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DOE OSTI2020

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials

Charge mobility of crystalline organic semiconductors (OSC) is limited by local dynamic disorder. Recently, the charge mobility for several high mobility OSCs, including TIPS-pentacene, were accurately predicted from a density functional theory (DFT) simulation constrained by the crystal structure and the inelastic neutron scattering spectrum, which provide direct measures of the structure and the dynamic disorder in the length scale and energy range of interest. However, the computational expense required for calculating all of the atomic and molecular forces is prohibitive. In this work, we demonstrate the use of density functional tight binding (DFTB), a semiempirical quantum mechanical method that is 2 to 3 orders of magnitude more efficient than DFT. We show that force matching a many-body interaction potential to DFT derived forces yields highly accurate DFTB models capable of reproducing the low-frequency intricacies of experimental inelastic neutron scattering (INS) spectra and accurately predicting charge mobility. We subsequently predicted charge mobilities from our DFTB model of a number of previously unstudied structural analogues to TIPS-pentacene using dynamic disorder from DFTB and transient localization theory. The approach we establish here could provide a truly rapid simulation pathway for accurate materials properties prediction, in our vision applied to new OSCs with tailored properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

Advanced data management design for autonomous telerobotic systems in space using spaceborne symbolic processors

The use of computers in autonomous telerobots is reaching the point where advanced distributed processing concepts and techniques are needed to support the functioning of Space Station era telerobotic systems. Three major issues that have impact on the design of data management functions in a telerobot are covered. It also presents a design concept that incorporates an intelligent systems manager (ISM) running on a spaceborne symbolic processor (SSP), to address these issues. The first issue is the support of a system-wide control architecture or control philosophy. Salient features of two candidates are presented that impose constraints on data management design. The second issue is the role of data management in terms of system integration. This referes to providing shared or coordinated data processing and storage resources to a variety of telerobotic components such as vision, mechanical sensing, real-time coordinated multiple limb and end effector control, and planning and reasoning. The third issue is hardware that supports symbolic processing in conjunction with standard data I/O and numeric processing. A SSP that currently is seen to be technologically feasible and is being developed is described and used as a baseline in the design concept.

Goforth, Andre↗

DOE OSTI2025

ESMs Latent Space Exploration for Uncertainty Quantification and Spatiotemporal Downscaling

This final report for DOE Award DE-SC0023044 presents advances in two key areas of climate modeling: (1) representative climate model selection and (2) Earth System Model (ESM) downscaling using hybrid AI methods. The first section introduces a reordered, three-stage workflow to select representative GCM runs that more effectively balance historical skill with ensemble spread, validated across Texas, Bihar, and New York. The second section introduces two novel super-resolution frameworks, ViSIR and ViFOR, that integrate Vision Transformers with sinusoidal and Fourier-based implicit neural representations. These models achieve state-of-the-art reconstruction accuracy for ESM variables including surface temperature and heat fluxes. The report includes detailed methodology, benchmarks, and results, demonstrating significant gains in uncertainty quantification, spatial fidelity, and scalability for climate-impact studies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Visual Outcomes of Parapapillary Uveal Melanomas Following Proton Beam Therapy

Purpose: In parapapillary melanoma patients, radiation-induced optic complications are frequent and visual acuity is often compromised. We investigated dose-effect relationships for the optic nerve with respect to visual acuity after proton therapy. Methods and Materials: Of 5205 patients treated between 1991 and 2014, those treated using computed tomography (CT)-based planning to 52 Gy (prescribed dose, not accounting for relative biologic effectiveness correction of 1.1) in 4 fractions, with minimal 6-month follow-up and documented initial and last visual acuity, were included. Deterioration of ≥0.3 logMAR between initial and last visual acuity results was reported. Results: A total of 865 consecutive patients were included. Median follow-up was 69 months, mean age was 61.7 years, tumor abutted the papilla in 35.1% of patients, and tumor-to-fovea distance was ≤3 mm in 74.2% of patients. Five-year relapse-free survival rate was 92.7%. Visual acuity was ≥20/200 in 72.6% of patients initially and 47.2% at last follow-up. A wedge filter was used in 47.8% of the patients, with a positive impact on vision and no impact on relapse. Glaucoma, radiation-induced optic neuropathy, maculopathy were reported in 17.9%, 47.5%, and 33.6% of patients, respectively. On multivariate analysis, age, diabetes, thickness, initial visual acuity and percentage of macula receiving 26 Gy were predictive of visual acuity. Furthermore, patients irradiated to ≥80% of their papilla had better visual acuity when limiting the 50% (30-Gy) and 20% (12-Gy) isodoses to ≤2 mm and 6 mm of optic nerve length, respectively. Conclusions: A personalized proton therapy plan with optic nerve and macular sparing can be used efficiently with good oncological and functional results in parapapillary melanoma patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2012

Modular Power Converters for PV Applications

This report describes technical opportunities to serve as parts of a technological roadmap for Shoals Technologies Group in power electronics for PV applications. There are many different power converter circuits that can be used for solar inverter applications. The present applications do not take advantage of the potential for using common modules. We envision that the development of a power electronics module could enable higher reliability by being durable and flexible. Modules would have fault current limiting features and detection circuits such that they can limit the current through the module from external faults and can identify and isolate internal faults such that the remaining modules can continue to operate with only minimal disturbance to the utility or customer. Development of a reliable, efficient, low-cost, power electronics module will be a key enabling technology for harnessing more power from solar panels and enable plug and play operation. Power electronics for computer power supplies, communication equipment, and transportation have all targeted reliability and modularity as key requirements and have begun concerted efforts to replace monolithic components with collections of common smart modules. This is happening on several levels including (1) device level with intelligent control, (2) functional module level, and (3) system module. This same effort is needed in power electronics for solar applications. Development of modular units will result in standard power electronic converters that will have a lower installed and operating cost for the overall system. These units will lead to increased adaptability and flexibility of solar inverters. Incorporating autonomous fault current limiting and reconfiguration capabilities into the modules and having redundant modules will lead to a durable converter that can withstand the rigors of solar power generation for more than 30 years. Our vision for the technology roadmap is that there is no need for detailed design of new power converters for each new application or installation. One set of modules and controllers can be pre-developed and the only design question would be how many modules need to be in series or parallel for the specific power requirement. Then, a designer can put the modules together and add the intelligent reconfigurable controller. The controller determines how many modules are connected, but it might also ask for user input for the specific application during setup. The modules include protection against faults and can reset it, if necessary. In case of a power device failure, the controller reconfigures itself to continue limited operation until repair which might be as simple as taking the faulty module out and inserting a new module. The result is cost savings in design, maintenance, repair, and a grid that is more reliable and available. This concept would be a perfect fit for the recently announced funding opportunity announcement (DE-FOA-0000653) on Plug and Play Photovoltaics.

14 SOLAR ENERGY↗

NASA NTRS1999

Dan Goldin Presentation: Pathway to the Future

In the "Path to the Future" presentation held at NASA's Langley Center on March 31, 1999, NASA's Administrator Daniel S. Goldin outlined the future direction and strategies of NASA in relation to the general space exploration enterprise. NASA's Vision, Future System Characteristics, Evolutions of Engineering, and Revolutionary Changes are the four main topics of the presentation. In part one, the Administrator talks in detail about NASA's vision in relation to the NASA Strategic Activities that are Space Science, Earth Science, Human Exploration, and Aeronautics & Space Transportation. Topics discussed in this section include: space science for the 21st century, flying in mars atmosphere (mars plane), exploring new worlds, interplanetary internets, earth observation and measurements, distributed information-system-in-the-sky, science enabling understanding and application, space station, microgravity, science and exploration strategies, human mars mission, advance space transportation program, general aviation revitalization, and reusable launch vehicles. In part two, he briefly talks about the future system characteristics. He discusses major system characteristics like resiliencey, self-sufficiency, high distribution, ultra-efficiency, and autonomy and the necessity to overcome any distance, time, and extreme environment barriers. Part three of Mr. Goldin's talk deals with engineering evolution, mainly evolution in the Computer Aided Design (CAD)/Computer Aided Engineering (CAE) systems. These systems include computer aided drafting, computerized solid models, virtual product development (VPD) systems, networked VPD systems, and knowledge enriched networked VPD systems. In part four, the last part, the Administrator talks about the need for revolutionary changes in communication and networking areas of a system. According to the administrator, the four major areas that need cultural changes in the creativity process are human-centered computing, an infrastructure for distributed collaboration, rapid synthesis and simulation tools, and life-cycle integration and validation. Mr. Goldin concludes his presentation with the following maxim "Collaborate, Integrate, Innovate or Stagnate and Evaporate." He also answers some questions after the presentation.

Source record↗

NASA NTRS1988

Three degree-of-freedom force feedback control for robotic mating of umbilical lines

The use of robotic manipulators for the mating and demating of umbilical fuel lines to the Space Shuttle Vehicle prior to launch is investigated. Force feedback control is necessary to minimize the contact forces which develop during mating. The objective is to develop and demonstrate a working robotic force control system. Initial experimental force control tests with an ASEA IRB-90 industrial robot using the system's Adaptive Control capabilities indicated that control stability would by a primary problem. An investigation of the ASEA system showed a 0.280 second software delay between force input commands and the output of command voltages to the servo system. This computational delay was identified as the primary cause of the instability. Tests on a second path into the ASEA's control computer using the MicroVax II supervisory computer show that time delay would be comparable, offering no stability improvement. An alternative approach was developed where the digital control system of the robot was disconnected and an analog electronic force controller was used to control the robot's servosystem directly, allowing the robot to use force feedback control while in rigid contact with a moving three-degree-of-freedom target. An alternative approach was developed where the digital control system of the robot was disconnected and an analog electronic force controller was used to control the robot's servo system directly. This method allowed the robot to use force feedback control while in rigid contact with moving three degree-of-freedom target. Tests on this approach indicated adequate force feedback control even under worst case conditions. A strategy to digitally-controlled vision system was developed. This requires switching between the digital controller when using vision control and the analog controller when using force control, depending on whether or not the mating plates are in contact.

Fullmer, R. Rees↗

DOE OSTI2025

Intercomparison of Deep Learning Model Architectures for Atmospheric River Prediction

With a rapid surge in the application of machine learning (ML) for a diverse range of tasks in climate science, the present study addresses a challenge for climate scientists when selecting the optimal ML or deep learning (DL) architecture for a given application. In particular, a DL intercomparison study was performed with a focus on forecasting the position of atmospheric rivers (ARs) on short-range time scales (up to 5-day lead times). AR predictions from multiple DL architectures, including various types of convolutional autoencoders and a vision transformer (ViT), were compared against ECMWF ERA5 reanalysis and hindcasts from a global climate model. DL models with similar trainable parameters were trained on ERA5 reanalysis data and AR positions derived from a thresholding algorithm to ensure a fair comparison among the DL models. Each model’s performance and accuracy in forecasting AR location and key input fields within a 5-day window were assessed using metrics of root-mean-square error, anomaly correlation, and mean intersection over union. The ViT architecture outperformed other autoencoder models in most of the metrics. Incorporating additional meteorological fields only yielded slight improvements in forecasting certain fields at longer lead times. The results also suggest that a smaller number of input time steps or smaller number of autoregressive steps can achieve better prediction skills, while also improving the overall computational efficiency. This research offers valuable insights into the strengths and weaknesses of different DL techniques for AR forecasting, hopefully guiding the development of improved models for forecasting this phenomenon.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

The DUNE Science Program

The international collaboration designing and constructing the Deep Underground Neutrino Experiment (DUNE) at the Long-Baseline Neutrino Facility (LBNF) has developed a two-phase strategy for the implementation of this leading-edge, large-scale science project. The 2023 report of the US Particle Physics Project Prioritization Panel (P5) reaffirmed this vision and strongly endorsed DUNE Phase I and Phase II, as did the previous European Strategy for Particle Physics. The construction of DUNE Phase I is well underway. DUNE Phase II consists of a third and fourth far detector module, an upgraded near detector complex, and an enhanced > 2 MW beam. The fourth FD module is conceived as a 'Module of Opportunity', aimed at supporting the core DUNE science program while also expanding the physics opportunities with more advanced technologies. The DUNE collaboration is submitting four main contributions to the 2026 Update of the European Strategy for Particle Physics process. This submission to the 'Neutrinos and cosmic messengers', 'BSM physics' and 'Dark matter and dark sector' streams focuses on the physics program of DUNE. Additional inputs related to DUNE detector technologies and R&D, DUNE software and computing, and European contributions to Fermilab accelerator upgrades and facilities for the DUNE experiment, are also being submitted to other streams.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Laboratory Directed Research and Development Program Activities (LDRD 2021 Annual Report)

Each year, Brookhaven National Laboratory (BNL) is required to provide a report of its completed Laboratory Directed Research and Development Program (LDRD) projects to the Department of Energy (DOE) Office of Scientific and Technical Information in accordance with DOE Order 413.2C Chg1 (MinChg) dated August 2, 2018. This report provides a detailed look at the scientific and technical activities for each of the LDRD projects funded by BNL in FY 2021, in fulfillment of that requirement. In FY 2021, the BNL LDRD Program funded 68 projects, 24 of which were new starts, at a total cost of $17.1M. The investments that BNL makes in its LDRD program support the Laboratory’s strategic goals. BNL has identified six scientific initiatives that define the Laboratory’s scientific future and that will enable it to realize its overall vision. This requires simultaneous excellence in all aspects of BNL’s work – from science and operations, to external partnerships with the local, state, and national communities, and beyond. This is enabled by safe, efficient, and secure operations; by an unwavering commitment to a diverse, equitable, and inclusive environment, including workforce development, both with staff and reaching out to the community; and by a strong focus on renewed infrastructure. The six scientific initiatives are: (1) Nuclear Physics: The Electron Ion Collider, (2) Clean Energy and Climate, (3) Quantum Information Science and Technology, (4) Discovery Science Driven by the Human-AI-Facility Integration, (5) High Energy Physics: Building for Discovery, and (6) Accelerating Isotope Production: Ensuring the Nation’s Supply is Secure. The funded projects support BNL’s six scientific initiatives and priority programs as well as new areas of research and competencies at the Laboratory that are consistent with the Laboratory’s vision and mission. In total, these LDRD investments supported 80 postdoctoral researchers and graduate students in whole or in part and resulted in 136 publications and 3 awards. This Program Activities Report represents the future of BNL science; it is an impressive body of exploratory work that investigates many scientific and technical directions in support of the DOE and BNL missions.

07 ISOTOPE AND RADIATION SOURCES↗

NASA NTRSDate not supplied

Materials Informatics at NASA GRC: Machine Learning Surrogate Modeling, Data Management, and Integrated Toolsets for Establishing/Maintaining the Digital Thread

Integrated Computational Materials Engineering (ICME) has recently received widespread attention due to its promises in reducing dependence on physical testing for engineering design by relying on simulation, reducing both time and cost to market for various applications. ICME however requires validated multiscale material models, which heavily depend on available test data with full material and test pedigree, including material processing, test and measurement equipment, raw data collection, and analysis methodology and results that is findable and usable, along with integrated, efficient toolsets for effectively passing information across various length and time scales across such models. At the NASA Glenn Research Center under the Transformational Tools and Technologies Project, significant recent efforts have been directed towards establishing the required cyberinfrastructure to enable optimized ICME processes and the design of “fit-for-purpose” materials to achieve the goals outlined in the NASA Vision 2040 report. Such efforts include development of multiscale physics-based material models, which can be used to train highly efficient surrogate machine learning models, development of best practices and infrastructure for effective, traceable materials information management, and development of toolsets that integrate with physics-based codes, machine learning models, and an information management system to enable high throughput of materials data collection and analysis, establishment of digital twins and the digital thread, and automation of the ICME design process for material optimization.

Machine Learning↗

DOE OSTI2023

UVCGAN: UNet Vision Transformer cycle-consistent GAN for unpaired image-to-image translation

Unpaired image-to-image translation has broad applications in art, design, and scientific simulations. One early breakthrough was CycleGAN that emphasizes one-to-one mappings between two unpaired image domains via generative-adversarial networks (GAN) coupled with the cycle-consistency constraint, while more recent works promote one-to-many mapping to boost diversity of the translated images. Motivated by scientific simulation and one-to-one needs, this work revisits the classic CycleGAN framework and boosts its performance to outperform more contemporary models without relaxing the cycle-consistency constraint. To achieve this, we equip the generator with a Vision Transformer (ViT) and employ necessary training and regularization techniques. Compared to previous best-performing models, our model performs better and retains a strong correlation between the original and translated image. An accompanying ablation study shows that both the gradient penalty and self-supervised pre-training are crucial to the improvement. To promote reproducibility and open science, the source code, hyperparameter configurations, and pre-trained model are available at https: //github.com/LS4GAN/uvcgan.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Collaboration with USACyS for Signals Manipulation

Savannah River National Laboratory has been investing into cybersecurity capabilities since 2019. Cybersecurity has been a rapidly growing area for the CSRA in general and has included the consolidation of Cyber and Electronic Warfare units at Fort Gordon. This consolidation has been driven by the convergence of cyberwarfare and electronic warfare as the technologies underpinning Army Cyber Command’s vision of Information Warfare. This convergence, investment by SRNL into cybersecurity for critical infrastructure, and the desire for collaboration between the Army and SRNL has resulted in an opportunity for SRNL to develop R&D capabilities in electronic warfare that will complement SRNL’s cybersecurity efforts. Discussions between SRNL and the U.S. Army Cyber School (USACyS) has identified a general gap in ICS training lab capability in which both entities could contribute to solve. It is proposed to design and architecture that meets this need.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Data fusion for a vision-aided radiological detection system: Calibration algorithm performance

In order to improve the ability to detect, locate, track and identify nuclear/radiological threats, the University of Florida nuclear detection community has teamed up with the 3D vision community to collaborate on a low cost data fusion system. The key is to develop an algorithm to fuse the data from multiple radiological and 3D vision sensors as one system. The system under development at the University of Florida is being assessed with various types of radiological detectors and widely available visual sensors. A series of experiments were devised utilizing two EJ-309 liquid organic scintillation detectors (one primary and one secondary), a Microsoft Kinect for Windows v2 sensor and a Velodyne HDL-32E High Definition LiDAR Sensor which is a highly sensitive vision sensor primarily used to generate data for self-driving cars. Each experiment consisted of 27 static measurements of a source arranged in a cube with three different distances in each dimension. The source used was Cf-252. The calibration algorithm developed is utilized to calibrate the relative 3D-location of the two different types of sensors without need to measure it by hand; thus, preventing operator manipulation and human errors. The algorithm can also account for the facility dependent deviation from ideal data fusion correlation. Use of the vision sensor to determine the location of a sensor would also limit the possible locations and it does not allow for room dependence (facility dependent deviation) to generate a detector pseudo-location to be used for data analysis later. Using manually measured source location data, our algorithm-predicted the offset detector location within an average of 20 cm calibration-difference to its actual location. Calibration-difference is the Euclidean distance from the algorithm predicted detector location to the measured detector location. The Kinect vision sensor data produced an average calibration-difference of 35 cm and the HDL-32E produced an average calibration-difference of 22 cm. Using NaI and He-3 detectors in place of the EJ-309, the calibration-difference was 52 cm for NaI and 75 cm for He-3. In conclusion, the algorithm is not detector dependent; however, from these results it was determined that detector dependent adjustments are required.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1990

Telepresence and Space Station Freedom workstation operations

The Space Station Freedom workstation system is a distributed network of computer based workstations that provides the man-machine interfaces for controlling space station systems. This includes control of external manipulator, robotic and free flyer devices by crewmembers in the space station's pressurized shirt-sleeve environment. These remotely controlled devices help minimize the requirement for costly crew extravehicular activity (EVA) time for such tasks as station assembly and payload support. Direct window views may be used for controlling some of the systems, but many activities will be remote or require levels of detail not possible by direct observation. Since controlling remote devices becomes more difficult when direct views are inadequate or unavailable, many performance enhancing techniques have been considered for representing information about remote activities to the operator. Described here are the telepresence techniques under consideration to support operations and training. This includes video enhancements (e.g., graphic and text overlays and stereo viewing), machine vision systems, remote activity animation, and force reflection representation.

Jensen, Dean G.↗

NASA NTRS1992

Principled halftoning based on human vision models

When models of human vision adequately measure the relative quality of candidate halftonings of an image, the problem of halftoning the image becomes equivalent to the search problem of finding a halftone that optimizes the quality metric. Because of the vast number of possible halftones, and the complexity of image quality measures, this principled approach has usually been put aside in favor of fast algorithms that seem to perform well. We find that the principled approach can lead to a range of useful halftoning algorithms, as we trade off speed for quality by varying the complexity of the quality measure and the thoroughness of the search. High quality halftones can be obtained reasonably quickly, for example, by using as a measure the vector length of the error image filtered by a contrast sensitivity function, and, as the search procedure, the sequential adjustment of individual pixels to improve the quality measure. If computational resources permit, simulated annealing can find nearly optimal solutions.

Mulligan, Jeffrey B.↗

NASA NTRS2019

Earth Science Technology Office (ESTO) New Observing Strategies (NOS) and NOS-Testbed (NOS-T)

With the advancement of space hardware technologies such as smaller spacecraft, component and instrument miniaturization and high performance space processors, and with the advancement of software technologies in artificial intelligence, big data analysis and autonomous decision making, Earth Science is looking at novel ways to observe phenomena that previously could not have been studied or would have been too expensive to study with traditional missions. In particular, the New Observing Strategies (NOS) component of the NASA Earth Science Technology Office (ESTO) Advanced Information Systems Technology (AIST) Program aims at leveraging these novel technologies as well as low cost and easy access to space to acquire multi-temporal or simultaneous multi-angular, multi-locations, multi-resolution and multi-spectral observations that will provide better multi-source measurements and will build a more dynamic and comprehensive picture of Earth Science phenomena that need to be studied and analyzed. For applications such as water resources management, air quality monitoring, biodiversity studies or disaster management, NOS will integrate the use of small instruments, small spacecraft, constellations of spacecraft and networks of sensors to design new missions that will provide the necessary measurements to improve future forecast and science modeling systems.Measurement acquisition will therefore be approached as a system of systems rather than on a mission basis, and a system of this complexity should not be expected to work without full integration and experimental characterization. Although most of the individual technologies enabling to link and coordinate multi-source observations are more or less mature, a few technologies need to be developed and all of them need to be integrated and tested as a system. In order for this validation to occur, the AIST Program is developing the NOS Testbed that includes 3 main goals:1.Validate novel NOS technologies, independently and as a system2.Demonstrate novel distributed operations concepts3.Socialize new Distributed Spacecraft Mission (DSM) and SensorWeb (SW) technologies and concepts to the science community by significantly retiring the risk of integrating these new technologies.The NOS Testbed will consist of multiple sensing nodes, simulated or actual, representing space, air and/or ground measurements, that are interconnected by a communications fabric (infrastructure that permits nodes to transmit and receive data between one another and interact with each other). Each node will be supported by hardware capabilities required to perform nodes monitoring and command & control, as well as intelligent "onboard" computing. The nodes will work together in a collaborative manner to demonstrate optimal science capabilities. The testbed will enable to validate technologies such as inter-node communication models, techniques and protocols; inter-node coordination; real-time data fusion and understanding; planning; sensor re-targeting; etc. Additionally, the testbed will have the capability to interact with various mission design tools, OSSEs and one or several forecast models. More details about the NOS Testbed will be presented at the confererence.

Earth Science missions; Advanced information Syste↗

DOE OSTI2018

Vision of Genesis of Presentation of Hi-Tech Project during Competitive Selection

The presentation of high-tech projects (including research and development projects) submitted to funding competitions is considered. Two-stage development of such presentations is proposed. The first step is to ensure that the selected set of characteristics is representative and may be estimated with sufficient precision. The next step is to introduce a mathematically formalized business model of the project, permitting its financial evaluation. This model must adequately and transparently identify the financial potential of the economic cluster that will implement the submitted project. Embodied in software, this model must support stress testing of the high-technology project and optimization of its characteristics.

42 ENGINEERING↗