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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.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Measurement of third-order elastic constants using thermal modulation of ultrasonic waves

Third-order elastic constants (TOEC) play an important role in nonlinear material characterization, but measurements of TOEC are laborious with large error margins. This Letter presents the equations of wave velocity changes caused by homogeneous temperature variation and uniaxial stress in isotropic media and the expression of TOEC in terms of thermally induced velocity change and thermal strain. TOEC of an aluminum sample were experimentally determined by measuring ultrasonic wave velocity changes in the uniaxial loading test and the thermal modulation test. Experimental results showed good agreement between the two test methods. Owing to the simple test setup and high measurement sensitivity, the thermal modulation test is a potential experimental method to determine TOEC and absolute acoustic nonlinearity parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

THERMAL MODELING OF HANFORD CESIUM AND STRONTIUM CANISTERS DURING SIMULATED LOADING

A computational fluid dynamics (CFD) model was built to simulate planned testing of heater assemblies within a canister and overpack for the Hanford Lead Canister (HLC) project. The HLC is a canister storage system that will contain heaters to simulate the decay heat of nuclear material and provide the canister storage system with environmental conditions equivalent to the operating conditions on a dry storage pad. The HLC will be equipped with long-term data collection and monitoring systems to provide an early warning of corrosion, pitting, cracking, or other signs of canister degradation that might threaten the integrity of the containment boundary over the potentially long term of dry storage. An important part of the HLC development is to make pretest numerical predictions for the behavior of the heated canister during the simulated radiolytic decay heat testing, which simulates the dry storage system during loading operations. The simulated radiolytic decay heat test is planned for mid-2024 in a configuration that includes the heater assembly, overpack, and canister, but with the lids removed to allow loading cesium and strontium capsules into the canister. One of the goals of the test is to evaluate the thermal behavior of the canister and overpack assembly in the ambient air of the test facility, which will provide data critical to validating the thermal models and understanding how the HLC will perform as a system once deployed. To best approximate real-world conditions, the CFD model includes the full air volume of the mock-up truck bay the heated canister test will be performed in, enabling detailed investigation of how the heated canister affects airflow around it. Rigorous pre-deployment testing of the complete HLC cask and canister system is intended to be completed before the HLC is deployed in the 2028 timeframe. This study presents the pre-test temperature predictions of the simulated radiolytic decay heat test. A description of the heater assembly, canister, and overpack system is presented. The model was developed with the commercial CFD software STAR-CCM+. An uncertainty analysis was run with the CFD model to determine the uncertainty in the temperature predictions and provide a range over which the predicted temperatures are expected to vary. The uncertainty analysis was preformed by coupling STAR-CCM+ with the software Dakota, which provides advanced parametric analyses, including quantification of margins and uncertainty with computational models. This work is expected to provide insight into SNF canister behavior.

Carpenter-Graffy, Dina E.↗
DOE OSTI2025

Loading Capacity and Dilute Nitric Acid Rinse of Diglycolamide Resin for the Recovery of Transplutonium and Rare Earth Elements from Mark-18A Targets

N,N,N′,N′-tetraoctyldiglycolamide (TODGA) as a resin (“DGA resin”) produced by Eichrom Technologies will be used by Savannah River National Laboratory for the indiscriminate extraction of trivalent actinides and rare earth elements with the intent of recovering Cm and Am from dissolved irradiated 242 Pu Mark-18A targets in 7 to 9 M nitric acid. The extracted constituents will be recovered as an oxide by direct thermal decomposition of the loaded resin followed by calcination of the resultant residue. The characteristics of DGA resin with non-radiological feed simulant representative of the anticipated feed in the Mark-18A process, with Sm and Nd as surrogates for Cm and Am, respectively, including breakthrough point and saturation capacity were evaluated in this work. Additionally, this work examined the losses from the loaded resin by rinsing the resin bed with dilute acid to reduce the nitrate concentration in the resin bed prior to thermal decomposition operations to improve the safety posture of the process. A resin loading profile was developed, and the resin was determined to have a trivalent metal saturation capacity of 74 μmol/mL resin under the experimental conditions evaluated. Following a wash of the loaded resin bed with fresh 8 M HNO 3 , the trivalent metals retained was reduced to 68 μmol/mL resin, which represents the practical capacity of the resin for the Mark-18A process. Lighter lanthanides breakthrough the resin well before the saturation capacity is reached. Rinsing the saturated resin bed with 0.26 M HNO 3 was found to result in a rapid reduction in retention of rare earth elements by the resin. After 2.8 bed volumes of dilute acid rinse, the mean resin bed free acid concentration was reduced to 0.28 M and 3.1 bed volumes of dilute acid rinse resulted in a reduction of the cumulative rare earth element retention to 52 μmol/mL of resin.

Transplutonium separations↗
DOE OSTI2026

Interaction of Soil pH and Mineralogy Controls Soil Organic Matter Persistence through Changes in the Composition and Amount of Microbial Necromass

Microbial necromass–mineral associations are key to long-term soil organic matter (SOM) persistence. However, how soil pH and mineralogy interact to regulate SOM stability remains poorly understood. Here, we used artificial soils to test how three clay minerals (bentonite, kaolinite, and goethite), adjusted to four pH levels (5–8), affect microbial activity (respiration), microbial physiology (carbon use efficiency, CUE), microbial-derived residue material (necromass), and the formation and stability of mineral-associated organic matter (MAOM). Artificial soils were inoculated with a rhizosphere-derived microbial community cultured under the same pH conditions and on two representative simulated exudate types (organic acids and carbohydrates) and incubated for 6 weeks. In two complementary experiments, we added necromass from known microbial taxa to the same minerals across pH levels to isolate the role of necromass chemistry and loading. We found that soil pH shaped MAOM chemistry by altering microbial activity and necromass composition. In interaction with mineral type, pH also controlled MAOM thermal stability. Higher necromass loading weakened mineral-organic bonding, reducing MAOM stability, consistent with zonal mineral–organic interaction models. Our results demonstrate that microbial activity, rather than carbon use efficiency, better predicts MAOM formation and that pH-dependent necromass composition and loading govern MAOM persistence. These findings advance mechanistic understanding of SOM stabilization and have implications for predicting soil carbon dynamics under shifting environmental conditions.

carbon use efficiency↗
DOE OSTI2022

Simulation of 15% and 50% Thermal Power Dispatch to an Industrial Facility Using a Flexible Generic Full-Scope Pressurized Water Reactor Plant Simulator

Nuclear power plants in the United States are increasingly challenged to compete in wholesale electricity markets due to the low electricity costs and increasingly dynamic grid conditions from competing generation sources. An alternative market for nuclear power is industrial facilities that can use the thermal and/or electrical power generated by a nuclear power plant to offset the economic losses incurred by electricity market challenges. A generic pressurized water reactor (PWR) simulator was used to show the results of a basic design for a generic thermal power extraction system and tests were run using a set of procedures to show what happens when a nuclear power plant transitions from full electrical power dispatch to 15% and 50% thermal power dispatch. This type of operation leads to losses in turbine performance efficiency due to the deviation from the design operating point, but because the thermal power is also used by the industry load without conversion losses, the combined thermal efficiency of the PWR increases. For the 15% case, the thermal efficiency increased from 32% to 41.9%, while for the 50% case, the efficiency increased up to 60.1%. In addition, for 50% thermal power dispatch, the power dissipated by the condenser decreased from approximately 2000 to approximately 1300 MW (thermal), indicating a substantially diminished impact on the environment in terms of releasing heat into the cooling water reservoir.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Techno-Economic Assessment of Residential Heat Pump Integrated with Thermal Energy Storage

Phase change material (PCM)-based thermal energy storage (TES) can provide energy and cost savings and peak demand reduction benefits for grid-interactive residential buildings. Researchers established that these benefits vary greatly depending on the PCM phase change temperature (PCT), total TES storage capacity, system configuration and location and climate of the building. In this study, preliminary techno-economic performance is reported for a novel heat pump (HP)-integrated TES system using an idealized approach. A simplified HP-TES was modeled for 1 year of space heating and cooling loads for a residential building in three different climates in the United States. The vapor compression system of the HP was modified to integrate with TES, and all heat transfer to and from the TES was mediated by the HP. A single PCM was used for heating and cooling, and the PCT and TES capacity were varied to observe their effects on the building’s energy consumption, peak load shifting and cost savings. The maximum reduction in electric consumption, utility cost and peak electric demand were achieved at a PCT of 30 °C for New York City and 20 °C for Houston and Birmingham. Peak energy consumption in Houston, New York City, and Birmingham was reduced by 47%, 53%, and 70%, respectively, by shifting peak load using a time-of-use utility schedule. TES with 170 MJ storage capacity allowed for maximum demand shift from on-peak to off-peak hours, with diminishing returns once the TES capacity equaled the daily building thermal loads experienced during the most extreme ambient conditions.

25 ENERGY STORAGE↗
DOE OSTI2026

Novel Modular Heat Engines with sCO 2 Bottoming Cycle Utilizing Advanced Oil-Free Turbomachinery

This report presents the thermal, mechanical, and electric machine design of a 27krpm rotating test rig aimed at reducing technical risks with hermetic oil-free super-critical carbon dioxide (sCO 2 ) turbomachinery. The test rig rotor system is based on a conceptual turbomachine design discussed that evaluates a sCO 2 waste heat recovery (WHR) unit for land-based gas turbines at natural gas (NG) compressor stations. The key novelty of the hermetic sCO 2 turbomachine concept is the utilization of additively manufactured CO 2 gas bearings and a CO 2 -immersed direct-drive permanent magnet (PM) electric machine. The previous effort on conceptual design identified 3 main technical risks, which included thrust bearing load capacity, rotordynamics, and thermal performance of the system. Therefore, key requirements of the test vehicle include the ability to test the rotor system in a 400psi (27.6 bar) hermetic CO 2 operating environment, apply up to 1,500 lbs (6.7 kN) of rotor thrust loads, capability to assess rotordynamics with radial gas bearings, inclusion of instrumentation to assess thrust bearing load capability, and flexibility for varying secondary cooling flows to confirm thermal model predictions. Design topics such as rotordynamics, bearing design, and electric machine design are addressed, while highlighting critical elements. In addition, additive build trials for Inconel 718 radial and thrust bearings were performed to prove the manufacturability of the bearing design concepts. The results of the design efforts yield a test rig concept with ability to operate at 27,000 rpm, apply thrust loads to 1,500 lbs, deliver CO 2 up to 800psi, and modulate cooling flows.

03 NATURAL GAS↗
DOE OSTI2022

Experimental Investigation of Gaseous Mixtures of Ethane, Methane, and Carbon Dioxide as an Alternative to Conventional Fuel in Spark Ignition Engines

This study investigates the viability and performance of certain synthetic fuels in spark ignition internal combustion engine based stationary power generation wherein the fuel comprises a mixture of methane and ethane in high dilutions of carbon dioxide (CO 2 ). The fuel of concern is a byproduct of a novel method for producing ethylene from ethane. The byproduct gas mixture has a concentration of approximately 41% CO 2 , 40% ethane, and 5% methane by weight along with other minor compounds. Varying mixtures of ethane and methane combined with between 42% and 46% by weight CO 2 were used to evaluate the viability and efficiency of this fuel to operate in existing internal combustion engines as a means of reducing emissions and increasing industrial process efficiency. A 13 hp gasoline generator was repurposed as a test stand by incorporating a modified fuel induction system and instrumentation for data collection. A gas metering and mixing system was installed to precisely control the mass flow of gases induced into the engine. Various instrumentations were installed to monitor in-cylinder pressure, temperature at various locations, emissions, and fuel and airflow rates. Varying fuel mixtures and loads were tested and compared to gasoline. It was found that under a high load, the mixed gas was able to generate comparable thermal efficiency and power to gasoline. But under no load or a part load condition the indicated thermal efficiency was found to be about 21% lower than that of gasoline. Further, the mixed gas also resulted in up to 50% reduction in CO and NOx emissions when compared to gasoline.

42 ENGINEERING↗
DOE OSTI2021

Noncured Graphene Thermal Interface Materials for High-Power Electronics: Minimizing the Thermal Contact Resistance

We report on experimental investigation of thermal contact resistance, RC, of the noncuring graphene thermal interface materials with the surfaces characterized by different degree of roughness, Sq. It is found that the thermal contact resistance depends on the graphene loading, ξ, non-monotonically, achieving its minimum at the loading fraction of ξ ~15 wt%. Decreasing the surface roughness by Sq~1 μm results in approximately the factor of ×2 decrease in the thermal contact resistance for this graphene loading. The obtained dependences of the thermal conductivity, KTIM, thermal contact resistance, RC, and the total thermal resistance of the thermal interface material layer on ξ and Sq can be utilized for optimization of the loading fraction of graphene for specific materials and roughness of the connecting surfaces. Our results are important for the thermal management of high-power-density electronics implemented with diamond and other wide-band-gap semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Reliability and Lifetime Prediction Model of Sintered Silver Under High-Temperature Cycling

Although excellent reliability has been reported for sintered silver as a die-attach material under both thermal and power cycling loads in power electronics applications, the promise of this material as a large-area attachment at temperatures beyond 200 degrees C needs to be investigated. This paper presents insights into the thermomechanical behavior and reliability of sintered silver under extreme thermal cycling conditions. In this study, we bonded sintered silver samples and subjected it to a thermal cycling profile of -40 °C to 200 °C with high ramp rates. We periodically monitored samples under thermal cycling to detect the presence of any failure mechanisms using a scanning acoustic microscope. We also included 95Pb5Sn solder in the study to obtain reference data. Results show the occurrence of cracks in sintered silver followed by a rapid rate of crack growth that exceeded the failure criterion in just 50 cycles. The predominant failure mechanism we observed was adhesive failure. As a large-area attachment, solder exhibited a higher reliability than sintered silver but failed within 100 cycles. Finally, we performed thermomechanical modeling to compute strain energy density values and correlated these with the experimentally observed crack growth rates to formulate a lifetime prediction model for sintered silver.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Futures for electrochromic windows on high performance houses in arid, cold climates

This study investigates high performance electrochromic windows used on a passive house and residential dwelling to IECC 2021 (i.e., IECC dwelling). In the lab, the electrochromic film switches transmitted solar heat gain coefficient (SHGC) from 0.09 to 0.7 and visible transmittance from 0.15 to 0.82 with power consumption of 1.23 W/m 2 during switching times less than 3 minutes. We extrapolate these results to a window assembly. Building energy models of the houses were evaluated in Santa Fe, New Mexico. A Monte Carlo analysis for 2020, 2040, 2060, and 2080 was conducted for Shared Socioeconomic Pathways 2-4.5, 3-7.0, and 5-8.5. Cases with and without the electrochromic windows and with and without electricity were used to determine energy use intensity and hours beyond thermal safety thresholds. The passive house showed 1.3-3.1% mean energy savings and the IECC dwelling 4.4-5.1% with electrochromic efficiency benefits growing into the future for both cases. Even so, overall savings decrease into the future for the passive house, due to growth in cooling load being dominant, conversely overall energy savings increase into the future for the IECC dwelling due to heating loads being dominant. For thermal resilience, the passive house exhibited a mean percent decrease of 0.02-0.31% hours in the extreme caution (i.e., > 32.2 °C, ≤ 39.4 °C) range while the IECC dwelling exhibited 0.38-4.38%. The study therefore shows that electrochromic windows will have smaller benefits for the passive house in comparison to the IECC dwelling. The relationship between electrochromic windows is shown to have a complex relationship between house efficiency and climate change by these results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Factors and Considerations for Modeling Loss of a GaN-based Inverter

The article investigates the impacts of four often-neglected factors on the loss model of a GaN-based full-bridge inverter: parasitic capacitance of the devices, dynamics of junction temperature (Tj) under time-varying power dissipation (Ploss), case temperature estimation, and detailed considerations of the passive components. Procedures to calculate the converter loss considering the above factors are proposed and implemented. A 4.5-kW hard-switching inverter prototype using gallium nitrite (GaN) high-electron-mobility transistors is used to experimentally demonstrate the impact of each factor on the converter loss model. Furthermore, it is found that the accuracy of a converter loss model is mainly affected by the passive components at the light load condition, whereas the thermal and loss models of the active components become the major factors as the output power increases. The results show that after considering the above factors, the converter loss discrepancy between calculation and measurement can be reduced from 30.6 W (28%) to 2.5 W (less than 3%) at heavy load (Po = 4.5 kW), while at the light load condition (Po = 500 W), it is reduced from 3.9 W (28%) to 2.6 W (16%). Furthermore, the difference between simulated and measured case temperature of the GaN devices is within 6 °C.

42 ENGINEERING↗
DOE OSTI2021

Enhanced Air-Cooling System with Optimized Asynchronously-Cooled Thermal Energy Storage

A transformative dry-cooling system that includes two primary dry-cooling components has been developed in this project. The two main features of this new technology consist of: (a) an ultra-enhanced air-cooled condenser (ACC), with novel swirl-producing and boundary-layer disrupting enhanced surface on the air-side of the condenser that substantially increase the heat transfer coefficients, and (b) a novel daytime peak-load shifting system that reduces the ambient air inlet temperature for air cooling, consisting of a highly compact and enhanced air pre-cooler that transfers the heat load to a unique thermal energy storage (TES), and which is coupled to the ACC in (a).

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Enhancement of operational Flexibility of Power Plants Using IN740

Headers are crucial components within diverse industries, especially in the energy sector, as they enable the efficient transfer of fluids. The selection of materials for headers is determined by their specific applications; for example, Grade 91 and Grade 92 steels are commonly utilized. In our research, we recommend the adoption of INCONEL alloy 740 due to its exceptional robustness and heat-resistant characteristics. One critical parameter in header systems is the heat transfer coefficient, which directly influences the efficiency of heat exchange processes and can thereby impact the structural integrity of the headers. This coefficient is closely linked with factors such as the Nusselt number, which is influenced by fluid flow characteristics and thermal properties. The flow direction within headers, whether unidirectional or multidirectional—significantly affects the overall dynamics of heat transfer. This research focuses on exploring the behavior of headers, a specific pipeline system component, using ANSYS simulation software. The study aims to predict heat transfer and mechanical behavior within headers under various conditions through steady-state and transient simulations (parts 1 and 2 of the report). Key parameters such as heat transfer coefficient, velocity, and temperature are examined with the goal of optimizing header design. Part 3 of the report addresses the critical yet underexplored relationship between pressure drop and heat transfer coefficients in the transient flow regime within headers, specifically focusing on smooth horizontal circular tubes. Limited experimental work has been conducted in this area, prompting the need for comprehensive analysis. By leveraging machine learning techniques, this research aims to establish a correlation between pressure drop and heat transfer across various flow conditions, including laminar, transient, quasi-turbulent, and turbulent regimes. The data utilized for this analysis were meticulously gathered from existing literature, capturing simultaneous measurements of pressure drops and heat transfer. Part 4: In the context of power plants, header pipes are essential components that significantly influence system performance by facilitating the collection and distribution of steam. This report highlights the critical role of header pipes in enhancing reliability, efficiency, and overall power plant performance. A key aspect of this investigation is shape optimization, which aims to maximize performance while minimizing material usage. By focusing on shape optimization, this research contributes to improved efficiency and a reduced environmental footprint for power plant installations. The methodology developed in this study emphasizes optimizing header shapes to decrease reliance on expensive alloy materials and lower maintenance costs. Furthermore, a case study was conducted using a header from an operational power plant to validate the proposed optimization techniques. Finally, part 5 addresses the challenges associated with flexible operations in boiler systems, the study outlines several strategies for enhancing the durability and reliability of steam headers. Key approaches include material selection, which involves utilizing advanced materials with superior high-temperature properties and enhanced fatigue resistance to extend the lifespan of steam headers. Design modifications are also recommended, focusing on implementing changes that mitigate thermal stress and cyclic loading to reduce the likelihood of failures under varying operating conditions. Additionally, the study emphasizes the importance of regular inspection and monitoring by establishing rigorous protocols to detect early signs of damage, allowing for timely maintenance and minimizing the risks of catastrophic failures. Furthermore, operational guidelines are developed to minimize the frequency and severity of thermal transients, ensuring stable and efficient operations. Collectively, these strategies provide a robust framework for overcoming the unique challenges posed by flexible operation in boiler systems, ultimately contributing to improved reliability and performance in power plant operations. Through this comprehensive approach, the study not only enhances the understanding of pressure drop and heat transfer relationships but also promotes advancements in design and operation that will benefit the entire power generation industry.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

A practical control strategy for demand flexibility with ensured occupant comfort in grid-interactive efficient buildings

This study proposes a practical and simplified demand response (DR) control strategy from the perspective of grid-interactive efficient buildings (GEBs), aiming to secure demand flexibility while ensuring occupant thermal comfort. Focusing on summer on-peak periods, a linear demand response (LDR) strategy that integrates cooling setpoint adjustment and lighting dimming was designed, and its performance was quantitatively evaluated. A case study was conducted using EnergyPlus-based simulations for a U.S. DOE small office prototype building under summer on-peak weather conditions. Compared with a conventional rapid demand response (RDR) strategy, the proposed LDR approach gradually reduced electrical loads while maintaining occupant thermal comfort indices, including predicted mean vote (PMV) and predicted percentage of dissatisfied (PPD), within acceptable comfort ranges. Quantitative analysis of demand flexibility using the grid-interactive impact index (GII) and the flexibility strength index (FSI) showed that the LDR strategy provided approximately 12.5% demand flexibility during DR periods and achieved an electricity cost reduction of about 8.8%. In addition, the results of the part-load ratio (PLR)-based cooling system performance analysis showed that, in the on-peak period, the LDR strategy exhibited improved cooling performance compared with the baseline. Overall, this study shows the potential of a practical DR control strategy that can simultaneously achieve occupant comfort and demand flexibility without relying on complex advanced control technologies.

Jung, Dong Eun↗
DOE OSTI2025

Q2 Report for FY25 Theory and Simulation Performance Target: Development of an integrated modeling framework for fusion reactor design and assessment

This report describes the work and activities carried out towards the completion of each of the following milestones in FY25 Q2: 1. Demonstrate workflow for generating self-consistent CESOL plasma profiles + first wall and divertor loading prediction and generate the CAT plasma and neutron loading needed for further engineering analysis: $\circ$ Run CESOL with BOUT++/Hermes-3 and immersed boundary condition to directly map to wall: • Run BOUT++/Hermes-3 through the IPS workflow to find radial particle and energy diffusivities to match either the Eich or the physics-based scaling of the SOL heat flux width, and • Expand source of first wall heat flux to include charged particles, neutrals, and radiation from the core+edge. 2. Generate medium fidelity parametrized CAD: $\circ$ Develop the TRACER tool to read an existing CAD, regenerate the geometry based on vertex location and connectivity information, define vertex translation and parameters needed for scaling the CAD, and $\circ$ Utilize the FreeGS code to determine CAT PF coil placement, including minimizing the number of coils, coil current, and electromechanical stresses. 3. Utilize plasma loading for engineering analysis: $\circ$ Couple the plasma loading to input for OpenFOAM and demonstrate initial test of thermal analysis of CAT first wall loading with typical DCLL blanket component cooling boundary conditions. 4. Demonstrate nuclear analysis: $\circ$ Apply initial analysis of tritium transport in DCLL blanket by evaluating spatially resolved tritium generation rates, tritium diffusion and convection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Fabrication, thermal analysis, and heavy ion irradiation resistance of epoxy matrix nanocomposites loaded with silane-functionalized ceria nanoparticles

This paper describes a detailed understanding of how nanofillers function as radiation barriers within the polymer matrix, and how their effectiveness is impacted by factors such as composition, size, loading, surface chemistry, and dispersion. Here, we designed a comprehensive investigation of heavy ion irradiation resistance in epoxy matrix composites loaded with surface-modified ceria nanofillers, utilizing tandem computational and experimental methods to elucidate radiolytic damage processes and relate them to chemical and structural changes observed through thermal analysis, vibrational spectroscopy, and electron microscopy. A detailed mechanistic examination supported by FTIR spectroscopy data identified the bisphenol A moiety as a primary target for degradation reactions. Results of computational modeling by the Stopping Range of Ions in Matter (SRIM) Monte Carlo simulation were in good agreement with damage analysis from surface and cross-sectional SEM imaging. All metrics indicated that ceria nanofillers reduce the damage area in polymer nanocomposites, and that nanofiller loading and homogeneity of dispersion are key to effective damage prevention. The results of this study represent a significant pathway for engineered irradiation tolerance in a diverse array of polymer nanocomposite materials. Numerous areas of materials science can benefit from utilizing this facile and effective method to extend the reliability of polymer materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Developing the Science Basis for Understanding Polymer Encapsulant Degradation Mechanisms: DuraMAT 2.0 Final Project Report

Polymeric encapsulants are essential materials in photovoltaic modules, protecting sensitive electronics from the environment while providing mechanical integrity to the multilayered assembly. However, these polymeric materials are susceptible to degradation processes driven by the ingress of environmental species, ultraviolet radiation, thermal stresses, and mechanical loading. In this study, we employ a combined atomistic simulation and accelerated aging experimental approach to study the molecular-scale mechanisms of encapsulant degradation. Classical molecular dynamics simulations quantify the diffusion of environmental and degradation species through the polymer matrix, producing composition-specific diffusion coefficients. Reactive simulations characterize activation energy barriers and reaction rate constants for key chemical pathways. In parallel, thermal-desorption analyses coupled with mass spectrometry monitor the emergence and concentration profiles of degradation products under controlled stressor conditions. By integrating simulation and experiment, we establish quantitative correlations between polymer composition, species diffusivity, and chemical reactivity. We anticipate that these relations and quantitative values could serve as high-fidelity inputs to reaction-diffusion models, enabling physics-informed lifetime predictions and guiding the design of more durable encapsulant materials for solar energy applications.

36 MATERIALS SCIENCE↗