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NASA NTRS2020

A Robotically Assembled and Serviced Science Station for Earth Observations

In this paper we present the overall architecture of a ”Science Station”, a robotically assembled and serviced persistent platform that can host multiple payloads for Earth observations. Recent decadal survey findings motivate the need to have spatial and temporal concurrency in measurements from multiple instruments. We have architected the science station to simultaneously host up to twelve Earth Venture class instruments at a time. These instruments can be replaced by newer instruments periodically to take advantage of evolving science needs and technology capabilities. The Science Station can also concurrently host science, commercial, defense and other national interest payloads. The Science Station may provide a cost-effective paradigm by mitigating some of the risks and costs associated with multiple free-flyers that may otherwise be needed for the various instruments. It leverages emergent and existent technologies in robotic assembly and servicing, lower cost commercial launch vehicles, secondary launch vehicles, and rendezvous and proximity operations. In this paper, we report the findings of a survey we conducted on the desired performance of the Science Station from various instrument hosting perspectives. We report the various trade studies that we conducted to developed a feasible architecture that meets the goals of the Science Station while also meeting the constraints of a space system. We also report the various considerations in the configuration, thermal system, pointing system, overall concept of operations, and the robotic system of the Science Station architecture. The paper then describes a testbed activity we are undertaking to evaluate the supervised autonomy robotics needed for the Science Station as well as to conduct a riskreduction demonstration of the end-to-end robotics behaviors.

Mukherjee, Rudranarayan↗

DOE OSTI2023

Industrial Requirements Status Report and Down-Select of Candidate Technologies

The report discusses the potential for implementing Integrated Energy Systems (IES) using advanced nuclear reactors to provide thermal and electrical energy to carbon-emitting industries while reducing their carbon footprint. Nine different industries were reviewed to determine their decarbonization potential, how nuclear power can fit in, and the carbon footprint of each. The report also identifies specific integration points and streams for most processes, including temperature and pressure requirements of integrating nuclear power with industrial processes. The report also provides insights on advanced nuclear reactors and their potential for us in IES for decarbonization. The target audience for the report is broad, but mainly addressed to the industry leads and nuclear reactor developers. The report recommends that in the short term, a few processes should be identified to continue research and investigation so that front end engineering design work can provide technical analysis for integrating nuclear heat and replacing existing carbon-emitting thermal sources. The work emphasized the significant decarbonization opportunity across each of the technologies looked at as well as how novel and useful nuclear integration is to reduce the environmental impact of these significant industries.

02 PETROLEUM↗

DOE OSTI2021

Automatic Traffic Queue-End Identification using Location-Based Waze User Reports

Traffic queues, especially queues caused by non-recurrent events such as incidents, are unexpected to high-speed drivers approaching the end of queue (EOQ) and become safety concerns. Though the topic has been extensively studied, the identification of EOQ has been limited by the spatial-temporal resolution of traditional data sources. This study explores the potential of location-based crowdsourced data, specifically Waze user reports. It presents a dynamic clustering algorithm that can group the location-based reports in real time and identify the spatial-temporal extent of congestion as well as the EOQ. The algorithm is a spatial-temporal extension of the density-based spatial clustering of applications with noise (DBSCAN) algorithm for real-time streaming data with an adaptive threshold selection procedure. Here, the proposed method was tested with 34 traffic congestion cases in the Knoxville, Tennessee area of the United States. It is demonstrated that the algorithm can effectively detect spatial-temporal extent of congestion based on Waze report clusters and identify EOQ in real-time. The Waze report-based detection are compared to the detection based on roadside sensor data. The results are promising: The EOQ identification time of Waze is similar to the EOQ detection time of traffic sensor data, with only 1.1 min difference on average. In addition, Waze generates 1.9 EOQ detection points every mile, compared to 1.8 detection points generated by traffic sensor data, suggesting the two data sources are comparable in respect of reporting frequency. The results indicate that Waze is a valuable complementary source for EOQ detection where no traffic sensors are installed.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

MLPF: efficient machine-learned particle-flow reconstruction using graph neural networks

In general-purpose particle detectors, the particle-flow algorithm may be used to reconstruct a comprehensive particle-level view of the event by combining information from the calorimeters and the trackers, significantly improving the detector resolution for jets and the missing transverse momentum. In view of the planned high-luminosity upgrade of the CERN Large Hadron Collider (LHC), it is necessary to revisit existing reconstruction algorithms and ensure that both the physics and computational performance are sufficient in an environment with many simultaneous proton–proton interactions (pileup). Machine learning may offer a prospect for computationally efficient event reconstruction that is well-suited to heterogeneous computing platforms, while significantly improving the reconstruction quality over rule-based algorithms for granular detectors. We introduce MLPF, a novel, end-to-end trainable, machine-learned particle-flow algorithm based on parallelizable, computationally efficient, and scalable graph neural network optimized using a multi-task objective on simulated events. We report the physics and computational performance of the MLPF algorithm on a Monte Carlo dataset of top quark–antiquark pairs produced in proton–proton collisions in conditions similar to those expected for the high-luminosity LHC. The MLPF algorithm improves the physics response with respect to a rule-based benchmark algorithm and demonstrates computationally scalable particle-flow reconstruction in a high-pileup environment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1990

The status of cesium beam frequency standards

There has been a lot of progress in cesium beam frequency standards in the last few years some of which will be reported here. Optical pumping is being pursued actively in a number of laboratories. Optically slowed and cooled beams have been demonstrated as well as traps for cold neutral atoms. The microwave cavity performance with regard to local phase shift at the beam holes was improved by use of carefully designed and built ring structures for the cavity ends. Work is being done on improvements in electronics with some emphasis on use of digital circuitry and microprocessors. The frequency pulling due to microwave Delta M = +/- 1 transitions (Ramsey pulling) was analyzed and shown to be important. Status of cesium beam frequency standards in some of the laboratories as well as some of the commercial work is discussed. Optical pumping and detection are discussed.

Cutler, Leonard S.↗

NASA NTRS1949

The Influence of the Application of Power during Spin Recovery of Multiengine Airplanes

The effect of application of power, so far not clarified, is investigated in the present report in order to give the pilot, in addition to the control measures, an expedient for spin recovery of multiengine airplanes. To this end, a series of spins was performed with an airplane of the Go 150 type. It was possible to set up a uniform rule regarding the effect of power, for right end left spins as well as for any combination of the direction of rotation of the propellers.

Hoehler, P.↗

DOE OSTI2023

2022 LANL Radionuclide Air Emissions Report (Rev. 2)

This report describes the emissions of airborne radionuclides from operations at Los Alamos National Laboratory (LANL) for calendar year 2022 and the resulting off-site dose from these emissions. This document fulfills the requirements established by the National Emissions Standards for Hazardous Air Pollutants in 40 CFR 61, Subpart H – Emissions of Radionuclides other than Radon from Department of Energy Facilities, commonly referred to as the Radionuclide NESHAP or Rad-NESHAP. Compliance with this regulation and preparation of this document is the responsibility of LANL’s Rad NESHAP compliance program, which is part of the Environmental Protection and Compliance (EPC) Division. The information in this report is required under the Clean Air Act and is being submitted to the U.S. Environmental Protection Agency (EPA) Headquarters and EPA Region 6. The highest effective dose equivalent (EDE) to an off-site member of the public was calculated using procedures specified by the EPA and described in this report. LANL’s EDE was 0.45 for 2022. The annual limit is 10 millirem per year, established by the EPA in 40 CFR 61 Subpart H. All measured air emissions are modeled to a single location, known as the Maximally Exposed Individual (MEI). During calendar year 2022, LANL continuously monitored radionuclide emissions at 27 “major” release points, or stacks. The Laboratory estimates emissions from an additional 34 “minor” release points using radionuclide usage source terms in lieu of stack monitoring. Also, LANL uses an EPA approved network of air samplers around the Laboratory perimeter to monitor ambient airborne levels of radionuclides. To provide data for dispersion modeling and dose assessment, LANL maintains and operates several meteorological monitoring towers. From these various systems, a comprehensive evaluation is conducted to calculate the MEI dose for the Laboratory. The MEI can be any member of the public at any off-site location where there is a residence, school, business, or office. In 2022, this MEI location was a business at 95 Entrada Drive, located in the eastern end of Los Alamos town site. The primary contributors to the off-site dose at this location are the ambient air data at that location combined with radioactive gas emissions from the LANSCE facility and the collected potential emissions from unmonitored (minor) sources. Overall, the MEI dose in 2022 is similar to that which has been observed in recent years, and it remains well below the EPA’s 10 millirem per year limit. Doses reported to the EPA for the past 10 years are shown in Table E1.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1975

Man-rated flight software for the F-8 DFBW program

The design, implementation, and verification of the flight control software used in the F-8 DFBW program are discussed. Since the DFBW utilizes an Apollo computer and hardware, the procedures, controls, and basic management techniques employed are based on those developed for the Apollo software system. Program Assembly Control, simulator configuration control, erasable-memory load generation, change procedures and anomaly reporting are discussed. The primary verification tools--the all-digital simulator, the hybrid simulator, and the Iron Bird simulator--are described, as well as the program test plans and their implementation on the various simulators. Failure-effects analysis and the creation of special failure-generating software for testing purposes are described. The quality of the end product is evidenced by the F-8 DFBW flight test program in which 42 flights, totaling 58 hours of flight time, were successfully made without any DFCS inflight software, or hardware, failures.

Bairnsfather, R. R.↗

NASA NTRS2023

Cleaning up the Coasts: A System for the Removal of Marine Microplastics Using Semi-Autonomous Vehicles

In recent years, microplastic pollution has become an increasingly threatening problem for ocean ecosystems. With only 9% of plastics being successfully recycled, many end up in oceans where they break down into small particles less than 5 millimeters in length known as microplastics. These microplastics pose a threat to ocean wildlife, as many sea creatures are harmed by accidentally consuming them. Microplastics also end up contaminating human water and food supply. This report presents a system with the goal of identifying and collecting microplastics near coastlines in order to reduce the number of microplastics in the ocean that pose a threat to wildlife. The system consists of a combination of air and sea drones to locate and collect the microplastics, as well as charging stations to allow the drones to operate for extended periods of time. If implemented, this system will help combat microplastic pollution in oceans by preventing plastics from leaving the coastlines and going deeper where they could harm wildlife.

ocean cleanup↗

DOE OSTI2021

FY2020 Energy Efficient Mobility Systems Annual Progress Report

EEMS Program activities during FY 2020 focused on analytical research and large-scale modeling and simulation to understand the impacts that new mobility technologies and services will have at the vehicle-, traveler-, and overall transportation system-level. This research included the development of a multi-fidelity, end-to-end transportation system models and tools to evaluate the complex interactions among the various actors within the mobility landscape, analysis of empirical data to characterize which solutions may provide the largest benefits, and development of new control systems and algorithms that use vehicle connectivity and automation to improve the performance and efficiency of individual vehicles as well as the overall traffic system. This document presents a brief overview of the EEMS Program and documents progress and results from projects within each of the EEMS activity areas. The Computational Modeling and Simulation key activity area summarizes work within the sub-areas of (1) the SMART (Systems and Modeling for Accelerated Research in Transportation) Mobility Lab Consortium, (2) Artificial Intelligence, High-Performance Computing, and Data Analytics, and (3) Core Simulation and Evaluation Tools. Additionally, the program’s advanced R&D projects are summarized within (4) the Connectivity and Automation Technology key activity area. Each of the individual progress reports provide a project overview and highlights of the technical results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Alaska Liquid Natural Gas Pipeline Front-End Engineering & Design (Final Technical Report)

The Alaska Gasline Development Corporation (AGDC) is Alaska’s natural gas infrastructure development corporation established in 2013. AGDC’s mission is to maximize the benefit of Alaska’s vast North Slope natural gas resources for Alaskans through the development of infrastructure necessary to move the gas into local and international markets. AGDC was identified for a Congressionally Directed Spending (CDS) project for funding in the Energy and Water Development and Related Agencies Appropriations Act, 2023 under the heading: “Congressionally Directed Energy Efficiency and Renewable Energy Projects.” The CDS included $\$$4,000,000 of direct funding, with required match funds, to move the project forward. Alaska’s North Slope holds America’s largest proven and conventional natural gas supply. The integrated Alaska LNG Project will deliver 3.5 billion cubic feet of natural gas per day from Alaska’s North Slope gas fields to Alaskans as well as to a marine terminal located at tidewater in Cook Inlet. Alaska LNG is an integrated gas infrastructure project with three major components: a gas treatment plant (GTP) located at Prudhoe Bay, an 807-mile (1,287 km) gas pipeline (Mainline Pipeline) to Southcentral Alaska with interconnections for in-state gas use, and a natural gas liquefaction facility (LNG Facility) in Nikiski, Alaska. The integrated Alaska LNG Project has several strategic advantages including proven gas resources, existing upstream infrastructure, an advantageous arctic climate for LNG production, proximity to LNG markets, a track record of reliability from a state that first began exporting LNG to Japan in 1969, and broad support from Alaskans. North Slope natural gas is a conventional resource and can be produced with minimal drilling at a fraction of the carbon dioxide emissions of shale gas from the Lower 48 states. Through the development of the Alaska LNG Project, Alaska can provide energy security to Alaskans and a stable source of LNG to the Asia-Pacific region for generations. The Alaska LNG Project has been progressed through Pre-Front-End Engineering Design (Pre-FEED) and has obtained all major federal and State of Alaska permits and authorizations to construct the project, including the Federal Energy Regulatory Commission (FERC) Order Granting Authorization Under Section 3 of the Natural Gas Act. On September 5, 2024, the U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL) awarded Project No. DE-FE0032307 to AGDC with the objective to progress the project to Front-End Engineering Design (FEED) entry for the Alaska LNG Project Phase 1 Pipeline. The award Start Date was made effective July 1, 2023, with a Period of Performance through June 30, 2025. On March 27, 2025, AGDC announced the execution of definitive commercial agreements with Glenfarne Alaska LNG, LLC, an affiliate of Glenfarne Group, LLC, (together as “Glenfarne”), to lead the development of the Alaska LNG Project and enter FEED for the Phase 1 Pipeline. Project activities are now funded and directed by this private sector partner who holds a 75% interest in 8 Star Alaska, LLC (8 Star). 8 Star holds the assets of the Alaska LNG Project. As planned, AGDC continues to hold 25% minority interest in 8 Star and will play a governance role moving forward with Alaska LNG. This definitive commercial agreement milestone led to the successful completion of AGDC’s Statement of Project Objectives (SOPO) for FEED entry and led to the completion of DOE Project No. DE-FE0032307. At conclusion of the SOPO, AGDC also reached the award’s maximum federal cost share of $\$$4,000,000. AGDC is, therefore, providing Final Technical Report to close out DOE Project No. DE-FE0032307.

02 PETROLEUM↗

NASA NTRS1992

Heavy Ions In Space (HIIS) experiment

The Heavy Ions In Space (HIIS) experiment has two primary objectives: (1) to measure the elemental composition of ultraheavy Galactic cosmic rays, beginning in the tin-barium region of the periodic table; and (2) to study heavy ions which arrive at LDEF below the geomagnetic cutoff, either because they are not fully stripped of electrons or because their source is within the magnetosphere. Both have practical as well as astrophysical consequences. The HIIS experiment used eight thick stacks of plastic track detectors mounted in two trays on the space facing end of LDEF. Since the last LDEF symposium, the statistics were increased of the observations and have extended the analysis to a second stack and to detector sheets near the top of a stack. New results are reported on the detector resolution and on the observations of both stopping and relativistic particles.

Adams, James H., Jr.↗

NASA NTRS2010

Global Trends in Space Access and Utilization

In the not-so-distant past, space access and air/space technology superiority were within the purview of the U.S. and former Soviet Union's respective space agencies, both vying for global leadership in space exploitation. In more recent years, with the emergence of the European Space Agency (ESA) member countries and Asian countries joining the family of space-faring nations, it is truer now more than ever that space access and utilization has become a truly global enterprise. In fact, according to the Space Report 2007, this enterprise is a $251-billion economy. It is possible to gauge the vitality of worldwide efforts from open sources in today's transparent, media-based society. In particular, print and web broadcasters regularly report and catalog global space activities for defense and civil purposes. For the purposes of this paper, a representative catalog of missions is used to illustrate the nature of the emerging "globalization." This paper highlights global trends in terms of not only the providers of space access, but also the end-users for the various recently accomplished missions. With well over 50 launches per year, in recent years, the launch-log reveals a surprising percentage of "cooperative or co-dependent missions" where different agencies, countries, and/or commercial entities are so engaged presumably to the benefit of all who participate. Statistics are cited and used to show that recently over d0% of the 50-plus missions involved multiple nations working collectively to deliver payloads to orbit. Observers, space policy professionals, and space agency leaders have eloquently proposed that it might require the combined resources and talents of multiple nations to advance human exploration goals beyond low earth orbit. This paper does not intend to offer new information with respect to whether international collaboration is necessary but to observe that, in continuing to monitor global trends, the results seem to support the thesis that a global interdependent effort with all its likely complexities is an increasingly viable and pragmatic option. The discussion includes a breakdown of space missions into those of civil (scientific), military, and strictly commercial nature. It concludes that all three are robust components of a globally diversified portfolio of activities relying, essentially, on a common space industrial base and space infrastructure. As in other industries, the distribution of space industry assets and knowledge across countries and continents enables a diverse suite of options and arrangements, particularly in the areas of civil and commercial space utilization. A survey of several ongoing bilateral and multilateral space collaboration examples are provided to augment the observations regarding multinational work in space.

Rahman, Shamim A.↗

NASA NTRSDate not supplied

Behavioral Health Benefits of the ISS Pick-and-Eat Crop Growth System

Summary: We summarize findings related to assessing the pick-and-eat salad-crop productivity and acceptability of the ISS food system as a countermeasure to maintain behavioral health in long-duration spaceflight. BACKGROUND Plants are a potential countermeasure for the stresses of living in space. Caring for plants and eating fresh food have been shown to serve as a psychological benefit for previous astronauts and for others in analogous environments such as Antarctica [1,2]. Gardening can be therapeutic in terrestrial settings [3]. These effects may carry over or be more pronounced in austere environments such as spaceflight. It can reduce stress and increase sensory stimulation and enjoyment [2]. Growing crops may offer astronauts meaningful and engaging work as they care for living things in an austere environment away from Earth’s nature and as they provide sustenance for their crew. We examined the extent to which interacting with plants (e.g., tending to, consuming) was related to behavioral health outcomes in long-duration space missions. METHOD Participants were 27 astronauts that interacted with the plant system VEG-04, VEG-05, and HRF-VEG (VEG-03 I-L, PH-04). In total, there were 106 in-flight observations. Participants completed monthly measures of mood and well-being, enjoyment and time spent performing specific crop growth and consuming the plants, meaningfulness, performance, connections with others and the Earth, desire to work with and eat plants, and experiences with struggling or dying plants. Higher ends of the 7-point Likert scale indicated more positive outcomes, lower ends of the scale were anchored with more negative outcomes, and the scale midpoints indicated neutral positions. Participants selected a specific survey version based on whether they interacted with the plant system(s) or not, and we included only the scores from the crewmembers that participated in any given activity. RESULTS & DISCUSSION Results indicated that participants generally rated tasks related to the plants and crop growth as enjoyable. Consuming the harvested plants and voluntary viewing were the most enjoyable activities. Tending to the plants was reported as moderately enjoyable, indicating BHP benefits from this work task. The BHP impacts of whether the task was engaging, meaningful, supported well-being, or was demanding for a crewmember were generally positive and increased over time. As shown in the Figure, working with plants was reported as more engaging, meaningful, and beneficial to well-being over time, while the demand from the task was moderate to low and consistent over time. Engaging, meaningful, and supporting well-being were strongly, positively correlated with each other, which is consistent with research that suggests engaging and meaningful work can support well-being. Plant activities such as voluntary viewing, watering, harvesting, and consuming, were positively related to task engagement and meaning, and enjoyment and well-being. Findings suggest that working with plants and consuming them can be a behavioral health countermeasure for long-duration spaceflight. REFERENCES [1] Schlacht I, et al. (2020) Impact of plants in isolation: The EDEN-ISS…in Antarctica. In Advances in Human Factors of Transportation, Washington DC. [2] Vessel E, Russo S (2015) Effects of reduced sensory stimulation and…countermeasures…. NASA/TM-2015-218576. [3] Odeh R, Guy C (2017) Gardening for therapeutic people-plant interactions during LDSM. Open Agriculture, 2(1), 1-13. ACKNOWLEDGEMENTS This research was supported by the Human Health and Performance Contract NNJ15HK11B, and NASA grant MTL #1075 (PI G.D. Massa).

behavioral health↗

NASA NTRSDate not supplied

Behavioral Health Benefits of the ISS Pick-and-Eat Crop Growth System

countermeasure↗

NASA NTRS2005

Development of Software for a Lidar-Altimeter Processor

A report describes the development of software for a digital processor that operates in conjunction with a finite-impulse-response (FIR) chip in a spaceborne lidar altimeter. Processing is started by a laser-fire interrupt signal that is repeated at intervals of 25 ms. For the purpose of discriminating between returns from the ground and returns from such things as trees, buildings, and clouds, the software is required to scan digitized lidar-return data in reverse of the acquisition sequence in order to distinguish the last return pulse from within a commanded ground-return range window. The digitized waveform information within this range window is filtered through 6 matched filters, in the hardware electronics, in order to maximize the probability of finding echoes from sloped or rough terrain and minimize the probability of selecting cloud returns. From the data falling past the end of the range window, there is obtained a noise baseline that is used to calculate a threshold value for each filter. The data from each filter is analyzed by a complex weighting scheme and the filter with the greatest weight is selected. A region around the peak of the ground return pulse associated with the selected filter is placed in telemetry, as well as information on its location, height, and other characteristics. The software requires many uplinked parameters as input. Included in the report is a discussion of major software-development problems posed by the design of the FIR chip and the need for the software to complete its process within 20 ms to fit within the overall 25-ms cycle.

Rosenberg, Jacob S.↗

NASA NTRS1996

Chip-on-Board Technology 1996 Year-end Report (Design, Manufacturing, and Reliability Study)

The major impetus for flight qualifying Chip-On-Board (COB) packaging technology is the shift in emphasis for space missions to smaller, better, and cheaper spacecraft and satellites resulting from the NASA New Millenium initiative and similar requirements in DoD-sponsored programs. The most important benefit that can potentially be derived from miniaturizing spacecraft and satellites is the significant cost saving realizable if a smaller launch vehicle may be employed. Besides the program cost saving, there are several other advantages to building COB-based space hardware. First, once a well-controlled process is established, COB can be low cost compared to standard Multi-Chip Module (MCM) technology. This cost competitiveness is regarded as a result of the generally greater availability and lower cost of Known Good Die (KGD). Coupled with the elimination of the first level of packaging (chip package), compact, high-density circuit boards can be realized with Printed Wiring Boards (PWB) that can now be made with ever-decreasing feature size in line width and via hole. Since the COB packaging technique in this study is based mainly on populating bare dice on a suitable multi-layer laminate substrate which is not hermetically sealed, die coating for protection from the environment is required. In recent years, significant improvements have been made in die coating materials which further enhance the appeal of COB. Hysol epoxies, silicone, parylene and silicon nitride are desirable because of their compatible Thermal Coefficient of Expansion (TCE) and good moisture resistant capability. These die coating materials have all been used in the space and other industries with varying degrees of success. COB technology, specifically siliconnitride coated hardware, has been flown by Lockheed on the Polar satellite. In addition, DARPA has invested a substantial amount of resources on MCM and COB-related activities recently. With COB on the verge of becoming a dominant player in DoD programs, DARPA is increasing its support of the availability of KGDs which will help decrease their cost. Aside from the various major developments and trends in the space and defense industries that are favorable to the acceptance and widespread use of'COB packaging technology, implementing COB can be appealing in other aspects. Since the interconnection interface is usually the weak link in a system, the overall circuit or system reliability may actually be improved because of the elimination of a level of interconnect/packaging at the chip. With COB, mixing packaging technologies is possible. Because some devices are only available in commercial plastic packages, populating a multi-layer laminate substrate with both bare dice and plastic-package parts is inevitable. Another attractive feature of COB is that re-workability is possible if die coating is applied only on the die top. This method allows local replacement of individual dice that were found to be defective instead of replacing an entire board. In terms of thermal management, unpackaged devices offer a shorter thermal resistance path than their packaged counterparts thereby improving thermal sinking and heat removal from the parts.

Le, Binh Q.↗

DOE OSTI2026

ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations

We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with domain-specific computational tools, ToPolyAgent supports both interactive and autonomous simulation workflows across diverse polymer architectures, including linear, ring, brush, and star polymers, as well as dendrimers. The system consists of four LLM-powered agents: a Config Agent for generating initial polymer–solvent configurations, a Simulation Agent for executing LAMMPS-based MD simulations and conformational analyses, a Report Agent for compiling markdown reports, and a Workflow Agent for streamlined autonomous operations. Interactive mode incorporates user feedback loops for iterative refinements, while autonomous mode enables end-to-end task execution from detailed prompts. We demonstrate ToPolyAgent's versatility through case studies involving diverse polymer architectures under varying solvent conditions, thermostats, and simulation lengths. Furthermore, we highlight its potential as a research assistant by directing it to investigate the effect of interaction parameters on the linear polymer conformation, and the influence of grafting density on the persistence length of the brush polymer. By coupling natural language interfaces with rigorous simulation tools, ToPolyAgent lowers barriers to complex computational workflows and advances AI-driven materials discovery in polymer science. It lays the foundation for autonomous and extensible multi-agent scientific research ecosystems.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗