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NASA NTRS2016

Nanochanneled Device and Related Methods

A nanochannel delivery device and method of manufacturing and use. The nanochannel delivery device comprises an inlet, an outlet, and a nanochannel. The nanochannel may be oriented parallel to the primary plane of the nanochannel delivery device. The inlet and outlet may be in direct fluid communication with the nanochannel. Considerable advances have been made in the field oftherapeutic agent (e.g. drug) delivery technology over thelast three decades, resulting in many breakthroughs in clinicalmedicine. The creation of therapeutic agent deliverydevices that are capable of delivering therapeutic agents incontrolled ways is still a challenge. One of the majorrequirements for an implantable drug delivery device iscontrolled release of therapeutic agents, ranging from smalldrug molecules to larger biological molecules. It is particularlydesirable to achieve a continuous passive drug releaseprofile consistent with zero order kinetics whereby theconcentration of drug in the bloodstream remains constantthroughout an extended delivery period.These devices have the potential to improve therapeuticefficacy, diminish potentially life-threatening side effects,improve patient compliance, minimize the intervention ofhealthcare personnel, reduce the duration of hospital stays,and decrease the diversion of regulated drugs to abusiveuses.Nanochannel delivery devices may be used in drug deliveryproducts for the effective administration of drugs. Inaddition, nanochannel delivery devices can be used in otherapplications where controlled release of a substance overtime is needed. Embodiments of this invention comprise a nanochanneldelivery device having nanochannels within a structureconfigured to yield high mechanical strength and high flowrates. Various fabrication protocols may be used to form thenanochannel delivery device. Embodiments of the fabricateddevices feature horizontal nanochannel lay-out (e.g., thenanochannel is parallel to the primary plane of the device),high molecule transport rate, high mechanical strength,optional multilayered lay-out, amenability to select channellining materials, and possible transparent top cover. Basedon silicon microfabrication technology, the dimensions ofthe nanochannel area as well as concomitant microchannelareas can be precisely controlled, thus providing a predictable,reliable, constant release rate of drug (or other) moleculesover an extended time period. In certain embodiments,the nanochannel delivery device can be used to builda multilayered nanochannel structure.

Ferrari, Mauro↗

NASA NTRS2017

An Overview of Recent Cryogenic Fluid Management Developments

Long-term storage, supply, and transfer of cryogenic fluids are critical capabilities needed to advance the human exploration of space. Technologies and advanced development programs have been pursued to address issues likely to confront the designers and developers of future cryogenic fluid management (CFM) subsystems and propulsion systems. NASA and aerospace industries have continued to conduct research and development for the propulsion applications of cryogenic fluids. From the well known in-space applications, to new applications involving superconducting motors within multiple different aircraft, and a renewed interest in production of oxygen on Mars, NASA continues to probe cryogenic applications within propulsion. This article presents brief reviews of several of the current CFM efforts to support future space missions. NASA GRC is currently focusing on understanding some of the finer points in the application of multilayer insulation. GRC recently finished the activation of a new calorimeter that operates at 20 K with a warm boundary that can operate either around 90 K or at 300 K. Current testing is focused on investigating multiple different seam concepts, initially between temperatures of 300 K and 20 K, and between 20 K and 90 K. One of the larger recent NASA investments has been on the Structural Heat Intercept, Insulation, and Vibration Experiment Rig (SHIIVER). SHIIVER is a 4 m diameter tank that is approximately 1/2 scale of the planned upper stage of the new Space Launch System (SLS) rocket. SHIIVER is focused on demonstrating the thermal benefits of multilayer insulation on the tank domes and boil-off vapor cooling on structural cylinders that hold the tank in-line on the rocket. It will also quantify any damage that may incur during the acoustic environment of over 160 decibels that SLS will experience on its trip to Earth orbit. In support of the possible production of oxygen out of the Mars' atmosphere, a team comprised of four NASA centers (GRC, MSFC, JSC, and KSC) collaborated to investigate multiple different hardware combinations, refrigeration cycles, and integration techniques to minimize power and mass of the storage and liquefaction system. Moreover, high efficiency, high capacity cryocoolers are an element of CFM which is essential for achieving NASA's future long duration missions. Currently in development is a 20W at 20K unit for use with liquid hydrogen. It is scheduled for delivery to NASA in the summer of 2017. Two Phase I SBIRS have recently concluded resulting in the preliminary design of two different 90K units, each having a refrigeration capacity of approximately 150W. Once the development efforts are complete, these high capacity 90K units will be integrated into the design of NASA's Liquid Oxygen (LOX)/Methane applications such as the Lander and Ascent Vehicles, or possibly an in-space stage. CFM technology is critical to the success of missions to Mars, Planetary Exploration, and In-Situ Resource Utilization (ISRU) for cryogenic propellant production. NASA is focusing on the development of CFM technologies needed to provide necessary data and relevant experience to support informed decisions on implementation of design of cryogenic systems for long term space missions. Lessons learned from the described CFM developments would lead to enhanced safety and reliability and enabling technologies which could allow NASA to meet future space exploration goals.

Hedayat, A.↗

NASA NTRS2016

500 C Electronic Packaging and Dielectric Materials for High Temperature Applications

High-temperature environment operable sensors and electronics are required for exploring the inner solar planets and distributed control of next generation aeronautical engines. Various silicon carbide (SiC) high temperature sensors, actuators, and electronics have been demonstrated at and above 500C. A compatible packaging system is essential for long-term testing and application of high temperature electronics and sensors. High temperature passive components are also necessary for high temperature electronic systems. This talk will discuss ceramic packaging systems developed for high temperature electronics, and related testing results of SiC circuits at 500C and silicon-on-insulator (SOI) integrated circuits at temperatures beyond commercial limit facilitated by these high temperature packaging technologies. Dielectric materials for high temperature multilayers capacitors will also be discussed. High-temperature environment operable sensors and electronics are required for probing the inner solar planets and distributed control of next generation aeronautical engines. Various silicon carbide (SiC) high temperature sensors, actuators, and electronics have been demonstrated at and above 500C. A compatible packaging system is essential for long-term testing and eventual applications of high temperature electronics and sensors. High temperature passive components are also necessary for high temperature electronic systems. This talk will discuss ceramic packaging systems developed for high electronics and related testing results of SiC circuits at 500C and silicon-on-insulator (SOI) integrated circuits at temperatures beyond commercial limit facilitated by high temperature packaging technologies. Dielectric materials for high temperature multilayers capacitors will also be discussed.

dielectric performance↗

NASA NTRS2015

Solar Lyman-Alpha Polarization Observation of the Chromosphere and Transition Region by the Sounding Rocket Experiment CLASP

We are planning an international rocket experiment Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP) is (2015 planned) that Lyman α line (Ly(alpha) line) polarization spectroscopic observations from the sun. The purpose of this experiment, detected with high accuracy of the linear polarization of the Ly(alpha) lines to 0.1% by using a Hanle effect is to measure the magnetic field of the chromosphere-transition layer directly. For polarization photometric accuracy achieved that approx. 0.1% required for CLASP, it is necessary to realize the monitoring device with a high throughput. On the other hand, Ly(alpha) line (vacuum ultraviolet rays) have a sensitive characteristics that is absorbed by the material. We therefore set the optical system of the reflection system (transmission only the wavelength plate), each of the mirrors, subjected to high efficiency of the multilayer coating in accordance with the role. Primary mirror diameter of CLASP is about 30 cm, the amount of heat about 30,000 J is about 5 minutes of observation time is coming mainly in the visible light to the telescope. In addition, total flux of the sun visible light overwhelmingly large and about 200 000 times the Ly(alpha) line wavelength region. Therefore, in terms of thermal management and 0.1% of the photometric measurement accuracy achieved telescope, elimination of the visible light is essential. We therefore, has a high reflectivity (> 50%) in Lyα line, visible light is a multilayer coating be kept to a low reflectance (<5%) (cold mirror coating) was applied to the primary mirror. On the other hand, the efficiency of the polarization analyzer required chromospheric magnetic field measurement (the amount of light) Conventional (magnesium fluoride has long been known as a material for vacuum ultraviolet (MgF2) manufactured ellipsometer; Rs = 22%) about increased to 2.5 times were high efficiency reflective polarizing element analysis. This device, Bridou et al. (2011) is proposed "that is coated with a thin film of the substrate MgF2 and SiO2 fused silica." As a result of the measurement, Rs = 54.5%, to achieve a Rp = 0.3%, high efficiency, of course, capable of taking out only about s-polarized light. Other reflective optical elements (the secondary mirror, the diffraction gratingcollector mirror), subjected to high-reflection coating of Al + MgF2 (reflectance of about 80%), less than 5% in the entire optical system by these (CCD Science was achieved a high throughput as a device for a vacuum ultraviolet ray of the entire system less than 5% (CCD of QE is not included).

Narukage, Noriyuki↗

NASA NTRS2017

Structural Heat Intercept, Insulation, and Vibration Evaluation Rig (SHIIVER)

Abstract: NASA is currently investigating methods to reduce the boil-off rate on large cryogenic upper stages. Two such methods to reduce the total heat load on existing upper stages are vapor cooling of the cryogenic tank support structure and integration of thick multilayer insulation systems to the upper stage of a launch vehicle. Previous efforts have flown a 2-layer MLI blanket and shown an improved thermal performance, and other efforts have ground-tested blankets up to 70 layers thick on tanks with diameters between 2 3 meters. However, thick multilayer insulation installation and testing in both thermal and structural modes has not been completed on a large scale tank. Similarly, multiple vapor cooled shields are common place on science payload helium dewars; however, minimal effort has gone into using boil-off to intercept heat on large structural surfaces associated with rocket stages. A majority of the vapor cooling effort focuses on metallic cylinders called skirts, which are the most common structural components for launch vehicles. In order to provide test data for comparison with analytical models, a 4 meter diameter test tank and assembly is currently being designed to include skirt structural systems with integral vapor cooling. In order to give a more representative result for actual applications, the technologies will be designed for an 8.4 m and scaled down to a 4 meter tank. In order to prove that the insulation system and vapor cooling attachment methods are structurally sound, acoustic testing will also be performed on the system. The test tank with insulation and vapor cooled shield installed will be tested thermally in the B2 test facility at NASAs Plum Brook Station both before and after being vibration tested at Plum Brooks Space Power Facility.

Johnson, Wesley↗

NASA NTRS2018

Investigation into Cryogenic Tank Insulation Systems for the Mars Surface Environment

In order to use oxygen that is produced on the surface of Mars from In-Situ production processes in a chemical propulsion system, the oxygen must first be converted from vapor phase to liquid phase and then stored within the propellant tanks of the propulsion system. The oxygen must then be stored in the liquid phase for several years between when the liquefaction operations are initiated and when the ascent stage lifts off the Martian surface. Since the Space Exploration Initiative, NASA has been investing small sums of money into soft vacuum systems for Mars Applications. A study was done into these various insulation systems for soft vacuum insulation, to determine what types of systems might be best to further pursue. Five different architectures or cycles were considered: Aerogel-based multilayer Insulation (MLAI), Space Evacuated Mars Vacuum Jacket (SEMOV) (also known as lightweight vacuum jacket), Load Responsive-Multilayer Insulation, Spray on Foam with MLI, and MLAI in SEMOV. Models of each architecture were developed to give insight into the performance and losses of each of the options. The results were then compared across six categories: Insulation System Mass, Active System Power (both input and heat rejection), Insulation System Cost, Manufacturability, Reliability, and Operational Flexibility. The result was that a trade between reliability and mass was clearly identified. Systems with high mass, also had high perceived reliability; whereas, systems with lower mass and power had a much lower perceived reliability. In the end, the numerical trades of these systems showed nominally identical rankings. As a result it is recommended that NASA focus its Martian insulation development activities on demonstrating and improving the reliability of the lightweight identified systems.

Soft vacuum↗

NASA NTRSDate not supplied

Cryogenic Insulation Solutions for the Surface of Mars with Its Unique Environments

The surface of Mars provides unique challenges for cryogenic insulation systems and for cryogenic spacecraft traveling there. In order to store cryogenic fluids for propulsion, life support, and other applications on the surface of Mars one must protect the insulation from the array of unique environmental factors that are present. Travel to Mars is a very energy intensive endeavor and landing on the surface requires launching over 200 kg of propellant and spacecraft per kilogram landed. As such, high performance, lightweight insulations are needed for cryogenic systems to be used on the surface. Traditional spacecraft use multilayer insulation that works well in a vacuum, but Mars has an atmospheric of pressure approximately 7 torr, consisting of approximately 95 % carbon dioxide. Based on analysis and trade studies NASA has shown that the mass savings from the higher performance of multilayer insulation with a vacuum jacket saved several hundred kilograms of mass for a typical human Mars ascent stage. Thus NASA, along with several contractors, have been developing a lightweight vacuum jacketed system for the 7 torr environment. This lightweight vacuum jacketed system must survive launch from earth, travel to Mars, and on the surface for several years. On the surface, it must be able to survive landing, natural environmental occurrences such as dust storms, and temperature cycling with minimal if any human maintenance. The insulation systems under development have been exposed to an array of tests to demonstrate their capability to survive these environments while still providing the high performance required to meet mission needs.

Cryogenic Fluid Management↗

NASA NTRS2022

A Novel Approach to Solve Forward/Inverse Problems in Remote Sensing Applications

Inversion of electromagnetic (EM) signals reflected from or transmitted through a medium, or emitted by it due to internal sources can be used to investigate the optical and physical properties of a variety of scattering/absorbing/emitting materials. Such media encompass planetary atmospheres and surfaces (including water/snow/ice), and plant canopies. In many situations the signals emerging from such media can be described by a linear transport equation which in the case of EM radiation is the radiative transfer equation (RTE). Solutions of the RTE can be used as a forward model to solve the inverse problem to determine the medium state parameters giving rise to the emergent (reflected/transmitted/emitted) EM signals. A novel method is developed to determine layer-by-layer contributions to the emergent signals from such stratified, multilayered media based on the solution of the pertinent RTE. As a specific example of how this approach may be applied, the radiation reflected from a multilayered atmosphere is used to solve the problem relevant for EM probing by a space-based lidar system. The solutions agree with those obtained using the standard lidar approach for situations in which single scattering prevails, but this novel approach also yields reliable results for optically thick, multiple scattering aerosol and cloud layers that cannot be provided by the traditional lidar approach.

forward modeling↗

DOE OSTI2020

Alkali resistant optical coatings for alkali lasers and methods of production thereof

In one embodiment, a method for forming an alkali resistant coating includes forming a first oxide material above a substrate and forming a second oxide material above the first oxide material to form a multilayer dielectric coating, wherein the second oxide material is on a side of the multilayer dielectric coating for contacting an alkali. In another embodiment, a method for forming an alkali resistant coating includes forming two or more alternating layers of high and low refractive index oxide materials above a substrate, wherein an innermost layer of the two or more alternating layers is on an alkali-contacting side of the alkali resistant coating, and wherein the innermost layer of the two or more alternating layers comprises at least one of: alumina, zirconia, and hafnia.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Curvature-mediated spin textures in magnetic multi-layered nanotubes

The scientific and technological exploration of artificially designed three-dimensional magnetic nanostructures opens the path to exciting novel physical phenomena, originating from the increased complexity in spin textures, topology, and frustration in three dimensions. Theory predicts that the equilibrium magnetic ground state of two-dimensional systems which reflects the competition between symmetric (Heisenberg) and antisymmetric (Dzyaloshinskii-Moriya interaction (DMI)) exchange interaction is significantly modified on curved surfaces when the radius of local curvature becomes comparable to fundamental magnetic length scales. Here, we present an experimental study of the spin texture in an 8 nm thin magnetic multilayer with growth-induced in-plane anisotropy and DMI deposited onto the curved surface of a 1.8 {\mu}m long non-magnetic carbon nanowire with a 67 nm radius. Using magnetic soft x-ray tomography the three-dimensional spin configuration in this nanotube was retrieved with about 30nm spatial resolution. The transition between two vortex configurations on the two ends of the nanotube with opposite circulation occurs through a domain wall that is aligned at an inclined angle relative to the wire axis. Three-dimensional micromagnetic simulations support the experimental observations and represent a visualization of the curvature-mediated DMI. They also allow a quantitative estimate of the DMI value for the magnetic multilayered nanotube.

Josten, Elisabeth↗

DOE OSTI2021

Exciton management in organic photovoltaic multi-donor energy cascades

Disclosed herein are organic photosensitive optoelectronic devices, such as organic photovoltaics, including a photoactive region, wherein the photoactive region contains an energy-cascading multilayer donor region. The energy-cascading multilayer donor region may drive exciton transfer from an anode to a dissociating interface while reducing exciton quenching, improving overlap with the solar spectrum, and minimizing polaron pair recombination, resulting in improved device performance.

Forrest, Stephen R.↗

DOE OSTI2023

Measurements of Magnetic Field Penetration of Materials for Superconducting Radiofrequency Cavities

Superconducting Radio Frequency (SRF) cavities used in particle accelerators are typically formed from or coated with superconducting materials. Currently high purity niobium is the material of choice for SRF cavities which have been optimized to operate near their theoretical field limits. This brings about the need for significant R&D efforts to develop next generation superconducting materials which could outperform Nb and keep up with the demands of new accelerator facilities. To achieve high quality factors and accelerating gradients, the cavity material should be able to remain in the superconducting Meissner state under high RF magnetic field without penetration of quantized magnetic vortices through the cavity wall. Therefore, the magnetic field at which vortices penetrate in a supercon- ductor is one of the key parameters of merit of SRF cavities. Techniques to measure the onset of magnetic field penetration on thin film samples need to be developed to mitigate the issues with the conventional magnetometry measurements which are strongly influenced by the film orientation and shape and edge effects. The applied magnetic field is also needed to be parallel to the one side of the superconductor to resemble the magnetic field profile at the surface of the SRF cavities operating at fundamental accelerating mode. In this work we report the development of an experimental setup called Magnetic Field Penetration (MFP) magnetometer to measure the field of full flux penetration through bulk, thin films and multilayered superconductors. Our system combines a small superconducting solenoid which can generate the magnetic field up to 500 mT at the sample surface and three Hall probes to detect the full flux penetration through the planner superconductor with 2 inch diameter. This setup was used to study alternative materials which could potentially outperform niobium, as well as SIS multilayer coatings on niobium.

Senevirathne, Iresha↗

DOE OSTI2024

High-data throughput reconfigurable computing platform

A reconfigurable computing platform includes a reconfigurable computing device, electro-optical transceiver, and first voltage converter disposed on a multilayer board. The electro-optical transceiver converts an optical signal at least one of to and from an electrical signal, and the electrical signal is operatively coupled to the reconfigurable computing device. The electro-optical transceiver is disposed in proximity to the reconfigurable computing device, and the first voltage converter is operatively coupled to a common voltage distributed around a periphery of the multilayer board. The first voltage converter converts the common voltage to a first operating voltage, and the first voltage converter is disposed in proximity to the reconfigurable computing device. The first operating voltage is provided to the reconfigurable computing device as a first power source. A reconfigurable computing system includes a plurality of reconfigurable computing platforms operatively coupled together using an optical signal. A corresponding method of providing a reconfigurable computing platform is also disclosed.

Tang, Shaochun↗

NASA NTRS2016

Performance of ASTRO-H Hard X-Ray Telescope (HXT)

The Japanese X-ray Astronomy Satellite, Hitomi (ASTRO-H) carries hard X-ray imaging system, covering the energy band from 5 keV to 80 keV. The hard X-ray imaging system consists of two hard X-ray telescopes (HXT) and two hard X-ray imagers (HXI). The HXT employs tightly-nested, conically-approximated thin foil Wolter-I optics. The mirror surfaces of HXT were coated with PtC depth-graded multilayers. We carried out ground calibrations of HXTs at the synchrotron radiation facility SPring-8 BL20B2 in Japan, and found that total effective area of two HXTs was about 350 sq cm at 30 keV, and the half power diameter of HXT was about 1.9. After the launch of Hitomi, Hitomi observed several targets during the initial functional verification of the onboard instruments. The Hitomi software and calibration team (SCT) provided the Hitomis data of G21.5-0.9, a pulsar wind nebula, to the hardware team for the purpose of the instrument calibration. Through the analysis of the in-flight data, we have confirmed that the X-ray performance of HXTs in orbit was consistent with that estimated by the ground calibrations.

hard X-ray telescope↗

DOE OSTI2024

Analysis and Design for Sustainable Circularity of Barrier Films Used in Sheet Molding Composites Production

Sheet molding composites (SMC) are thermoset based molding compounds with a global market size of USD 2.1 billion in 2020. SMC is usually processed with multilayer barrier/carrier films to prevent emissions from volatile organic compounds (VOC). The plastic barriers are separated from SMC after the curing process and discarded. To illustrate the high consumption volume of SMC barrier/carrier films, Kohler Co., a company which uses SMC in their bath and showering product lines, alone generates over 1M lb/year of SMC barrier/carrier film waste. Therefore, high amount of SMC barrier/carrier film plastic waste creates a great opportunity for reusing, recycling, or valorization at its end of life. This can be achieved through transition from a linear to a circular supply chain design. However, this transition will not be feasible without overcoming the technical and economic barriers. This project aims to tackle this by making the film circular. Different end of life alternatives will be evaluated experimentally. The reusability of the film will be studied through applying different mechanical and solvent cleaning techniques. The operability concerns regarding the utilization of the cleaned film for long run operations will be addressed by thermally stitching the film. Pelletizing of the cleaned film will also be investigated as a viable technique for recycling or downcycling of the film as molded products. In addition to technical barriers, designing a sustainable circular supply chain for SMC carrier film products requires uncovering the collaboration opportunities between suppliers and users at different stages of the value chain to expand its use to other products. These opportunities will be investigated by finding companies willing to buy or treat the plastic film waste. Finally, the economic viability and environmental impacts of these circular design alternatives will be evaluated through techno-economic assessment (TEA) and life cycle analysis (LCA). Techno-economic and life cycle inventory data for various pathways will also be made available as one of the main outcomes of this project. Preliminary LCA results indicate that the current SMC film supply chain (base case) emits 5.81 tonne CO2 eq. and consumes 104 GJ energy per tonne of SMC film. It is estimated that alternative circular pathways result in 14-20% less CO2 emissions and 34-44% reduction in embodied energy. This project will develop a tool to analyze the circularity and sustainability of hundreds of combinations of alternatives in different life cycle stages. Users of this tool will be able to choose the best combination among these alternatives with respect to the selected economic, environmental and circularity objectives.

circular economy↗

DOE OSTI2020

Design of 3D Oxide–Metal Hybrid Metamaterial for Tailorable Light–Matter Interactions in Visible and Near-Infrared Region

Dielectric–metallic hybrid metamaterials exhibit extraordinary optical properties due to the light–matter interactions at the dielectric–metallic interfaces. The ability in precision control of the light–matter interactions in nanoscale is key to tailor the optical properties of hybrid metamaterials. In this work, a complex 3D framework of multilayered self-assembled BaTiO 3 (BTO)-Au hybrid thin films is demonstrated with such precision control of the light–matter interaction in nanoscale. Here, unique “bamboo-like” Au nanostructures are formed via the bilayer and trilayer stacking of BTO-Au hybrid layers with interlayers of SrTiO 3 , CeO 2 , or MgO. Different film strain states introduced by the three interlayers result in variable diameter and density of Au nanopillars. Both simulated and experimental optical data demonstrate the localized surface plasmon resonance change and hyperbolic dispersion wavelength shift in visible to near-infrared because of the effective tuning of the Au nanopillar aspect ratio and free electron density. The highly tunable optical properties along with the ferroelectric behavior and thermal robustness of the 3D hybrid film enable it to be a great candidate for multifunctional applications. This study demonstrates a unique 3D approach for precision optical property tuning and combined functionalities in oxide–metal metamaterial systems toward future integrated photonic and electronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Estimation of the Surface Fluxes for Heat and Momentum in Unstable Conditions with Machine Learning and Similarity Approaches for the LAFE Data Set

Abstract Measurements of three flux towers operated during the land atmosphere feedback experiment (LAFE) are used to investigate relationships between surface fluxes and variables of the land–atmosphere system. We study these relations by means of two machine learning (ML) techniques: multilayer perceptrons (MLP) and extreme gradient boosting (XGB). We compare their flux derivation performance with Monin–Obukhov similarity theory (MOST) and a similarity relationship using the bulk Richardson number (BRN). The ML approaches outperform MOST and BRN. Best agreement with the observations is achieved for the friction velocity. For the sensible heat flux and even more so for the latent heat flux, MOST and BRN deviate from the observations while MLP and XGB yield more accurate predictions. Using MOST and BRN for latent heat flux, the root mean square errors (RMSE) are 107 Wm $$^{-2}$$ - 2 and 121 Wm $$^{-2}$$ - 2 , respectively, as well as the intercepts of the regression lines are $$\approx 110$$ ≈ 110 Wm $$^{-2}$$ - 2 . For the ML methods, the RMSEs reduce to 31 Wm $$^{-2}$$ - 2 for MLP and 33 Wm $$^{-2}$$ - 2 for XGB as well as the intercepts to just 4 Wm $$^{-2}$$ - 2 for MLP and $$-1$$ - 1 Wm $$^{-2}$$ - 2 for XGB with slopes of the regression lines close to 1, respectively. These results indicate significant deficiencies of MOST and BRN, particularly for the derivation of the latent heat flux. In fact, in contrast to the established theories, feature importance weighting demonstrates that the ML methods base their improved derivations on net radiation, the incoming and outgoing shortwave radiations, the air temperature gradient, and the available water contents, but not on the water vapor gradient. The results imply that further studies of surface fluxes and other turbulent variables with ML techniques provide great promise for deriving advanced flux parameterizations and their implementation in land–atmosphere system models.

54 ENVIRONMENTAL SCIENCES↗