status and Plans (PS40); - NPP Panel on Waste Management (PS41); - Robotics - International Innovations in Robotic Decommissioning Technology (PS43); - Fukushima Panel (1/2): Japan Fukushima Daiichi Decommissioning Update (PS54); - Fukushima Panel (2/2): Update on the Revitalization of Fukushima and the Surrounding Area (PS55); - US DOE LLW On-Site Disposal: LLW Disposal Facility Federal Review Group Review Process (PS56); - Challenges in DOE HLW Tank Management: Facility Start-up and Waste Disposition (PS57); - Waste Management Planning for Utility Small Modular Reactors (PS58); - US Nuclear Power Plant Waste Management - LLW Disposal Issues (PS59); - DOE-EM Robotics and Emerging Technologies Road-map (4/8) (PS60); - Graduating Students and New Scientists and Engineers - Wants and Needs - Are Companies Even Listening? (PS63); - U.S. Nuclear Robotics: Yesterday, Today, Tomorrow (5/8) (PS74); - US DOE Mixed Waste: Proposals for Dealing with Problematic Waste Streams and Policy Changes (PS76); - Current and Emerging US NRC LLW Regulatory Topics (PS77); - Agency Perspectives (US and International) on the Use of Risk and Dose Assessment Tools (PS80); - Progress on Deep Repository Programs Around the World (PS81); - US DOE Procurement and Contracting Opportunities (PS82); - Collaboration across Borders to Deliver Cleanup and Decommissioning Challenges (PS93a); - DOE Mission Success through Application of Practices and Solutions (PS94); - Challenges in Cask Certification - International Perspectives (PS96); - Robotics: Leveraging Innovations in Science and Technology to Benefit Safety Performance (PS98); - DOE Panel: DOE EM Featured Office - Portsmouth/Paducah Project Office (PS109); - Robotics: Lessons Learned from Industrial Robotics Deployment that can be Applied to the Nuclear Field (PS110a); - Roundtable: DOE Radioactive Management - Energy Facility Contractors Group - Waste Management Working Group (EFCOG WMWG) (PS118); - Thursday Topical Session 'Management of Used Nuclear Fuel: Will the United States Reengage and Align with International Efforts' (PS124); - Remotely Operated Vehicles for Emergency, Disaster, and Operational Upset Response (PS125)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Canadian Nuclear Laboratories Waste Management: Challenges and the Integrated Waste Strategy - 19160

Canadian Nuclear Laboratories (CNL) currently faces various waste management challenges and CNL's Integrated Waste Strategy is adapting to manage them. As Canada's premier nuclear science and technology organization, CNL is a global leader in developing peaceful and innovative applications from nuclear technology through its expertise in the scientific field, including physics, metallurgy, chemistry, biology and engineering. As demands change, CNL is shifting its focus to alpha therapies for cancer treatments and sustainable energy solutions. The next decade will see CNL decommission the sites it manages across Canada, whilst transforming Chalk River Laboratories (CRL) into a new, world-class facility which will have the capability to demonstrate the commercial viability of advanced reactor designs including Small Modular Reactors (SMRs). This is being enabled through an accelerated decommissioning program for all CNL operated sites, while renovating CRL, which includes revitalizing essential site infrastructure, and investment in new, world-class science facilities in a modern campus environment. With decommissioning and revitalization occurring simultaneously, the long-term strategy and vision for CNL presents some unique challenges to waste management. Therefore, integrated, collaborative and coordinated waste management is a vital component to ensuring a successful future. The Integrated Waste Strategy coordinates, and provides alignment of, waste management across CNL and: - Includes all CNL operated (Atomic Energy of Canada Limited (AECL) owned) sites; - Considers all CNL managed waste (including radioactive and non-radioactive operational, decommissioning, legacy and historic waste) for the planned lifetime of the sites; - Defines waste routes using a life cycle approach (from the generation of waste to final disposal) A baseline Integrated Waste Strategy and associated action plan to mitigate identified gaps and issues have been produced. A program of work is underway to close those gaps identified in a consistent, transparent, prioritized and justified manner. One of the key challenges is to ensure that waste management planning is completed effectively and in a timely manner. This will enable the provision of suitable and sufficient waste capability to meet CNL's long-term strategy. The Integrated Waste Strategy has been developed and maintained through engagement at all levels across CNL, ensuring buy-in of proposed solutions. Key process stakeholders include generators of CNL managed waste to ensure integrated consideration of legacy, current and future waste generation; waste management personnel to identify requirements, including processing, storage, transport and disposal; AECL as the client and waste liability owner; and the public to ensure they understand the 'big picture' regarding waste strategy. (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2000

NASA Participation in the ISAS MUSES C Asteroid Sample Return Mission

NASA and Japan's Institute of Space and Astronautical Science (ISAS) have agreed to cooperate on the first mission to collect samples from the surface of an asteroid and return them to Earth for in-depth study. The MUSES-C mission will be launched on a Japanese MV launch vehicle in January 2002 from Kagoshima Space Center, Japan, toward a touchdown on the asteroid Nereus in September 2003. A NASA-provided miniature rover will conduct in-situ measurements on the surface. The asteroid samples will be returned to Earth by MUSES-C via a parachute-borne recovery capsule in January 2006. NASA and ISAS will cooperate on several aspects of the mission, including mission support and scientific analysis. In addition to providing the rover, NASA will arrange for the testing of the MUSES-C re-entry heat shield at NASA/Ames Research Center, provide supplemental Deep Space Network tracking of the spacecraft, assist in navigating the spacecraft and provide arrangements for the recovery of the sample capsule at a landing site in the U. S. Scientific coinvestigators from the U.S. and Japan will share data from the instruments on the rover and the spacecraft. They will also collaborate on the investigations of the returned samples. With a mass of about I kg, the rover experiment will be a direct descendant of the technology used to build the Sojourner rover. The rover will carry three science instruments: a visible imaging camera, a near-infrared point spectrometer and an alpha X ray spectrometer. The solarpowered rover will move around the surface of Nereus collecting imagery data which are complimentary to the spacecraft investigation. The imaging system will be capable of making surface texture, composition, and morphology measurements at resolutions better than 1 cm. The rover will transmit this data to the spacecraft for relay back to Earth. Due to the microgravity environment on Nereus, the rover has been designed to right itself in case it flips over. Solar panels on all sides of the rover will ensure that enough power will always be available to the rover to activate the motors needed to turn over. Posable struts will allow the rover to position its chassis such that the camera can be pointed straight down at the surface or straight up at the sky. The presentation will describe the mission, scientific objectives and current state of the rover in detail.

Jones, Ross↗
DOE OSTI2024

PhILMs: Collaboratory on Mathematics and Physics-Informed Learning Machines for Multiscale and Multiphysics Problems

The landscape of computational science and engineering is continually evolving, with the challenge of high-dimensional regression problems standing as a significant hurdle in numerous scientific endeavors. Addressing this challenge, our research, funded by this award, has led to the development of an innovative computational framework known as Probabilistic Partition of Unity Networks (PPOU-Nets). This initiative represents a collaborative effort to harness the potential of mathematics and physics-informed machine learning in tackling multiscale and multiphysics problems prevalent in high-dimensional spaces. Through this work, we have proposed a novel methodology that seamlessly integrates adaptive dimensionality reduction and a mixture of experts model, thereby facilitating a more efficient and accurate approximation of complex functions. This research effort has not only advanced the state of computational science but also opened new avenues for exploration in quantum computing and beyond. This report outlines the motivation, methodology, key findings, and implications of our work, underscoring our contributions to the broader scientific community and the potential pathways for future research.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Fusion Blanket and Fuel Cycle Research at PNNL: FY22 Year-end Report

During the reporting period, research at PNNL focused on two tasks within the DOE Fusion Blanket and Fuel Cycle Program. Research on Task 1, Tritium Extraction from Pb-Li and He Using a Vacuum Permeator, focused on atomistic modeling to better understand tritium transport in Pd-coated V vacuum permeators. As a lower cost alternative to Pd permeators, thin coatings of Pd (or other noble metals) can be deposited over a substrate like V. However, the permeation performance of composite metal membranes degrades over time, due to the formation of intermetallics at the coating-substrate interface. Computational studies were performed to better understand tritium transport through these Pd-V intermetallics. The results of the FY22 Pd-V modeling study were recently submitted for publication in Computational Materials Science and presented at the Technology of Fusion Energy conference. Future work in this area will focus on interdiffusion barriers to prevent intermetallic formation that is deleterious to tritium transport. There are opportunities for collaboration with researchers at the Colorado School of Mines, who are manufacturing and testing candidate interdiffusion barriers. Research on Task 3, Solid Breeder Materials, included ion irradiation and post-irradiation characterization of lithium orthosilicate (Li 4 SiO 4 ) and lithium metasilicate (Li 2 SiO 3 ) to improve fundamental understanding of irradiation effects, in combination with atomistic modeling focused on the energetics of He clustering in these two ceramic phases. The results of the study suggested that the Li 4 SiO 4 phase, which is more desirable as a solid breeder due to its higher Li density, was amorphized during ion irradiation while the Li 2 SiO 3 phase appeared to be more resistant to irradiation damage. It is possible that Li loss contributed to the poor irradiation performance of the Li 4 SiO 4 , and some thoughts are provided regarding coatings that could be applied to solid breeders like this to prevent Li loss at elevated temperature while not hindering tritium diffusion. The results of the FY22 ion irradiation study were recently submitted for publication in Journal of Nuclear Materials and presented at the 22nd International Conference on Ion Beam Modification of Materials. Future work in this area will focus on Li-rich ceramics such as Li 5 AlO 4 and Li 8 ZrO 6 that have high Li density and should provide rapid tritium release based on previous work with less Li-rich ceramics.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2005

Atmospheric Composition Data and Information Services Center (ACDISC)

NASA's GSFC Earth Sciences (GES) Data and Information and Data Services Center (DISC) manages the archive, distribution and data access for atmospheric composition data from AURA'S OMI, MLS, and hopefully one day, HIRDLS instruments, as well as heritage datasets from TOMS, UARS, MODIS, and AIRS. This data is currently archived in the GES Distributed Active Archive Center (DAAC). The GES DISC has begun the development of a community driven data management system that's sole purpose is to manage and provide value added services to NASA's Atmospheric Composition (AC) Data. This system, called the Atmospheric Composition Data and Information Services Center (ACDISC) will provide access all AC datasets from the above mentioned instruments, as well as AC datasets residing at remote archive sites (e.g, LaRC DAAC) The goals of the ACDISC are to: 1) Provide a data center for Atmospheric Scientists, guided by Atmospheric Scientists; 2) Be absolutely responsive to the data and data service needs of the Atmospheric Composition (AC) community; 3) Provide services (i.e., expertise) that will facilitate the effortless access to and usage of AC data; 4) Collaborate with AC scientists to facilitate the use of data from multiple sensors for long term atmospheric research. The ACDISC is an AC specific, user driven, multi-sensor, on-line, easy access archive and distribution system employing data analysis and visualization, data mining, and other user requested techniques that facilitate science data usage. The purpose of this presentation is to provide the evolution path that the GES DISC in order to better serve AC data, and also to receive continued community feedback and further foster collaboration with AC data users and providers.

Kempler, S.↗
DOE OSTI2024

Grid-Ready Energy Analytics Training with Data (“GREAT with Data”)

GridEd is a collaborative educational initiative consisting of the Electric Power Research Institute (EPRI), 5 Partner Universities (Stony Brook University, The University of Texas at Austin, University of California – Riverside, Virginia Tech, Washington State University), and participating industry sponsors. This educational initiative focuses on developing and training the next generation of power engineers so they can help shape the electric grid of the future by anticipating and fulfilling the needs of changing electric industry requirements. GridEd is leveraging electric industry research to educate a future electric grid workforce by empowering new and continuing education students, not only to become competent and well-informed engineers, but also to participate and influence major technological, social, and policy decisions that address critical global challenges. GridEd’s activities are centered around four core pillars: Enhancement of university power systems engineering curricula; Professional development and training for a diverse electric industry workforce; Stimulating students to join the movement for the next generation of power engineers, and; Improve workforce development efforts in the electric utility industry. Major accomplishments over the course of the project were: Over 50 unique professional short courses were delivered by more than 30 instructors across the GridEd network; Over 3,600 unique learners, many who took multiple courses, received more than 27,000 professional development hours (PDH) and over 1,000 certificates of completion; Approximately 2,900 unique learners undertook a course that was offered LIVE online or in-person; Approximately 700 unique learners undertook a course that was offered as computer-based training (CBT); Over 35 unique university courses were delivered by more than 30 instructors to 1,500 university students across the GridEd network; One-hundred-and-fifty-seven (157) students were funded to completed 43 student projects in topics of power systems and data science, and; Six (6) Historically Black Colleges and Universities (HBCUs) recruited as Affiliate Universities via Utility Partners. The professional training initiative and workforce development activities launched by this project will be sustained through EPRI’s collaborative business model with industry. Stimulating students to join the power engineering workforce of the future and the enhancement of tertiary training may continue to need government support.

14 SOLAR ENERGY↗
NASA NTRSDate not supplied

The Doppler Wind Temperature Sensor (DWTS) Flight Evaluation and Experiments (TES-16,17)

The Doppler Wind Temperature Sensor instrument (DWTS), developed by Global Atmospheric Technologies and Sciences (GATS), is a powerful yet simple tool with the potential of becoming a new window to upper atmosphere dynamics. Based around a defense-grade infrared camera peering through a static gas cell used as a scanning spectral filter, the DWTS is designed to measure the fingerprints of wind and thermal waves as they propagate to the mesosphere and lower thermosphere. DWTS achieves this scanning by measuring the induced change in the doppler shift of the emission as it passes through the DWTS field of view. DWTS holds promise to aid in more accurate weather determination (Gordley, et al), and the core technology can be easily adapted to study other atmospheres of interest. In partnership with GATS, NOAA, and other collaborators, NASA Ames and the Nano Orbital Workshop group have been working to evaluate the DWTS instrument on orbit and optimize it as a flexible cube satellite payload. The first mission selected for DWTS evaluation is preparing for flight in early 2024, followed by a more capable science mission in 2025, with both missions part of the TES-n/NOW flight series. The first flight, TES-16/DWTS-A, will incorporate a single DWTS instrument in an approximately 2U payload volume with the imaging aperture perpendicular to the flight velocity vector. With an estimated power consumption of 20 watts, supplied via a custom NOW-designed GaN converter, the instrument will maintain the imaging sensor plane at 80K using an integrated pulse-tube cryocooler during instrument evaluation periods. Data from DWTS will be captured via a NOW-designed custom data processor before being transmitted via S-band radio back to select ground stations, with instrument command and control operated via L-band global-coverage radio. After the TES-16/DWTS-A initial demonstration mission, the subsequent TES-17/DWTS-B mission will be a dedicated science mission equipped with three DWTS instruments, each hosting a different gas cell to obtain full altitude coverage from 20 to 200 km both day and night from a single cube satellite. The intention of the flight series, and one of NASA’s interests in the instrument, is to advance a Martian atmospheric instrument (Colaprete, Gordley, et al) which, if successful, would greatly further understanding of Martian atmospheric behavior. The proposed paper will review the flight series in detail, including challenges from the TES-16 flight tests and the projected challenges and application to Mars study. Additional detail regarding the possible applications of a Cognitive Communication technique in current flight development by NOW collaborators at the NASA Glenn Research Center will also be discussed, including the implications of using an automated User Initiated Service (UIS) protocol to maximize the data collected per orbit.

Doppler Wind Temperature Sensor↗
DOE OSTI2017

Examining professional emergency managers in Korea

Although the number of emergency managers has risen in South Korea (hereafter referred to as Korea) over the years, their role is not yet as defined and noteworthy compared to other professions because of its unidisciplinary approach. This article investigates how Korea has to improve emergency managers' disciplinary approach to ultimately contribute to the goal of effective transnational disaster management. This study uses qualitative content analysis of government policies, college curricula, nongovernmental organizations' (NGOs') emergency-manager certification, and mass media coverage to compare emergency managers' unidisciplinary and multidisciplinary approaches. The key tenet is that Korea must change its emergency managers' unidisciplinary approach into a multidisciplinary approach because the former is less effective when dealing with complicated disaster management systems. To achieve this change, the stakeholders must carry out their assigned responsibilities under risk-oriented management. As for the study's international implications, developing nations may consider the enhancement of related educational curricula, collaborative learning, continuous evaluation, disaster awareness, and disaster prevention for the emergency managers' multidisciplinary approach.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

The impact of municipal budgets and land-use management on the hazardous waste production of Malaga municipalities

Economic development and the search for competitiveness have become key issues in regions' economic success. However, despite the direct relationship between economic and environmental management, few land-use plans consider the latter aspect, and city managers delegate the responsibility for environmental impacts to state legislation and private initiatives. This myopic search for competitiveness has meant that a holistic view of environmental issues is often not integrated into municipal decision-making processes. Therefore, this study's objective was to determine the relevant direct and indirect relationships of land management and budgetary procedures of municipalities with overall production levels of hazardous waste. To this end, a primary tourist region, Málaga, was examined in terms of how this waste's environmental impacts can affect the region's vital tourism sector. This research used principal component analysis, regression by ordinary least squares, cluster analysis in two stages and a means test to compare the data for the Province of Malaga's subregions. The results confirm a positive relationship between municipal expenditure and waste production and highlight the environmental benefits of land use involving environmentally non-aggressive crops. The results also reveal a negative relationship between waste production and financial assets and a direct relationship between unproductive land and the production of hazardous waste. The findings also highlight the necessity of raising awareness about the need for collaboration between different agents, especially in the development of inter-municipal strategies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Building water resilience in the face of cascading wildfire risks

Severe wildfire is altering the natural and the built environment and posing risks to environmental and societal health and well-being, including cascading impacts to water systems and built water infrastructure. Research on wildfire-resilient water systems is growing but not keeping pace with the scale and severity of wildfire impacts, despite their intensifying threat. In this study, we evaluate the state of knowledge regarding wildfire-related hazards to water systems. We propose a holistic framework to assess interactions and feedback loops between water quality, quantity, and infrastructure hazards as determinants of post-fire water availability and access. Efforts to address the evolving threat of wildfires to water systems will require more interdisciplinary research on the complex relationships shaping wildfire’s threat to water availability and access. To support this, we need reliable long-term data availability, consistent metrics, greater research in shared contexts, more extensive research beyond the burn area, and multistakeholder collaboration on wildfire risks to water systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Evaluation of AddUp Precision L-PBF Technology for Tooling and Other Industrial Applications

ORNL (Contractor) and AddUp Inc. (Participant) collaborated to enable the adoption of laser powder bed fusion for tooling applications, critical for reshoring the manufacturing sector in the U.S. Most of the work on laser powder bed fusion has focused on high value materials such as Ti-6Al-4V and Inconel 718 for niche applications in aerospace, biomedical and energy sectors. In this collaboration, ORNL and AddUp worked laser powder bed fusion of maraging steels for tooling applications while leveraging the unique ability of the AddUp laser powder bed fusion system to deposit fine powders. We demonstrated that the AddUp technology is capable of depositing complex artifacts and features such as overhangs within desired tolerances. We also showed that direct aging of the deposited parts result in simultaneously higher strength and elongation compared to the conventional two step heat treatments, which could result in significant energy savings. Finally, we developed thermos-kinetic models to enable design of heat treatments for optimal material properties compared to the energy intensive empirical methods currently used. The report summarizes the detailed findings of this collaboration.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Social Aspects and Considerations for Agrivoltaics Implementation

Integrated PV technologies - such as agrivoltaics - have potential to address challenges associated with siting and land use for solar. This presentation provides an overview of agrivoltaic R&D activities in the United States and focuses on the non-technical aspects of implementation, specifically social considerations around collaboration, planning, and acceptance.

14 SOLAR ENERGY↗
DOE OSTI2019

Recent Progress on Radiation Damage Studies at RaDIATE

Recent major accelerator facilities have been limited in beam power by production target and beam window survivability, where radiation damage to their constituent materials has been identified as the most cross-cutting challenge facing these high power target facilities. The RaDIATE collaboration, Radiation Damage In Accelerator Target Environments, was formed in 2012 to address this challenge by bringing together experts from the fields of nuclear materials and accelerator target facilities. The collaboration conducted high intensity proton beam irradiation of test specimens at the Brookhaven Linac Isotope Producer (BLIP) facility at BNL, where the specimens, including candidate materials for various beam intercepting device applications, were provided by participating accelerator facilities. Post-Irradiation Examination (PIE) of the irradiated specimens is being conducted at participating nuclear/fusion research institutions with appropriate ``hot-cell'' facilities, such as Pacific Northwest National Laboratory (PNNL).The recent collaboration work also includes efforts to provide the samples irradiated at BLIP to in-beam thermal shock test at CERN's HiRadMat facility. It will be the first examination to observe how the radiation-damaged material will behave when exposed to actual beam loading conditions. In this talk up-to-date status of these experiments, PIEs, and prospect for the works conducted by the RaDIATE collaboration are over-viewed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2023

Kamodo: Simplifying Model Data Access and Utilization

To address the lack of user-friendly software needed to simplify the utilization of model data across Heliophysics, the Community Coordinated Modeling Center (CCMC) at NASA’s Goddard Space Flight Center has developed a model-agnostic method via Kamodo for users to easily access and utilize model data in their workflows. By abstracting away the broad range of file formats and the intricacies of interpolation on specialized grids, this approach significantly lowers the barrier to model data access and utilization for the community while adding exciting new capabilities to their tool boxes. This paper describes the direct interfaces to the model data, called model readers, and a basic introduction on how to use them. Additionally, we detail the planned approach for including custom interpolation codes, and include current progress on specialized visualization developments. The CCMC is maintaining Kamodo as an official NASA open-sourced software to enable and encourage community collaboration.

Heliophysics↗
DOE OSTI2024

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗