Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “cracking temperature”

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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Elucidating microstructural evolution and hardness variation across friction self-piercing riveted Al-7055 using synchrotron X-ray scattering and advanced microscopy techniques

Friction self-piercing riveting (FSPR) is a unique hybrid joining technique that combines the advantages of mechanical interlocking, frictional heat, and solid-state joining (if metallurgically compatible) to produce crack free joints in high strength and/or low-ductility alloys at room temperature. Here, in the current study, Al-7055 sheets were joined using FSPR for lightweight automotive applications and significant microhardness variations were observed across the joint cross-section. A detailed microstructural characterization at multiple length scales was carried out using advanced electron microscopy and X-ray scattering techniques to provide a fundamental understanding of the process-structure-property relationships. The relative contributions of microstructural characteristics at various length scales (i.e., grain size, dislocation density, solute concentration, precipitate nature) to strengthening were estimated using existent formulations (i.e., Hall-Petch, Taylor, precipitate bypass/shear equations) and correlated to the observed microhardness values across different regions. Small-angle X-ray scattering and scanning transmission electron microscopy revealed significant changes in the size and volume fraction of precipitate species, i.e., GP-I Zones, η′, and Mg/Zn solute co-clusters, depending on the process region. It was observed that the dissolution of the small η′/GP-I zones (T ∼ 150–200 °C) in the heat-affected zone were the key reason for the hardness drop. Further, it was shown that solid-solution, dislocation, grain size and solute co-cluster strengthening played a key role in the thermo-mechanically affected zone and grain-refined zone (GRZ). Finally, these observations were leveraged along with the Zener-Holloman relationship and grain size in the GRZ to estimate the peak joining temperature of the GRZ (∼ 350 °C) near the steel rivet.

aluminum 7xxx alloy↗
DOE OSTI2025

Self-healable Copolymer Composites for Extended Service H 2 Dispensing Hoses

In this project, we designed, synthesized and fabricated using X-winder technologies precommercialized novel, self-healingable commodity copolymer fiber-reinforced composites to extend the H 2 hose service life beyond the current target of 1000 fills. These studies demonstrated that these composites are able to withstand over 25,000 damage-repair cycles, which was the main objective of the proposed project, in the temperature range of -40 to +80 °C under variable pressures. When micro-cracks are formed after about 1,000 cycles/fueling per hose in the inner composite layer, these micro-cracks self-heal, thus extending the lifetime of a prototype inner layer of the hose. These composites were tested by exposure to H 2 fuel and demonstrated the ability to recover from mechanical damage. Thermomechanical testing combined with analysis of the stress and strain fields across the cross-section of the inner layer composite hoses also identified the ring-like stresses on the edge of inner layers arising from changes of the fiber winding angle directions from +45° to -45°. The developed novel concept that self-healing commodity copolymers can be used in the development of prototype composites for the extended service of H 2 dispensing hoses will have major implications for other energy-related technologies, where the extended service life in harsh environments is expected. In this project, we optimized, validated, and demonstrated novel copolymer fiber-reinforced composites for H 2 dispensing hose applications, which can be utilized in future manufacturing using commodity materials. The estimated cost of materials (exluding labor) is in the range of < $1.0/ft.

08 HYDROGEN↗
DOE OSTI2023

Thermal Analysis of the SIRIUS3 Nuclear Propulsion Fuel Calibration Experiment

NASA is considering Nuclear Thermal Propulsion (NTP) for long range extraterrestrial missions; these engines eject hot hydrogen gas heated by a nuclear reactor for rocket thrust. To economize the use of hydrogen to the greatest extent possible, the NTP engines will be expected to, in a very short time (i.e., on the order of a minute or less), go from warm$(\sim 300 K)$ zero power conditions to full operational power, with a coolant outlet temperature on the order of 2700–3000 K \cite{en15176181}. These conditions will introduce significant thermomechanical stresses on the NTP fuel. The objective of the SIRIUS series of experiments is to examine the performance of candidate NTP fuel materials when subjected to temperature ramp rates that are prototypical of NTP system startup and operation. The SIRIUS experiments are a series of experiments that will be irradiated in the TREAT reactor and are subjected to power ramps and cycles that are prototypical for NTP operation. The experiments will be accomplished by executing a series of shaped transients on the SIRIUS specimens while collecting in situ specimen temperature data. These tests will determine whether operational startup ramps and peak temperatures will result in detrimental fuel performance phenomena (i.e. fuel deformation, fragmentation and cracking) To this end, INL has been evaluating a number of SIRIUS experiments, and these evaluations include thermal analysis of the SIRIUS experiments. Thermal analysis were performed for the calibration irradiation of the SIRIUS-3 experiment, and the focus of this memo is to document the results from the calibration irradiation thermal analysis. The thermal analysis reveals that radiation heat emission of the outer fuel elements and conduction to different metal components such as the molybdenum element tubes remove significant quantities of heat from the fuel element specimen, and future experiment designs need to consider these heat transfer mechanics. This paper begins with a brief experiment overview with a discussion of the fuel sample and experiment configuration. The experiment and model description section is followed by a set of results with a brief discussion, and finally the memo concludes with suggestion for future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Engineering metal-oxide interface by depositing ZrO 2 overcoating on Ni/Al 2 O 3 for dry reforming of methane

Zirconium oxide (ZrO 2 ) was deposited onto Ni/Al 2 O 3 catalyst as overcoating by atomic layer deposition (ALD) for dry reforming of methane (DRM). High-temperature heating during H-2-reduction could transform the ALD-prepared ZrO 2 thin film to tetragonal phase and crack the encapsulating layer on Ni sites, which constructed a beneficial Ni-ZrO x interface. Here, interfacial surface oxygen vacancies on ZrO 2 overcoating were induced by the partial reduction of ZrO 2 surface during high-temperature H 2 reduction, with the assistance of Ni. During DRM, the interfacial oxygen vacancies enhanced CO 2 activation by dissociating CO 2 and releasing active O, thereby limiting carbon formation. For DRM at 700 °C and 800 °C, Ni/Al 2 O 3 with 5 cycles of ZrO 2 ALD overcoating enhanced both activity and stability significantly. For a 100-h DRM test at 600 °C, no deactivation was observed for the Ni/Al 2 O 3 catalyst with 10 cycles of ZrO 2 ALD overcoating, as compared to 59% relative activity loss of Ni/Al 2 O 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Application of C ( t )-Integral Solutions in Extending ASME BPVC Section XI Division 2 Code Case N-934 for Transient Creep Crack Growth

Creep crack growth is a phenomenon which arises in damaged metallic structures under combined primary and secondary loads in the creep regime. The High Temperature Flaw Evaluation Code Committee of the American Society of Mechanical Engineers Boiler and Pressure Vessel Code (BPVC) is evaluating methods in extending Code Case N-934 to capture transient creep crack growth. Here, this paper provides context and basic examples on the selected approach to transient creep crack growth methods based on the C(t)-integral. The basis for selected C(t)-integral solution as analytical method is established, including an overview of its derivation. Practical assessments of a crack growing under creep conditions in a realistic component are conducted to illustrate the analytical approach. Additional considerations in the application of the analytical methods and limitations are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Understanding failure in austenitic steels: Key considerations for molten salt storage in CSP applications

Owing to their excellent properties, austenitic stainless steels are extensively used in boilers, furnaces, molten salt tanks, and other applications that are subjected to extreme mechanical loads and high-temperature conditions. Their high corrosion and creep resistance make them suitable for high-temperature operating environments. Additionally, good fatigue resistance and favorable mechanical and visual properties are essential. However, the premature failure of several components at elevated temperatures has been previously reported. Although the failure analysis of components in service is complex, processes such as cold work and welding have been identified as contributing factors to the performance degradation of these steels. This study aims to analyze the various documented failure modes and mechanisms in austenitic steels, including creep, cracking, stress relaxation cracking, and fatigue, to better understand the multi-objective design requirements for these alloys as structural materials for high-temperature molten salt tanks in Concentrating Solar Power (CSP) plants. Stabilized austenitic grades, such as AISI 347H, demonstrate superior resistance to creep and corrosion-related degradation when compared to non-stabilized grades like AISI 316L at temperatures relevant to concentrated solar power (CSP) applications. In contrast, nickel-based alloys offer enhanced corrosion resistance, albeit at a higher cost. This review underscores that creep, stress relaxation cracking, and thermo-mechanical fatigue are the predominant long-term failure risks in CSP hot tanks.

14 SOLAR ENERGY↗
DOE OSTI2023

Four-dimensional microstructurally small fatigue crack growth in cyclically loaded nickel superalloy specimen

Here, we nondestructively image a low-solvus high refractory (LSHR) nickel base specimen microstructure during cyclic loading to characterize crack propagation during the microstructurally small crack (MSC) growth regime. Micro-computed tomography (uCT) is used to characterize the material density and identify crack interfaces, while high-energy diffraction microscopy (HEDM) provides snapshots of the microstructural orientation field changes. From these measurements, data are computationally reconstructed and coregistered to describe the specimen’s configuration before load, before crack nucleation, and throughout the crack propagation/loading process. An MSC forms at a FIB-cut notch, which was previously placed to concentrate stress at the center of the specimen gauge, and propagates along a facet parallel to the local {1 1 1} crystallographic plane. Analysis of available crystallographic slip directions and measured point-to-point disorientation axes indicate probable single and coplanar slip activity along FCC octahedral planes within this region. Similar analyses of other crack propagation facets reveal generally slower growth along directions favoring zig-zag cross and codirectional cross slip, which are often disfavored at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Cluster Dynamics Simulations of Intra-Granular Fission Gas Bubble Size and Pressure Evolution in UO 2

Fission gases such as xenon (Xe) play a critical role in determining the behavior and response of nuclear fuel. Given that Xe has little solubility in UO 2 , it accumulates and forms bubbles, which significantly impact fuel performance. Intra- and inter-granular bubble nucleation and growth can lead to fuel swelling, and once bubbles interconnect at grain boundaries, fission gas can be released into the plenum. At low temperatures, limited uranium vacancy mobility can restrict swelling, therefore causing the bubbles to become highly pressurized. Consequently, this can induce micro-cracking, promote fission gas release (increasing the likelihood of cladding failure), and even lead to fuel pulverization under accident conditions such as a loss of coolant accident. As bubble evolution is strongly influenced by local temperature and fission rate, markedly different behavior occurs across the radial profile of the fuel pellet. Capturing the mechanisms that underpin bubble evolution is therefore important to predict these behaviors in the fuel. Previous models describing important mechanisms informed by lower length scale simulations have been developed under the NEAMS program. These can describe the evolution of a single bubble type (i.e., single value for radius and pressure) at each position in the pellet, for instance using the Centipede cluster dynamic code. However, in reality, a full distribution in bubble sizes and pressures exists within the microstructure at a given position in the pellet. To address this the cluster dynamics code Xolotl, which can predict Xe and vacancy phase space (i.e., bubble distributions) for intra-granular bubbles, has been used before. Prior work benchmarked the Xolotl code against the Centipede cluster dynamics code to ensure compatibility and to verify that mobile defect properties are adequately transferred between the two codes, along with some physics improvements. In this work, we go further by introducing a physics-based set of improvements that will allow us to accurately predict bubble size distributions and internal bubble pressures under representative UO 2 irradiation conditions. The improvements include (i) coupling bubble-defect reaction energies to a virial equation of state (EOS), (ii) including a bubble surface tension contribution, (iii) incorporating radiation-induced re-solution of Xe and vacancies, (iv) enabling pressure-driven dislocation loop punching through an effective emission of interstitial clusters informed by interstitial loop energetics, (v) accounting for radiation induced athermal diffusion of Xe, and (vi) implementing a Booth-type grain boundary sink representation for all mobile defects and defect clusters. After these modifications, we observe good agreement of Xolotl fission gas bubble size and concentration predictions with legacy experimental measurements. Additionally, it allows the distribution of Xe bubble pressures and radius to also be predicted and compared to data produced through the Advanced Fuels Campaign (AFC) program. Here, we have done this by running simulations under conditions similar to the AFC post-irradiation examination (PIE) samples irradiated at North Anna 2 light water reactor (LWR). Our results shows excellent agreement with these experimental measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Conformal PEDOT Coating Enables Ultra-High-Voltage and High-Temperature Operation for Single-Crystal Ni-Rich Cathodes

Single-crystal Ni-rich Li[Ni x Mn y Co 1-x-y ]O 2 (SC-NMC) cathodes represent a promising approach to mitigate the cracking issue of conventional polycrystalline cathodes. However, many reported SC-NMC cathodes still suffer from unsatisfactory cycling stability, particularly under high charge cutoff voltage and/or elevated temperature. Herein, we report an ultraconformal and durable poly(3,4-ethylenedioxythiophene) (PEDOT) coating for SC-NMC cathodes using an oxidative chemical vapor deposition (oCVD) technique, which significantly improves their high-voltage (4.6 V) and high-temperature operation resiliency. The PEDOT coated SC LiNi 0.83 Mn 0.1 Co 0.07 O 2 (SC-NMC83) delivers an impressive capacity retention rate of 96.7% and 89.5% after 100 and 200 cycles, respectively. Significantly, even after calendar aging at 45 degrees C and 4.6 V, the coated cathode can still retain 85.3% (in comparison with 59.6% for the bare one) of the initial capacity after 100 cycles at a 0.5 C rate. Synchrotron X-ray experiments and interface characterization collectively reveal that the conformal PEDOT coating not only effectively stabilizes the crystallographic structure and maintains the integrity of the particles but also significantly suppresses the electrolyte's corrosion, resulting in improved electrochemical/thermal stability. Our findings highlight the promise of an oCVD PEDOT coating for single-crystal Ni-rich cathodes to meet the grand challenge of high-energy batteries under extreme conditions.

25 ENERGY STORAGE↗
DOE OSTI2022

Canister Helium Leak Detection Based on Temperature Information Using RAMM (Final CRADA Report)

The performance of RAMM-TM in detecting gas leakage from a canister with a small, simulated chloride-induced stress corrosion crack has been demonstrated in a series of experiments conducted at CRIEPI by using a 1/4.5- scale model cask. Leakage of both helium and air from a canister was detected within hours after the start of the leakage. The change in surface temperatures at the top and bottom of the canister (ΔTBT) during gas leakage (depressurization) triggered automatic alarms, providing a sound basis for early detection of gas leakage from the canister. This methodology would enable consequence management through the implementation of mitigatory actions to continue effective aging management, to reduce risks to public safety and health, and to protect the environment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Microstructure and mechanical properties of ultrasonic spot welding of AA7075-T6 and A380 casting aluminum alloy

Ultrasonic spot welding (USW) was employed to join AA7075-T6 and casting Al alloy A380. Under a constant welding power, the influence of the welding time duration (from 1 s to 3 s) on peak temperature, microstructure, hardness, and mechanical strength of the joints were studied. It was found that the peak temperature increased with welding time. A sound solid-state metallurgical bonding was obtained at the joint interface. The cracks occurred at the edge of the joints were eventually eliminated as the welding time increased. A layer of refined grains formed in A380 adjacent to the bonding line. Further, hardness reduction occurred in AA7075 at the joint interface and the degree of hardness reduction and the volume increased with the peak temperature. By increasing welding time, lap shear tensile tests show that the peak load increased from 5.3 kN to 6.55 kN. The corresponding interfacial shear strength ranged from 96.29 MPa to 99.72 MPa, lower than the shear strength of both base materials (331 MPa for AA7075 and 185 MPa for A380). All joint samples exhibited interfacial fracture after lap shear tensile testing, with a thin layer of A380 remnant attached to AA7075 at the center of the fractured surface.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Demonstration of Complete Recycling Processes of Reversible Epoxies Using Solar Energy Conversion

Reversible epoxies using the Diels–Alder chemistry enables recycling processes through depolymerizing the polymer at higher temperature and then repolymerizing upon cooling. Compared to conventional bulk heating, photothermal heating can save time and resource and, consequently, reduce costs to reach an elevated temperature for recycling processes of the reversible epoxies. In previous studies, self‐healing of cracks and reattachments of two broken pieces have been presented using a laser; however, recycling of a sample as a whole is not feasible by using such a point light source. Herein, complete recycling processes are demonstrated utilizing an area light source, i.e., sunlight. Reversible epoxies are incorporated with carbon black and refractory plasmonic titanium nitride nanoparticles (NPs). Under concentrated (10 times) sunlight, they can generate sufficient heat (≈140 °C) to completely liquefy, reprocess, and reshape the samples multiple times. Recycling processes are validated by evaluation of mechanical properties for each cycle. Using an integrated experimental and theoretical approach, photothermal performance is investigated in terms of the dispersion and loading of photothermal NPs in the matrix, as well as the sample thickness. In this study, an insight is provided into the design of polymer/photothermal nanomaterial composites which can be sustainably recycled using abundant solar energy.

14 SOLAR ENERGY↗
DOE OSTI2022

A Cable Condition Monitoring Strategy for Safe and Reliable Plant Operation

Electrical cables provide essential functions, such as delivery of power or instrumentation signals for monitoring systems. Most cables installed in industrial applications are constructed with organic polymer insulations that can become brittle, crack, or degrade over time from exposure to harsh environmental conditions, such as elevated temperatures, moisture, vibration, mechanical shock, and radiation. This paper describes an overall strategy for assessing the health and managing the aging of cables during the operating life of an industrial facility. This strategy involves performing condition assessments and monitoring of electrical cables using both in situ and laboratory testing techniques. It includes in situ testing to identify anomalies in the circuits, such as degraded terminations, splices, connections, and degraded sections of cable insulation, as well as as-found evaluations to determine the current condition of installed cables. Furthermore, these cable condition evaluations provide important information about the current state of the cable circuits. Moreover, the test results can be used to trend/monitor age-related degradation and estimate the remaining useful life of installed cables.

36 MATERIALS SCIENCE↗
DOE OSTI2024

On the length scale and rate-dependent mechanical behavior of monolithic (oxy)sulfidic glassy solid-state electrolytes

In the controlled atmosphere of a dedicated glove box, nanoindentation performed with a diamond Berkovich indenter tip has been used to examine the mechanical behavior of three (oxy)sulfide solid-state electrolytes (SSEs), 70Li 2 S·(30–x)P 2 S 5 ·xP 2 O 5 (x = 0, 2, and 5). At a drive frequency of 120 Hz, the elastic modulus is found to be predominantly depth independent over the range of 100 nm to 1 μm and generally insensitive to the varying mol fraction of oxygen (0, 2, and 5%) as well as the imposed strain rates of 0.025, 0.05, and 0.1 1/s. All three SSEs exhibit significant room-temperature creep. Strain burst activity observed during loading (potentially representative of pore collapse or cracking) is attenuated with the addition of oxygen. The hardness is found to be insensitive to the imposed strain rates but varying with depth and oxygen content. Furthermore, the highest oxygen concentration yields the lowest hardness and strongest depth dependence.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Solving Recent Challenges for Wrought Ni-Base Superalloys

This paper reviews the status of technology in design and manufacture of new wrought 21 polycrystalline Ni-base superalloys for critical engineering applications. There is a strong 22 motivation to develop new alloys that are capable of operating at higher temperatures to 23 realise improvements in thermal efficiency, which are necessary to achieve environmental 24 targets for reduced emissions of harmful green-house gases. From the aerospace sector, 25 the development of new powder metallurgy and ingot metallurgy alloys are discussed for 26 disk rotor and static applications. New compositions for powder metallurgy contain about 27 50-55% of gamma prime (γ') strengthening precipitates to ensure components operate 28 successfully at temperatures up to 788°C (1450°F). In contrast, new compositions for ingot 29 metallurgy aim to occupy a design space in temperature capability between Alloy 718 and 30 current powder alloys that are in-service, and show levels of γ' of about 30-44%. The focus 31 in developing these alloys was design for manufacturability. To complement the aerospace 32 developments, a review of work to understand the suitability of candidate alloys for multiple 33 applications in Advanced-Ultra Supercritical (AUSC) power plants has been undertaken by 34 Detrois, Jablonski and Hawk from the National Energy Technology Laboratory. In these 35 power plants, steam temperatures are required to reach 700-760°C. The common thread is 36 to develop alloys that demonstrate a combination of high temperature properties, which are 37 reliant on both the alloy composition and microstructure and can be produced readily at the 38 right price. For the AUSC applications, the emphasis is on high temperature strength, long 39 term creep life, phase stability, oxidation resistance and robust welding for fabrications. 40 Whereas for powder disk rotors in aircraft engines, the priority is enhanced resistance to 41 time dependent crack growth, phase stability and resistance to environmental damage, while 42 extending the current strength levels, which are shown by existing alloys, to higher 43 temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Properties and reaction mechanism of phosphoric acid activated metakaolin geopolymer at varied curing temperatures

Reaction mechanism of phosphoric activated metakaolin is studied by techniques of calorimetry, ICP-OES, FTIR and NMR taking curing temperature and [H{sub 3}PO{sub 4}] as variables. A two-stage curing method including pre-curing at 40 °C for 24 h and second curing at 60/80 °C for another 24 h effectively mitigates thermal-cracking of the obtained silico-aluminate phosphate (SAP) samples, whose maximum compressive strength reaches 120 MPa. Dealumination of metakaolin in H{sub 3}PO{sub 4} solution produces low aluminate-containing silicate units and subsequently condensation of silicate tetrahedrons occurs. Higher temperature and H{sub 3}PO{sub 4} concentration accelerate the two processes. After complete reaction, A{sub VI} structure from metakaolin disappears and the dissolved Al preferably forms Al{sub VI}-O-P units. During reaction, metastable P-O-P intermediate appears in SAPs with higher P/Al ratio and finally transforms into Al-O-P structure upon PO{sub 4}{sup 3−} consumption. Phosphate units as P(OAl){sub x}(H{sub 2}O){sub 4-x} are connected with Si or Al structure units. Major structural units of the SAPs include Al-O-P, Si-O-P, Si-O-Si, and Si-O-Al.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Overview of advanced plasma-facing materials testing for Fusion Pilot Plants at DIII-D

Characterization and testing of advanced plasma-facing materials (PFMs) for Fusion Pilot Plants (FPP) is being conducted at the DIII-D National Fusion Facility through the ongoing two-year FPP Candidate Materials Thrust. Year one tested 17 novel materials utilizing the Divertor Materials Evaluation System (DiMES), with samples analyzed pre- and post-experiment via SEM, EDS, and confocal microscopy. Repeatable reference discharges were developed to ensure uniformity between experiments, including a new strike-point rastering scenario to provide more uniform heat/particle flux across DiMES during ELMing H-mode discharges. Various sample geometries and temperatures were used to achieve FPP-relevant conditions, including samples angled 10° towards the incident plasma flux and pre-heating up to 500 °C. The first exposure of liquid lithium (Li) capillary porous structures in a tokamak demonstrated uniform emission of Li vapor and suppression of Li droplets in H-mode when preheated to 350 °C. Dispersoid-strengthened W with 1 wt% TaC, TiC, and ZrC exposed to H-mode showed cracking and dispersoid ejection for all varieties except TiC, providing a clear down-selection. Ultra-high temperature ceramic materials TiB 2 and ZrB 2 showed minimal degradation under L-mode exposure. Silicon carbide (SiC) fiber composites showed arcing along edges, while CVD SiC remained pristine. Atmospheric plasma-sprayed W and SiC coatings endured H-mode exposure without macroscopic delamination; SiC exhibited granular ejection, while W showed increased outgassing. Additional W-based alloys were stress tested in H-mode, including Ni-based W heavy alloys, W f SiC f /W composites, W multi-principle element alloys, and functionally-graded W/SiC, to varying degrees of success.

DIII-D↗
DOE OSTI2026

Multi‐Scale Model‐Informed Deep Learning for Plasma‐Nanoparticle Interaction

The Overarching Goal of this proposed research is to understand and quantitively determine the interactions between non-thermal plasma (hot electrons, reactive radicals, vibrationally excited species) and surface reactions on influencing the activity and selectivity of the desired reactions via developing multi-scale model informed deep learning algorithm. Investigating non-thermal plasma-surface interaction is feasible due to the low bulk temperature in the discharge region. To investigate the role of plasma-nanoparticle interaction on enhancing the reaction kinetics, we will focus on ammonia cracking to generate clean hydrogen over earth-abundant, non-critical metallic nanoparticles, which is of great significance for decarbonization. We hypothesize that (1) reactive radicals interacting with surface reaction species via Eley–Rideal mechanism will significantly lower the energetics of the potential rate-limiting step of nitrogen formation; (2) the surface will be charged heterogeneously under non-thermal plasma conditions and the charged site will lower the energetics of ammonia cracking through Langmuir– Hinshelwood mechanism; (3) vibrationally excited ammonia will further promote the initial N-H bond cleavage. To access the hypothesis, we will (1) reveal the surface charge effects on tunning the reaction energetics via interpretable, physics-informed deep learning accelerated density functional theory (DFT) calculations; (2) determine the reactive radicals interacting with surface reaction species on tuning the reaction energetics via DFT; (3) reveal the surface charge effects on tunning the reaction energetics via DFT and deep learning models, (4) quantify how vibrationally excited species, reactive radicals, and surface charging effects on enhancing the catalysis via developing DFT-based microkinetic modeling (MKM) and active learning. Deep and active learning of plasma-nanoparticle interactions effects on enhancing ammonia cracking to generate hydrogen represents a new paradigm for designing high performance plasma materials. The fundamental science of how plasma-nanoparticle interactions will change the plasma kinetics and will improve the energy efficiency for decarbonization and sustainability. The interpretable and physics-informed machine learning model will accelerate low temperature plasma chemistry and material discovery with physics rules and model interpretation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗