Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Support Activities”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Immersive Environment Technologies for Mars Exploration

JPL's charter includes the unmanned exploration of the Solar System. One of the tools for exploring other planets is the rover as exemplified by Sojourner on the Mars Pathfinder mission. The light speed turnaround time between Earth and the outer planets precludes the use of teleoperated rovers so autonomous operations are built in to the current and upcoming generation devices. As the level of autonomy increases, the mode of operations shifts from low-level specification of activities to a higher-level specification of goals. To support this higher-level activity, it is necessary to provide the operator with an effective understanding of the in-situ environment and also the tools needed to specify the higher-level goals. Immersive environments provide the needed sense of presence to achieve this goal. Use of immersive environments at JPL has two main thrusts that will be discussed in this talk. One is the generation of 3D models of the in-situ environment, in particular the merging of models from different sensors, different modes (orbital, descent, and lander), and even different missions. The other is the use of various tools to visualize the environment within which the rover will be operating to maximize the understanding by the operator. A suite of tools is under development which provide an integrated view into the environment while providing a variety of modes of visualization. This allows the operator to smoothly switch from one mode to another depending on the information and presentation desired.

Wright, John R.↗
NASA NTRS1987

Space station accommodations for lunar base elements: A study

The results of a study conducted at NASA-LaRC to assess the impact on the space station of accommodating a Manned Lunar Base are documented. Included in the study are assembly activities for all infrastructure components, resupply and operations support for lunar base elements, crew activity requirements, the effect of lunar activities on Cape Kennedy operations, and the effect on space station science missions. Technology needs to prepare for such missions are also defined. Results of the study indicate that the space station can support the manned lunar base missions with the addition of a Fuel Depot Facility and a heavy lift launch vehicle to support the large launch requirements.

Weidman, Deene J.↗
NASA NTRS2017

Validation and Scaling of Soil Moisture in a Semi-Arid Environment: SMAP Validation Experiment 2015 (SMAPVEX15)

The NASA SMAP (Soil Moisture Active Passive) mission conducted the SMAP Validation Experiment 2015 (SMAPVEX15) in order to support the calibration and validation activities of SMAP soil moisture data products. The main goals of the experiment were to address issues regarding the spatial disaggregation methodologies for improvement of soil moisture products and validation of the in situ measurement upscaling techniques. To support these objectives high-resolution soil moisture maps were acquired with the airborne PALS (Passive Active L-band Sensor) instrument over an area in southeast Arizona that includes the Walnut Gulch Experimental Watershed (WGEW), and intensive ground sampling was carried out to augment the permanent in situ instrumentation. The objective of the paper was to establish the correspondence and relationship between the highly heterogeneous spatial distribution of soil moisture on the ground and the coarse resolution radiometer-based soil moisture retrievals of SMAP. The high-resolution mapping conducted with PALS provided the required connection between the in situ measurements and SMAP retrievals. The in situ measurements were used to validate the PALS soil moisture acquired at 1-km resolution. Based on the information from a dense network of rain gauges in the study area, the in situ soil moisture measurements did not capture all the precipitation events accurately. That is, the PALS and SMAP soil moisture estimates responded to precipitation events detected by rain gauges, which were in some cases not detected by the in situ soil moisture sensors. It was also concluded that the spatial distribution of the soil moisture resulted from the relatively small spatial extents of the typical convective storms in this region was not completely captured with the in situ stations. After removing those cases (approximately10 of the observations) the following metrics were obtained: RMSD (root mean square difference) of0.016m3m3 and correlation of 0.83. The PALS soil moisture was also compared to SMAP and in situ soil moisture at the 36-km scale, which is the SMAP grid size for the standard product. PALS and SMAP soil moistures were found to be very similar owing to the close match of the brightness temperature measurements and the use of a common soil moisture retrieval algorithm. Spatial heterogeneity, which was identified using the high-resolution PALS soil moisture and the intensive ground sampling, also contributed to differences between the soil moisture estimates. In general, discrepancies found between the L-band soil moisture estimates and the 5-cm depth in situ measurements require methodologies to mitigate the impact on their interpretations in soil moisture validation and algorithm development. Specifically, the metrics computed for the SMAP radiometer-based soil moisture product over WGEW will include errors resulting from rainfall, particularly during the monsoon season when the spatial distribution of soil moisture is especially heterogeneous.

SMAPVEX15↗
DOE OSTI2026

Understanding the effect of organic coatings on 4-nitrostyrene hydrogenation selectivity over Pt/TiO 2 catalysts

The hydrogenation of 4-nitrostyrene was investigated over Pt/TiO 2 catalysts to understand the effects of different catalyst coatings on product selectivity and reaction rates. This reaction is a much-investigated selectivity probe due to difficulty in controlling reactivity between the nitro and vinyl groups of 4-nitrostyrene, with C=C reduction generally being more favorable. 4-Nitrostyrene hydrogenation reactions were carried out in a batch reactor using uncoated, organothiol coated, phosphonic acid (PA) coated, and ion-conducting polymer (ionomer) coated catalysts. Thiols form dense coatings on Pt surfaces, whereas PAs preferentially accumulate on TiO 2 ; ionomer binding preference is unknown for this type of catalyst. The coating densities of the thiols and PAs were varied to observe the effects of loading on catalytic activity and reaction selectivity relative to the uncoated catalyst. Changes in selectivity were observed for catalysts with all coatings, with thiol coatings shifting selectivity towards the nitro reduction product, 4-vinylaniline (4-VA), and both ionomer and PA coatings shifting towards 4-ethylnitrobenzene, the olefin hydrogenation product. It was observed that selectivity toward 4-VA increased with thiol coating density, where 1,2-benzenedithiol (BDT) coated catalysts exhibited a selectivity of >99%. These changes were attributed to the identity of the adsorption sites blocked by the different coatings: blocking of metal sites via thiols decreased the rate of C=C hydrogenation, whereas blocking of TiO 2 sites by PAs decreased the rate of nitro group hydrogenation. The changes observed for ionomer and PA coatings suggested that ionomers, like PAs, bind preferentially to the metal oxide support rather than the active metal. This work provides new support to the proposal that nitro group hydrogenation preferentially occurs on TiO 2 sites after hydrogen spillover and underscores how selection of ligand functionality can be used to tune catalyst selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

NASA Range Safety Annual Report 2007

As always, Range Safety has been involved in a number of exciting and challenging activities and events. Throughout the year, we have strived to meet our goal of protecting the public, the workforce, and property during range operations. During the past year, Range Safety was involved in the development, implementation, and support of range safety policy. Range Safety training curriculum development was completed this year and several courses were presented. Tailoring exercises concerning the Constellation Program were undertaken with representatives from the Constellation Program, the 45th Space Wing, and the Launch Constellation Range Safety Panel. Range Safety actively supported the Range Commanders Council and it subgroups and remained involved in updating policy related to flight safety systems and flight safety analysis. In addition, Range Safety supported the Space Shuttle Range Safety Panel and addressed policy concerning unmanned aircraft systems. Launch operations at Kennedy Space Center, the Eastern and Western ranges, Dryden Flight Research Center, and Wallops Flight Facility were addressed. Range Safety was also involved in the evaluation of a number of research and development efforts, including the space-based range (formerly STARS), the autonomous flight safety system, the enhanced flight termination system, and the joint advanced range safety system. Flight safety system challenges were evaluated. Range Safety's role in the Space Florida Customer Assistance Service Program for the Eastern Range was covered along with our support for the Space Florida Educational Balloon Release Program. We hope you have found the web-based format both accessible and easy to use. Anyone having questions or wishing to have an article included in the 2008 Range Safety Annual Report should contact Alan Dumont, the NASA Range Safety Program Manager located at the Kennedy Space Center, or Michael Dook at NASA Headquarters.

Dumont, Alan G.↗
DOE OSTI2020

In situ liquid SIMS analysis of uranium oxide

Trace analysis of nuclear materials in solid particles collected in the environment or particles in liquid slurry generated in nuclear material manufacturing processes can pinpoint elemental, organic, and isotopic signatures of nuclear fuel cycle activities and processes. Such information can support nuclear safeguards programs by increasing our ability to detect undeclared nuclear materials, routine activities for safeguarding at declared facilities, and illicit activities. However, trace radioactive material analysis in liquids and slurries is challenging using bulk approaches. For example, one drawback of sensitive analysis such as inductively coupled plasma mass spectrometry (ICP-MS) is that sample is consumed or destroyed as a result of the technical approach. We developed a vacuum compatible microfluidic interface to enable surface analysis of liquids and liquid-solid interactions using time-of-flight secondary ion mass spectrometry (ToF-SIMS). In this work, we illustrate initial results of liquid standards containing uranium using in situ liquid SIMS. Specifically a series of diluted uranium standards used for ICPMS analysis were studied and the limit of detection was estimated. Since the liquid SIMS analysis is almost nondestructive, the same sample can be analyzed by other more destructive approaches afterwards or saved for future references. Consequently, multimodal analysis is possible. Our results demonstrate that in situ liquid SIMS can be used as a new approach to analyze radioactive materials in liquid and slurry forms of relevance to the IAEA safeguards missions.

In situ liquid ToF-SIMS, uranium, limit of detecti↗
DOE OSTI2021

Assessment of Modeling and Nuclear Data Needs for Active Neutron Interrogation

This document is the primary deliverable for a scoping study proposed to DOE National Laboratory Announcement Number LAB 19-2114 in the NNSA research area. The study supports user applications employing active neutron interrogation by providing a science plan to improve the modeling capability and the nuclear data that radiation transport codes use. Users rely on the accuracy of the elastic scattering and non-elastic cross-sections spanning thermal energies to 14 MeV (and higher in some cases) for modeling the neutron transport through complex geometries of materials potentially composed of many elements. While the elastic scattering cross-section data are accepted for all commonly occurring elements, the non-elastic cross-section data and the associated emission data include reaction channels that require attention. The study focused on the non-elastic reactions that emit secondary, also known as prompt, gammas with the premise that many users would benefit from improved modeling of these reactions. Many users develop material assay technologies based upon gamma signatures from radiative capture, inelastic scattering, and reactions on low-Z isotopes emitting multiple particles, so the nuclear data gaps, modeling deficiencies, and recommendations for addressing the shortfalls were assessed for these reactions. Fission gammas were excluded from this study because there are other efforts underway to address known shortfalls. Follow-on efforts that successfully execute the recommendations will tangibly improve to the ability to model gamma signatures and backgrounds for user applications, such as controlled substance detection, oil-well logging, and space exploration.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2004

Space Test and Operations Port for Exploration Missions

The International Space Station (ISS) has from its inception included plans to support the testing of exploration vehicle/systems technology, the assembly of space transport vehicles, and a variety of operations support (communications, crew transfer, cargo handling, etc). Despite the fact that the ISS has gone through several re-designs and reductions in size and capabilities over the past 20 years, it still has the key capabilities, truss structure, docking nodes, etc required to support these exploration mission activities. ISS is much like a frontier outpost in the Old West, which may not have been in optimum location (orbit) for assisting travelers on their way to California (the Moon and Mars), but nevertheless because it had supplies and other support services (regular logistics from Earth, crewmembers, robotics, and technology test and assembly support capabilities) was regularly used as a stopover and next trip phase preparation site by all kinds of travelers. This paper will describe some of the ISS capabilities which are being used currently, and are being planned for use, by various payload sponsors, developers and Principal Investigators, sponsored by the NASA Office of Space Flight (Code M ISS Research Program Office - Department of Defense (DoD), NASA Hqs Office of Space Communications, Italian Space Agency, etc.). Initial ideas and concepts for payloads and technology testing which are being planned, or which are being investigated, for use in support of advanced space technology development and verification and exploration mission activities will be summarized. Some of the future ISS payloads and test activities already identified include materials and system component space environment testing, laser space communication system demonstrations (leading to the possible development of an ISS deep space communication node), and an advanced space propulsion testbed and ISS based, free-flying platform.

Holt, Alan C.↗
NASA NTRS2010

Operational Lessons Learned from NASA Analog Missions

National Aeronautics and Space Administration s (NASA) efforts in human space flight are currently focused on the Space Shuttle and International Space Station (ISS) programs, with efforts beginning on the future exploration opportunities. Both the Space Shuttle and ISS programs are important to the development of a capability for human exploration beyond Low Earth Orbit (LEO). The ISS provides extensive research capabilities to determine how the human body reacts to long duration stays in space. Also, the ISS and Shuttle can serve as a limited testbed for equipment or entire systems that may be used on missions to the Moon, Mars, or to a near-Earth asteroid. It has been nearly 35 years since the Apollo astronauts visited the Moon. Future space explorers will have to re-learn how to work and live on planetary surfaces, and how to do that for extended periods of time. Exploration crews will perform a wide assortment of scientific tasks, including material sampling and emplacement of automated instruments. Surface mission operations include the activities of the crew living and working, mission support from the Earth, and the operation of robotic and other remotely commanded equipment on the surface and in planetary orbit. Other surface activities will include the following: exploring areas surrounding a habitat; using rovers to collect rock and soil samples; setting up experiments on the surface to monitor the radiation environment and any seismic or thermal activity; and conducting scientific analyses and experiments inside a habitat laboratory. Of course, the astronauts will also have to spend some of their surface time "doing chores" and maintaining their habitat and other systems. In preparation for future planetary exploration, NASA must design the answers to many operational questions. What will the astronauts do on the surface? How will they accomplish this? What tools will they require for their tasks? How will robots and astronauts work together? What vehicle and system capabilities are required to support the activities? How will the crew and the Earth-based mission control team interact? During the initial phases of manned planetary exploration, one challenge in particular is virtually the same as during the Apollo program: How can scientific return be maximized during a relatively short surface mission? Today, NASA is investigating solutions to these challenges by conducting analog missions. These Earth-based missions possess characteristics that are analogous to missions on the Moon or Mars. These missions are excellent for testing operational concepts, and the design, configuration, and functionality of spacesuits, robots, rovers, and habitats. Analog mission crews test specific techniques and procedures for surface field geology, biological sample collection, and planetary protection. The process of actually working an analog mission reveals a myriad of small details, which either contribute to or impede efficient operations, many of which would never have been thought about otherwise. It also helps to define the suite of tools, containers, and other small equipment that surface explorers will use. This paper focuses on how analog missions have addressed selected operational considerations for future planetary missions.

Arnold, Larissa S.↗
NASA NTRS1999

Potassium uptake supporting plant growth in the absence of AKT1 channel activity: Inhibition by ammonium and stimulation by sodium

A transferred-DNA insertion mutant of Arabidopsis that lacks AKT1 inward-rectifying K+ channel activity in root cells was obtained previously by a reverse-genetic strategy, enabling a dissection of the K+-uptake apparatus of the root into AKT1 and non-AKT1 components. Membrane potential measurements in root cells demonstrated that the AKT1 component of the wild-type K+ permeability was between 55 and 63% when external [K+] was between 10 and 1,000 microM, and NH4+ was absent. NH4+ specifically inhibited the non-AKT1 component, apparently by competing for K+ binding sites on the transporter(s). This inhibition by NH4+ had significant consequences for akt1 plants: K+ permeability, 86Rb+ fluxes into roots, seed germination, and seedling growth rate of the mutant were each similarly inhibited by NH4+. Wild-type plants were much more resistant to NH4+. Thus, AKT1 channels conduct the K+ influx necessary for the growth of Arabidopsis embryos and seedlings in conditions that block the non-AKT1 mechanism. In contrast to the effects of NH4+, Na+ and H+ significantly stimulated the non-AKT1 portion of the K+ permeability. Stimulation of akt1 growth rate by Na+, a predicted consequence of the previous result, was observed when external [K+] was 10 microM. Collectively, these results indicate that the AKT1 channel is an important component of the K+ uptake apparatus supporting growth, even in the "high-affinity" range of K+ concentrations. In the absence of AKT1 channel activity, an NH4+-sensitive, Na+/H+-stimulated mechanism can suffice.

Non-NASA Center↗
DOE OSTI2026

Elucidating the role of surface species in CO oxidation catalyzed by boron nitride nanotube supported transition metal oxides

Boron nitride nanotube (BNNT) is considered a highly promising catalyst support due to its outstanding thermal stability and chemical inertness. These characteristics make BNNT an attractive alternative for high-temperature applications. However, most studies to date have focused on incorporating platinum group metals (PGMs) to achieve high activity. Although BNNT-supported PGM catalysts are highly effective, their scarcity and high cost hinder widespread use in industrial processes. In this study, BNNT-supported transition metal oxides (TMO x /BNNT; TM = Fe, Co, Ni, and Cu) catalysts were investigated, and CO oxidation was applied as a model reaction to evaluate their catalytic performance. Several characterization techniques, including SEM-EDX, TEM, SXRD, H 2 -TPR, and XPS, were employed to examine their physicochemical properties. Notably, the particle size of the metal oxides differed significantly depending on the metal type. This variation is primarily attributed to the inherent metal–support interactions and the thermodynamic stability of each oxide during synthesis. These properties also affected catalytic activity, and various parameters, such as oxygen mobility and redox behavior, played important roles in determining performance. Finally, in situ DRIFTS, CO-TPSR, reaction-order analysis, and 18 O 2 isotope-labeling experiment were used to investigate the reaction mechanism. In conclusion, the findings provide insights into the design of cost-effective BNNT-supported catalysts and highlight their potential applicability in oxidation reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electron-Transfer Activation of Thiophene

The research supported by contract FG02-90ER14146 from the U.S. Department of Energy to Thomas B. Rauchfuss is summarized. Seven research themes are described. The work on thiophenes identified pathways for desulfurization that are initiated by electron transfer or hydrolysis. Using similar half-sandwich platforms, a large family of molecular cyanometallate cages were prepared. These cages exhibit host-guest behavior, with a notable affinity for cesium ions. A series of investigations made pioneering contributions to the understanding of the catalytic properties of the hydrogenase enzymes. Work on molecular metal sulfides focused on elucidating hydrogen activation pathways, relevant to the corresponding reactions that are invoked for metal sulfide heterogeneous catalysts. The theme of proton-activated catalysis was continued with the elucidation of the effects of Bronsted acids and oxidation on inducing H2 activation by metal-amides. The proton-activation theme was shown to be a powerful vehicle for upgrading bio-derives substrates including sugars. The project concluded with emphasis on developing ligand platforms that facilitate the use of earth-abundant metals in homogeneous catalysis.

09 BIOMASS FUELS↗
DOE OSTI2020

Critical Practices in Rigorously Assessing the Inherent Activity of Nanoparticle Electrocatalysts

Accurate activity measurements for electrocatalytic materials are the backbone of impactful electrocatalyst research. Inherent to accurate measurements is the correct accounting of the active catalyst sites and the design of experiments to ensure that these sites are participating in the measured reaction. Improvements in electrocatalyst activity for fuel cell reactions (hydrogen oxidation and oxygen reduction) are essential for the widespread adoption of this carbon-neutral energy source. Activities for these half-reactions can be reported in a variety of ways including specific activities, mass activities, volumetric activities, and half-wave potentials. These values are traditionally measured with a rotating disk electrode (RDE) in which the electrocatalyst is supported on a porous active layer film attached to the RDE. To accurately measure electrocatalyst activity with an RDE, two major sources of errors must be addressed: (i) accurate electrochemical surface area (ECSA) quantification and (ii) fast diffusion of reactants through the active layer film. In this contribution, we first aim to detail through RDE experiments and mass transport modeling the potential errors that can be observed when these factors are not properly addressed. We then present recommendations and discuss techniques for properly constructing electrocatalyst thin films and characterizing the ECSA on monometallic and novel alloy electrocatalysts. These practices, when adopted, ensure greater confidence and reliability in reports of electrocatalyst activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nonproliferation and Arms Control Research and Development (NPAC R&D) [Slides]

NPAC R&D focus areas include: Advancing U.S. capabilities to detect and characterize nuclear weapon development activities globally, including material production, the movement of special nuclear materials and nuclear weapons, and the testing or use of nuclear weapons, Supporting the development and testing of policy options and technical capabilities for international nuclear safeguards, arms control / treaty verification, nuclear export controls, and nonproliferation initiatives consistent with U.S. Government goals and objectives to enable monitoring and verification, Utilizing uranium, lithium, and high explosives (HE) materials expertise to support national-level activities in nuclear forensics and nuclear detection technology testing and evaluation, Providing unique training and capacity-building programs, particularly with the Nuclear Detection and Sensor Testing Center (NDSTC), and Engaging internationally to promote nonproliferation and arms control norms and best practices through bilateral and multilateral work.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Auxiliary DCP data acquisition system

An airborne DCP Data Aquisition System has been designed to augment the ERTS satellite data recovery system. The DCP's are data collection platforms located at pertinent sites. With the appropriate sensors they are able to collect, digitally encode and transmit environmental parameters to the ERTS satellite. The satellite in turn relays these transmissions to a ground station for processing. The satellite is available for such relay duty a minimum of two times in a 24-hour period. The equipment is to obtain continuous DCP data during periods of unusual environmental activity--storms, floods, etc. Two circumstances contributed to the decision to design such a system; (1) Wallops Station utilizes surveillance aircraft in support of rocket launches and also in support of earth resources activities; (2) the area in which Wallops is located, the Delaware and Chesapeake Bay areas, are fertile areas for DCP usage. Therefore, by developing an airborne DCP receiving station and installing it on aircraft more continuous DCP data can be provided from sites in the surrounding areas at relatively low cost.

Snyder, R. V.↗
NASA NTRS1997

Innovative Educational Aerospace Research at the Northeast High School Space Research Center

Northeast High Magnet School of Philadelphia, Pennsylvania is a proud sponsor of the Space Research Center (SPARC). SPARC, a model program of the Medical, Engineering, and Aerospace Magnet school, provides talented students the capability to successfully exercise full simulations of NASA manned missions. These simulations included low-Earth Shuttle missions and Apollo lunar missions in the past, and will focus on a planetary mission to Mars this year. At the end of each scholastic year, a simulated mission, lasting between one and eight days, is performed involving 75 students as specialists in seven teams The groups are comprised of Flight Management, Spacecraft Communications (SatCom), Computer Networking, Spacecraft Design and Engineering, Electronics, Rocketry, Robotics, and Medical teams in either the mission operations center or onboard the spacecraft. Software development activities are also required in support of these simulations The objective of this paper is to present the accomplishments, technology innovations, interactions, and an overview of SPARC with an emphasis on how the program's educational activities parallel NASA mission support and how this education is preparing student for the space frontier.

Audra Luyet↗
DOE OSTI2023

Decision-making Framework to Support the End-of-Life Management of High-Activity Radioactive Sources

Sealed radioactive sources are used for an extremely wide range of purposes, including as radiation sources in various nuclear facilities, universities, hospitals, biomedical and industrial applications, as well as for geological prospecting and exploration. The proper management of these sealed radioactive sources once they have reached their end-of-life is still a global challenge. Very few field-tested Mobile Hot Cells (MHC) exist in the world to support the end-of-life management of disused high-activity radioactive sources. One of the critical challenges that a source recovery team encounters on each site is to find adequate space, and access to that space to complete the staging and recapture process with a MHC; this process is tedious, uncertain, and time-consuming. Therefore, it is essential to understand the planning and management of the MHC setup and takedown. Currently, there isn't an single capable planning tool that will provide an effective medium to plan, inform, educate, and communicate knowledge about the environment where the MHC will be deployed. We present a novel approach for the planning and management of the deployment of the MHC to several different sites that relies on technology. Furthermore, this planning tool will support collaboration, promote information sharing, and foster better decision making processes, resulting in a more efficient, and reliable setup and source recovery with the MHC.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

Active Learning Framework

Machine learning (ML) of interatomic potentials show great promise to accelerate scientific simulation, e.g., by emulating expensive computations at a high accuracy but much reduced computational cost. Training datasets are calculated from computationally expensive ab initio quantum mechanics methods, density functional theory (DFT). Trained on this data, an ML model can be very successful in predicting energy and forces for new atomic configurations. A critical factor is the quality and diversity of the training dataset. Thus, a highly automated approach to dataset construction based on active learning framework is designed suitable for material physics. The active learning scheme begins with fully randomized atomic configurations. Then, many Molecular Dynamics (MD) trajectories are simulated using current ML potentials, where each MD trajectory is initialized to a random disordered configuration. The temperature is varied in order to diversify the sampled configuration during these simulations. The variance of predictions for eight neural networks within an ensemble is analyzed to determine whether the model is operating as expected. This helps in determining whether collecting more data would be helpful to the model by checking the ensemble variance is greater than the threshold. In this case, the MD trajectory is terminated and the final atomic configuration is placed on a queue (SQL database) for DFT calculations and added to training dataset. Periodically, ML model is retrained to the updated training model. This Active Learning loop is iterated until the cost of MD simulations becomes prohibitively expensive. The MD simulations will hopefully be sufficiently robust to support nucleation after many active learning iterations. In this sense, active learning scheme must automatically discover the important low energy and nonequilibrium physics.

Nebgen, Benjamin↗