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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Experimental and theoretical rationalization for the base pairing abilities of inosine, guanosine, adenosine, and their corresponding 8-oxo -7,8-dihydropurine, and 8-bromopurine analogues within A-form duplexes of RNA

Inosine is an important RNA modification, furthermore RNA oxidation has gained interest due, in part, to its potential role in the development/progression of disease as well as on its impact on RNA structure and function. In this report we established the base pairing abilities of purine nucleobases G, I, A, as well as their corresponding, 8-oxo-7,8-dihydropurine (common products of oxidation at the C8-position of purines), and 8-bromopurine (as probes to explore conformational changes), derivatives, namely 8-oxoG, 8-oxoI, 8-oxoA, 8-BrG, and 8-BrI. Dodecamers of RNA were obtained using standard phosphoramidite chemistry via solid-phase synthesis, and used as models to establish the impact that each of these nucleobases have on the thermal stability of duplexes, when base pairing to canonical and noncanonical nucleobases. Thermal stabilities were obtained from thermal denaturation transition (Tm) measurements, via circular dichroism (CD). The results were then rationalized using models of base pairs between two monomers, via density functional theory (DFT), that allowed us to better understand potential contributions from H-bonding patterns arising from distinct conformations. Overall, some of the important results indicate that: (a) an anti-I:syn-A base pair provides thermal stability, due to the absence of the exocyclic amine; (b) 8-oxoG base pairs like U, and does not induce destabilization within the duplex when compared to the pyrimidine ring; (c) a U:G wobble-pair is only stabilized by G; and (d) 8-oxoA displays an inherited base pairing promiscuity in this sequence context. Gaining a better understanding of how this oxidatively generated lesions potentially base pair with other nucleobases will be useful to predict various biological outcomes, as well as in the design of biomaterials and/or nucleotide derivatives with biological potential.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

High-Temperature-Performance Cyanate Ester Composites with Carboranes

Cyanate ester (CE) is an important class of materials among high-temperature performance thermosets. It is used in aerospace launch vehicles, heat sinks, booms, and trusses of satellites etc. due to its high glass transition temperatures (>220°C), excellent thermal stability, and low flammability. Current approaches to improve the thermal stability of CE include incorporation of siloxanes or phosphorus- based flame retardants (PFRs). In this work, we have explored boron-based hydroxy (PD) and epoxy (EP) functionalized carborane additives to improve the thermal properties of CE. Carborane fillers were solvent blended at various mass loadings in the resin and cured to study their effect on thermal properties. PD and EP carboranes react with CE to form iminocarbonate and oxazolidinone linkages respectively. Cure kinetics studies at different wt% loadings explained that carboranes catalyze the curing reaction by reducing curing activation energy by about 54% and 26% for 10 wt% loadings of PD and EP carboranes respectively. In addition, carborane-filled cyanate ester (CE) nanocomposites demonstrate an exceptionally high thermal stability as compared to the pristine resin in air and inert environment. Our thermogravimetric analysis (TGA) experiments show that the ultimate char yield of the resin can be increased from 0% to as high as 76% and 82% with 30 wt% PD and EP carborane loading respectively at 1000 °C in air. The initial degradation temperature T d;5 of the composites decreased with increasing carborane loadings in both air and argon. For instance, T d;5 for CE was 465 and 471.6 °C in argon and air while that for P20 was 437.4 and 452.1 °C. Modulated TGA studies gave evidence of the effect of carboranes on degradation kinetics and the mechanism of the resin in air and inert environment. The effect of bonding between carboranes and CE at various loadings on the thermal expansion of the matrix was also studied using Thermomechanical Analyzer (TMA). PD carborane reduced the T g for P20 to about 225 °C while CE had T g >350 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Full Concentration Gradient-Tailored Li-Rich Layered Oxides for High-Energy Lithium-Ion Batteries

Lithium-rich layered oxides (LLOs) are prospective cathode materials for next-generation lithium-ion batteries (LIBs), but severe voltage decay and energy attenuation with cycling still hinder their practical applications. In this study, a series of full concentration gradient-tailored agglomerated-sphere LLOs are designed with linearly decreasing Mn and linearly increasing Ni and Co from the particle center to the surface. The gradient-tailored LLOs exhibit noticeably reduced voltage decay, enhanced rate performance, improved cycle stability, and thermal stability. Without any material modifications or electrolyte optimizations, the gradient-tailored LLO with medium-slope shows the best electrochemical performance, with a very low average voltage decay of 0.8 mV per cycle as well as a capacity retention of 88.4% within 200 cycles at 200 mA g –1 . These excellent findings are due to spinel structure suppression, electrochemical stress optimization, and Jahn-Teller effect inhibition. Further investigation shows that the gradient-tailored LLO reduces the thermal release percentage by as much as about 41% when the battery is charged to 4.4 V. This study provides an effective method to suppress the voltage decay of LLOs for further practical utilization in LIBs and also puts forward a bulk-structure design strategy to prepare better electrode materials for different rechargeable batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Combined Precursor Engineering and Grain Anchoring Leading to MA‐Free, Phase‐Pure, and Stable α‐Formamidinium Lead Iodide Perovskites for Efficient Solar Cells

Abstract α‐Formamidinium lead iodide (α‐FAPbI 3 ) is one of the most promising candidate materials for high‐efficiency and thermally stable perovskite solar cells (PSCs) owing to its outstanding optoelectrical properties and high thermal stability. However, achieving a stable form of α‐FAPbI 3 where both the composition and the phase are pure is very challenging. Herein, we report on a combined strategy of precursor engineering and grain anchoring to successfully prepare methylammonium (MA)‐free and phase‐pure stable α‐FAPbI 3 films. The incorporation of volatile FA‐based additives in the precursor solutions completely suppresses the formation of non‐perovskite δ‐FAPbI 3 during film crystallization. Grains of the desired α‐phase are anchored together and stabilized when 4‐ tert ‐butylbenzylammonium iodide is permeated into the α‐FAPbI 3 film interior via grain boundaries. This cooperative scheme leads to a significantly increased efficiency close to 21 % for FAPbI 3 perovskite solar cells. Moreover, the stabilized PSCs exhibit improved thermal stability and maintained ≈90 % of their initial efficiency after storage at 50 °C for over 1600 hours.

Ling, Xufeng↗
DOE OSTI2021

Combined Precursor Engineering and Grain Anchoring Leading to MA-Free, Phase-Pure, and Stable α-Formamidinium Lead Iodide Perovskites for Efficient Solar Cells

a-Formamidinium lead iodide (a-FAPbI 3 ) is one of the most promising candidate materials for high-efficiency and thermally stable perovskite solar cells (PSCs) owing to its outstanding optoelectrical properties and high thermal stability. However, achieving a stable form of a-FAPbI 3 where both the composition and the phase are pure is very challenging. In this work, we report on a combined strategy of precursor engineering and grain anchoring to successfully prepare methylammonium (MA)-free and phase-pure stable a-FAPbI 3 films. The incorporation of volatile FA-based additives in the precursor solutions completely suppresses the formation of non-perovskite d-FAPbI 3 during film crystallization. Grains of the desired a-phase are anchored together and stabilized when 4-tert-butylbenzylammonium iodide is permeated into the a-FAPbI 3 film interior via grain boundaries. This cooperative scheme leads to a significantly increased efficiency close to 21% for FAPbI 3 perovskite solar cells. Moreover, the stabilized PSCs exhibit improved thermal stability and maintained ~90 % of their initial efficiency after storage at 50 degrees C for over 1600 hours.

14 SOLAR ENERGY↗
DOE OSTI2025

Boosting Hydrogenation of CO 2 Using Cationic Cu Atomically Dispersed on 2D γ‐Al 2 O 3 Nanosheets

The continuous development of novel catalytic approaches is crucial for advancing efficient CO 2 hydrogenation processes. Drawing inspiration from single-atom catalysis and 2D materials, we designed a new 2D single-atom catalyst with excellent thermal stability by thermally treating Cu-adsorbed γ-AlOOH nanosheets, which yielded a Cu/γ-Al 2 O 3 catalyst with high activity in the hydrogenation of CO 2 -yielding methanol (CH 3 OH), dimethyl ether (DME), and CO as products. The active Cu sites are monodispersed and highly stable due to their cationic oxidation state and their substitution for pentacoordinated aluminum (Al P ) sites on particle surfaces. This study demonstrates an efficient approach for achieving a high CO 2 hydrogenation rate (30.45 mol mol −1 h −1 ) using a catalyst system that lacks metallic Cu centers, traditionally considered essential for H₂ dissociation, and employs what was previously thought to be an inert metal oxide (γ-Al 2 O 3 ) for CO and CH 3 OH production. Ongoing mechanistic studies aim to elucidate the synergy between cationic Cu single atoms and γ-Al 2 O 3 , a Lewis acid support, in facilitating hydrogen (H 2 ) activation and methanol formation.

2D catalyst↗
DOE OSTI2021

Flame aerosol synthesis of hollow alumina nanoshells for application in thermal insulation

Commercial implementation of hollow nanoshell materials is often limited by difficult scale-up and high cost. Here we present a scalable, continuous, and potentially low-cost route to hollow nanostructured materials using a High Temperature Reducing Jet flame aerosol reactor. The key advantage of this process over traditional flame aerosol synthesis methods is separation of flame chemistry and particle formation, which allows production of hollow nanoshells from an aqueous salt solution without any template or surfactant. We produced amorphous hollow alumina with an average diameter of 181 nm and shell thickness below 10 nm, and demonstrated the generality of the method by also producing hollow SiO 2 , ZrO 2 , Ga 2 O 3 , and Co 2 O 3 . We characterized the morphology, phase transition, thermal stability, and thermal conductivity of the flame-made hollow alumina by electron microscopy, x-ray diffraction, and thermal analysis methods. As a prototypical application, we incorporated hollow alumina into thermal insulation, combining it with common fiberglass insulation to reduce the thermal conductivity by 30% relative to pure fiberglass, to 0.028 W m -1 K -1 while maintaining robust fire-resistance and elasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Improving the damage tolerance of Si 3 N 4 by forming laminate composites with refractory metals

The objective of this research was to demonstrate that the damage tolerance of Si 3 N 4 could be significantly improved by forming laminate composites with refractory metals, providing materials that undergo graceful failure, rather than the fast-fracture mechanism exhibited by monolithic Si 3 N 4 . A damage tolerant Si 3 N 4 could be used as a ring material in an all-ceramic bearing, decreasing the chance for catastrophic failure if the ring is stressed in tension during operation. The technical approach formed a laminate composite material using alternating Si 3 N 4 -metallic layers, with both outer layers being Si 3 N 4 to take advantage of its greater wear resistance, chemical stability, and thermal stability. The metallic layers are designed to arrest any cracks in the outer layers, thus producing a toughened Si 3 N 4 and avoiding the catastrophic failure behavior exhibited by monolithic ceramics. The laminate composites were fabricated using a combination of tape-casting Si 3 N 4 and metals from slurries, as well as metal foils, followed by hot pressing at 1500°C. The metallic materials employed were chromium, titanium, and tantalum. Analysis confirmed that the interfaces were well formed, and the laminates with chromium and titanium formed intermetallic compounds more readily than the composites with tantalum. The Si 3 N 4 -Ta laminates demonstrated crack deflection and bridging behavior during failure and flexural strength of 800–900 MPa. The hardness and elastic modulus of Si 3 N 4 -Ta laminates measured by nanoindentation were similar to those reported in literature. The hardness across the interface of the Si 3 N 4 -Ta composite varied according to the composition of the interface, which displayed a profile indicative of a diffusion bond.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Influence of Oxygen Uptake on Pitch Carbon Fiber

Carbon fiber precursor materials, such as polyacrylonitrile, pitch, and cellulose/rayon, require thermal stabilization to maintain structural integrity during conversion into carbon fiber. Thermal stabilization mitigates undesirable decomposition and liquification of the fibers during the carbonization process. Generally, the thermal stabilization of mesophase pitch consists of the attachment of oxygen-containing functional groups onto the polymeric structure. In this study, the oxidation of mesophase pitch precursor fibers at various weight percentage increases (1, 3.5, 5, 7.5 wt%) and temperatures (260, 280, 290 °C) using in situ differential scanning calorimetry and thermogravimetric analysis is investigated. The results are analyzed to determine the effect of temperature and weight percentage increase on the stabilization process of the fibers, and the fibers are subsequently carbonized and tested for tensile mechanical performance. Finally, the findings provide insight into the relationship between stabilization conditions, fiber microstructure, and mechanical properties of the resulting carbon fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermally Stable Ruthenium Contact for Robust p‑Type Tellurium Transistors

Tellurium (Te) is attractive for p-channel transistors due to its high hole mobility. Despite having a low thermal budget suitable for back-end-of-line (BEOL) monolithic integration, the practical realization of Te transistors is hindered by its thermal stability. In this work, we investigate thermal stability for Te thin films grown via scalable thermal evaporation. Our findings identify ruthenium as a more thermally stable contact for p-type Te transistors, capable of withstanding temperatures up to 250 °C. Ruthenium exhibits significantly lower diffusivity in Te compared to other contact metals commonly used such as nickel and palladium. Using the transfer-length method, we measured a contact resistance of 1.25 kΩ·μm at the ruthenium-tellurium interface. Additionally, the incorporation of high-κ ZrO2 encapsulation not only suppresses the sublimation of the Te channel at elevated temperatures but also serves as the gate dielectric in top-gate devices operating at 1 V, achieving an on/off current ratio of 105.

Rahman, I K M Reaz↗
DOE OSTI2023

In situ investigation of ion irradiation-induced amorphization of (Ge 2 Sb 2 Te 5 ) 1−x C x [0 ≤ x ≤ 0.12]

Chalcogenide thin films that undergo reversible phase changes show promise for use in next-generation nanophotonics, microelectronics, and other emerging technologies. One of the many studied compounds, Ge2Sb2Te5, has demonstrated several useful properties and performance characteristics. However, the efficacy of benchmark Ge2Sb2Te5 is restricted by amorphous phase thermal stability below ∼150 °C, limiting its potential use in high-temperature applications. In response, previous studies have added a fourth species (e.g., C) to sputter-deposited Ge2Sb2Te5, demonstrating improved thermal stability. Our current research confirms reported thermal stability enhancements and assesses the effects of carbon on crystalline phase radiation response. Through in situ transmission electron microscope irradiation studies, we examine the effect of C addition on the amorphization behavior of initially cubic and trigonal polycrystalline films irradiated using 2.8 MeV Au to various doses up to 1 × 1015 cm −2 . It was found that increased C content reduces radiation tolerance of both cubic and trigonal phases.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Al 2 O 3 /TiO 2 coated separators: Roll-to-roll processing and implications for improved battery safety and performance

Heat generation is one of the major concerns with lithium-ion batteries (LIB) while charging them at higher currents, which could inadvertently impact the rate performance and reduce the safety of the cell. Polymer separator is one of the least thermal conductive components of a LIB. In addition, commercial separators for LIB are made from polyolefin membranes that tend to shrink and curl at higher temperatures due to their lower melting temperature (~130 °C). Developing separators with improved thermal stability and higher electrolyte uptake is essential for enhancing the safety as well as the performance of the LIB. In this work, a thin layer of ceramic coatings (Al 2 O 3 and TiO 2 ) is applied on propylene (PP) membrane to improve the thermal stability and electrolyte affinity without compromising the rate performance. A slurry with 100% Al 2 O 3 coated on the polypropylene separator exhibited the best improvement in thermal stability ( shrinkage of 0.6% vs 6.0% for uncoated membrane) and excellent rate performance with 92% capacity retention at 2C. The Al 2 O 3 coated separator demonstrated excellent electrolyte wettability compared to the uncoated membrane. The cross-plane thermal conductivity of the ceramic coated separators is analyzed to understand their heat transfer behavior. The thermal conductivity of the separator is improved by ~3.2 times with the Al 2 O 3 coating.

25 ENERGY STORAGE↗
DOE OSTI2023

Nanographene Coupled with Interfacial Pyrene Derivatives for Thermally Stable Perovskite Solar Cells

Although high-efficiency perovskite solar cells (PSCs) have been achieved using a hole-extracting material, spiro-MeOTAD, thermal stability has been unattainable due to the low glass transition temperature of spiro-MeOTAD and additives therein. In this paper we report on the use of nanographene-based hole-transporting materials coupled with a pyrene derivative as an interface modifier for thermally stable and high efficiency PSCs. Asymmetric methyl and methoxy groups are introduced in the diphenylamino group that is attached to the hexa-peri-hexabenzocoronene (HBC) nanographene core, coded HBC-DPAMeOMe. 1-Pyrenemethylammonium iodide is coupled to enhance the chemical interaction between perovskite and HBC-DPAMeOMe, which leads to a power conversion efficiency over 23%. A thermal stability test at 85 degrees C for 1000 h reveals that 83.6% of the initial efficiency (23.04% --> 19.25%) is maintained for the device with HBC-DPAMeOMe, while a significant degradation from 20.69% to 5.08% is observed for the device with spiro-MeOTAD. Nanographene-based hole conductors shed light on the thermal stability issue in PSCs.

14 SOLAR ENERGY↗
DOE OSTI2020

CryoTARPOS Vibration Mitigation System for Layered Experiments

The goal of this project is to implement a system that can eliminate or mitigate vibration so that clear images can be taken without bypassing the cryocooler. By allowing for layer characterization and cryocooler operation at the same time, cooling capacity and thermal stability of the target would be improved, and more layer characterization data could be taken. Increased cooling capacity and thermal stability could allow for layering during occasional off normal conditions that would typically result in a loss of temperature control and NIF operational delays ranging from several hours to several days per month. The increased cooling capacity and thermal stability could also allow for layering of new target platforms that have less cooling margin. Additional layer images could be used for better characterization of defects and non-uniformities in the layer and would reduce the likelihood of layer seed loss, which typically adds ~12 hours per week in layering time. Motion blur from vibration due to off normal activity in the NIF Target Bay could also be mitigated that would usually result in NIF operational delays of several hours every month.

42 ENGINEERING↗
DOE OSTI2024

Comparative analysis of KRAS4a and KRAS4b splice variants reveals distinctive structural and functional properties

KRAS, the most frequently mutated oncogene in human cancer, produces two isoforms, KRAS4a and KRAS4b, through alternative splicing. These isoforms differ in exon 4, which encodes the final 15 residues of the G-domain and hypervariable regions (HVRs), vital for trafficking and membrane localization. While KRAS4b has been extensively studied, KRAS4a has been largely overlooked. Our multidisciplinary study compared the structural and functional characteristics of KRAS4a and KRAS4b, revealing distinct structural properties and thermal stability. Position 151 influences KRAS4a’s thermal stability, while position 153 affects binding to RAF1 CRD protein. Nuclear magnetic resonance analysis identified localized structural differences near sequence variations and provided a solution-state conformational ensemble. Notably,KRAS4aexhibits substantial transcript abundance in bile ducts, liver, and stomach, with transcript levels approachingKRAS4bin the colon and rectum. Functional disparities were observed in full-length KRAS variants, highlighting the impact of HVR variations on interaction with trafficking proteins and downstream effectors like RAF and PI3K within cells.

Science & Technology - Other Topics↗
DOE OSTI2020

Design of super-strong and thermally stable nanotwinned Al alloys via solute synergy

Al alloys have widespread industrial applications. However, their mechanical strength is often much lower than steels. Here, we investigate the influence of solutes on achieving ultrahigh strength and thermal stability of nanotwinned Al alloys. In situ micropillar compression tests show the addition of a small amount of Ti can significantly increase the mechanical strength of Al–Ni alloys to 2 GPa. Deformation induced detwinning, Ni segregation and grain coarsening as discovered in binary Al–Ni alloys are mostly absent in the ternary Al–Ni–Ti alloys. Moreover, the ternary Al–Ni–Ti alloys have outstanding thermal stability. Density function theory calculations reveal the synergetic pinning effect of Ni–Ti solute pairs on incoherent twin boundaries. This study demonstrates that the proper selection of synergistic solute pairs is critical to improve the thermal stability and mechanical properties of nanotwinned Al alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Highly Active and Stable Palladium Catalysts on Novel Ceria–Alumina Supports for Efficient Oxidation of Carbon Monoxide and Hydrocarbons

Precious metal catalysts with superior low-temperature activity and excellent thermal stability are highly needed in environmental catalysis field. In this study, a novel two-step incipient wetness impregnation (T-IWI) method was developed for the fabrication of a unique and highly stable CeO 2 /Al 2 O 3 support (CA-T). Pd anchored on CA-T exhibited a much higher low-temperature catalytic activity and superior thermal stability in carbon monoxide (CO) and hydrocarbon (HC) oxidations, compared to Pd anchored on conventional CeO 2 /Al 2 O 3 (CA), which was prepared by a one-step IWI method. After aging treatment at 800 °C, the CO oxidation rate on Pd/CA-T (1.69 mmol/(g Pd s)) at 120 °C was 4.1 and 84.5 times of those on Pd/CA (0.41 mmol/(g Pd s)) and Pd/Al 2 O 3 (0.02 mmol/(g Pd s)), respectively. It was revealed that the CA-T support with well-controlled small CeO 2 particles (ca. 12 nm) possessed abundant defects for Pd anchoring, which created rich Pd-CeO 2 interfaces with strengthened interaction between Pd and CeO 2 where oxygen could be efficiently activated. This resulted in the significantly improved oxidation activity and thermal stability of Pd/CA-T catalysts. The T-IWI method developed herein can be applied as a universal approach to prepare highly stable metal oxide-alumina-based supports, which have broad application in environmental catalyst design, especially for automobile exhaust aftertreatment.

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

First principles study of the stability and thermal conductivity of novel Li-Be hybrid ceramics

Hybrid Li-Be ceramics, combining both tritium (T) breeder (Li) and neutron multiplier (Be) for use as part of the fuel cycle of future nuclear fusion reactors are proposed. The development of such hybrid materials may reduce thermal gradients through better matching of thermal properties, mitigating the detrimental effects that may accompany traditional breeder systems while maintaining acceptable neutron multiplication and T breeding. Here, first-principles methods are used to investigate stability and thermal transport properties of a set of compounds containing both Li and Be. It is demonstrated that BeLi 2 O 4 Ge and BeLi 2 O 4 Si are mechanically stable and have formation energies comparable with leading candidates for solid state breeder materials, Li 2 TiO 3 , Li 2 ZrO 3 . It is also demonstrated that similar to the leading candidates, these compounds are insulators with thermal transport defined by phonons. The calculated thermal conductivity of BeLi 2 O 4 Ge is slightly higher compared to Li 2 TiO 3 or Li 2 ZrO 3 while in the BeLi 2 O 4 Si it is almost three times higher compared to the rest of compounds due to a higher phonon group velocities and increased phonon lifetimes. These results indicate that hybrid Li-Be ceramics offer a potential route towards better matching of thermal properties with minimal functional property degradation, thereby offering better overall fuel cycle performance.

36 MATERIALS SCIENCE↗