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DOE OSTI2020

Materials Data on Pu3Zr by Materials Project

Pu3Zr is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Zr atoms to form PuPu8Zr4 cuboctahedra that share corners with four equivalent ZrPu12 cuboctahedra, corners with fourteen equivalent PuPu8Zr4 cuboctahedra, edges with six equivalent ZrPu12 cuboctahedra, edges with twelve equivalent PuPu8Zr4 cuboctahedra, faces with four equivalent ZrPu12 cuboctahedra, and faces with sixteen equivalent PuPu8Zr4 cuboctahedra. There are two shorter (3.22 Å) and six longer (3.31 Å) Pu–Pu bond lengths. There are two shorter (3.27 Å) and two longer (3.28 Å) Pu–Zr bond lengths. Zr is bonded to twelve equivalent Pu atoms to form ZrPu12 cuboctahedra that share corners with six equivalent ZrPu12 cuboctahedra, corners with twelve equivalent PuPu8Zr4 cuboctahedra, edges with eighteen equivalent PuPu8Zr4 cuboctahedra, faces with eight equivalent ZrPu12 cuboctahedra, and faces with twelve equivalent PuPu8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PuIn by Materials Project

PuIn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing PuPu6In6 cuboctahedra. There are four shorter (3.31 Å) and two longer (3.47 Å) Pu–Pu bond lengths. There are four shorter (3.37 Å) and two longer (3.38 Å) Pu–In bond lengths. In is bonded in a 12-coordinate geometry to six equivalent Pu and six equivalent In atoms. There are four shorter (3.31 Å) and two longer (3.47 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SmPu by Materials Project

PuSm crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Sm atoms to form PuSm6Pu6 cuboctahedra that share corners with eighteen equivalent PuSm6Pu6 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with twelve equivalent SmSm6Pu6 cuboctahedra, faces with eight equivalent PuSm6Pu6 cuboctahedra, and faces with twelve equivalent SmSm6Pu6 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.57–3.63 Å. There are four shorter (3.61 Å) and two longer (3.63 Å) Pu–Sm bond lengths. Sm is bonded to six equivalent Pu and six equivalent Sm atoms to form SmSm6Pu6 cuboctahedra that share corners with eighteen equivalent SmSm6Pu6 cuboctahedra, edges with six equivalent SmSm6Pu6 cuboctahedra, edges with twelve equivalent PuSm6Pu6 cuboctahedra, faces with eight equivalent SmSm6Pu6 cuboctahedra, and faces with twelve equivalent PuSm6Pu6 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.57–3.63 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Radiolytic degradation of 240 Plutonium and 242 Plutonium oxalates

Raman, FTIR, and diffuse reflectance spectroscopy were used to study the auto-radiolytic degradation of 240 Pu and 242 Pu oxalates. The significant differences in the lifetimes of 240 Pu and 242 Pu enabled the differentiation between environmental and radiolytic mechanisms. 240 Pu oxalates were observed to decompose to PuOCO 3 at intermediate times (~ 20 weeks) followed by partial conversion to PuO 2 at times greater than one year. Atmospheric oxidation was shown to be the primary decomposition mechanism for 242 Pu(IV) oxalate, and the alpha radiolysis of aquo and oxalate ligands serves as a secondary decomposition mechanism. In conclusion, this study offers a fresh perspective on radiolytic aging, which is crucial for long-term storage applications.

Analytical Techniques in Art Conservation↗

DOE OSTI2025

Smaller and faster: a review of conventional and nanocalorimetry techniques for determining thermophysical properties of nuclear materials

Thermal analysis of nuclear materials is critical for the advancement of nuclear technology. The heat effects associated with heat capacity, phase transformation, and radiation damage can be measured with conventional calorimeters. However, conventional calorimetric techniques are often restricted in terms of heating rate and sample mass, especially when studying the limited amounts of materials subject to extreme conditions. In this review, we summarize conventional calorimetric studies of critical thermophysical and thermochemical properties of pure actinide metals (U, Np, Am, Pu), fast reactor metallic fuel alloy systems (U–Zr, U–Pu–Zr, Pu–U, Pu–Zr), and actinide oxides that are primary constituents or transmutation products in light water reactor fuel rods (U–O, Np–O, Am–O, Pu–O, Pu–U–O). Adiabatic and drop calorimetry have been the primary techniques used for these studies, however the development of fast scanning calorimetry using micro-electro-mechanical-based systems allows determination of thermodynamic properties from smaller sample masses. We report recent investigations that leverage the fast heating rates of nanocalorimetry by itself or combined with other characterization techniques. Furthermore, we then discuss opportunities for nanocalorimetry to provide solutions to some of the technical challenges inherent in thermal analysis of nuclear materials, namely a reduction in sample activity, emulating heating transients, investigation of phase evolution in irradiated samples, and characterization of radiation damage evolution. Nanocalorimetry has the potential to significantly advance the understanding of thermophysical properties in nuclear materials and thus accelerate the development of nuclear technology.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Corrosion-resistant polyurethane coatings from structure-homogenized biorefinery lignin through fractionation and oxypropylation

Using lignin for polyurethane (PU) synthesis is challenging because of its heterogeneous structure, i.e., broad molecule weight (MW) distribution and diverse hydroxyl (OH) functionality. This complexity influences the crosslinking reaction between lignin and isocyanate and affects the quality of PU products. Here, we propose a two-step strategy for lignin structure homogenization by lowering its MW and uniforming OH functionality (step 2). Step 1 involves a bioethanol fractionation process, yielding fractionated lignin with one order lower MW than the raw lignin while exhibiting better processability for the subsequent process. Step 2 is performed by an oxyalkylation process using fractionated lignin that converts phenolic and carboxylic OHs to aliphatic OHs. As a result, we obtained structure-homogenized lignin with good compatibility and crosslinking with hexamethylene diisocyanate for PU coating synthesis. Moreover, PU coatings prepared from structure-homogenized lignin display a defect-free microscopic structure and show better corrosion resistance than coatings fabricated from its raw lignin alternative. Overall, the structure homogenization process is a beneficial way of using lignin as biopolyol in PU synthesis toward the application-oriented design of corrosion-resistant lignin-based PU coatings.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Probing thermodynamics of radiogenic helium and defects in $δ$-plutonium alloys and interactions with adsorbed environmental gases

Differential scanning calorimetry coupled with simultaneous evolved gas analysis (DSC-EGA) on aged δ-Pu samples shows that most radiogenic helium remains trapped within the Pu matrix at temperatures very close to, or slightly above, the melting temperature. Our results indicate that helium release from 50-year-old δ-Pu occurs as a burst just below the melting temperature (>0.994 T m ), with subsequent pressure oscillations as temperature increases. Subordinate quantities of H 2 were also released along with helium. Here, the helium emission tails off and ceases above ~720 – 750°C. In a δ-Pu alloy aged 6 years, the initial helium burst occurs slightly above melting (~1.015 – 1.042 T m ), with a discrete, larger helium spike occurring between 670 and 686°C. The proximity of helium release to the liquidus transition presented challenges in the deconvolution of overlapping process enthalpies, the liquidus endotherm, and the exotherm resulting from bubble collapse, annealing and gas expulsion. Helium’s strong affinity for vacancy binding in a 2He-vac configuration is predicted by Density Functional Theory (DFT) modeling. The measured stored energy associated with the He release events in a 50-year-old δ alloy is on the order of ~ 10–11 J/g, which is significantly higher than stored energies measured in the sub-solidus regimes (~2 J/g) that are related to the solid-state annealing of processing- and radiation-induced defects. This implies that aged δ Pu alloys have a remarkable resilience to accommodate the lattice strain produced by the internal pressure of the helium bubbles and provides further insight into the thermodynamic behavior of aged δ Pu.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Insights into the thermal decomposition of plutonium(IV) oxalate – a DFT study of the intermediate structures

The thermal decomposition of plutonium oxalate to oxide is one of the most studied reactions in actinide chemistry but the intermediates have been the subject of debate for decades. Recent experimental data suggest that the decomposition of Pu(IV) oxalate in air undergoes dehydration first, then reduction to Pu(III) oxalate. The precise structural modifications that take place are unknown as experiments have not been able to fully characterize the intermediates at the microscopic level. To rectify this, we employed solid state density functional theory calculations at the PBE-D3 level with a Hubbard U correction to model the structures and energetics of potential dehydrated Pu(IV) and Pu(III) oxalate intermediate compounds. Based on the theoretical study presented here, the anhydrous analogues of the known hydrated Pu(IV) and Pu(III) oxalates are the preferred crystal structures formed through an overall exothermic reaction process. However, decomposition could proceed through the formation of a higher energy, more complicated 3D lattice structure with frustrated oxalate binding. It is expected that the intermediates presented here could be identified using spectroscopic techniques to enable further insight into the reaction mechanism.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2023

Ab initio modeling and thermodynamics of hydrated plutonium oxalates

An ab initio study on the plutonium oxalate hydrates: Pu 2 (C 2 O 4 ) 3 ·10H 2 O and Pu(C 2 O 4 ) 2 ·6H 2 O, using PBE exchange-correlation with D3 dispersion correction and Hubbard correction for the plutonium atoms, was performed and compared to experimental vibrational spectral and thermodynamic property values. Here we demonstrated that this technique can accurately predict the experimental infrared spectra Pu(III) oxalate hydrate, as well as the Raman peak of PuO 2 (used to calculate the thermodynamic properties of the oxalates). For Pu(IV) oxalate hydrate we found that our predicted structure agreed qualitatively with PXRD measurements, the only available experimental determination of the structure. Using this method at standard temperature and pressure, we predicted standard enthalpies of formation of -6,755 kJ mol -1 and -3,923 kJ mol -1 and standard Gibbs free energy of formation of -5,899 kJ mol -1 and -3,386 kJ mol -1 for Pu 2 (C 2 O 4 ) 3 ·10H 2 O and Pu(C 2 O 4 ) 2 ·6H 2 O, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Assessment of alternative radionuclides for use in a radioisotope thermoelectric generator

238 Pu is the current fuel source for MMRTGs. This is due to favorable properties, such as high decay heat and low gamma emissions. 238 Pu supplies are dwindling rapidly, necessitating the review of potential replacement isotopes for deep space missions. This work considers nine potential replacements, Ac-227, Am-241, Cf-252, Cm-244, Cs-137, Po-210, Sr-90, Th-228, and Th-170. We have assessed performance of alternatives to 238 Pu by modeling the specific decay-heat and gamma spectra of several potential radioisotopes in SCALE-ORIGEN, and comparing these with 238 Pu. An analysis of heat output, heat stability, safety, availability and required mass, baselined against 238 Pu demonstrates that of those radioisotopes studied, 241 Am has properties that make it most conducive for 238 Pu replacement.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

A multi-collector ICP-MS method for quantification of plutonium, uranium, and americium in hair and nails of occupationally or medically exposed individuals

The 239 Pu, 238 U, and 241 Am concentrations and 239 Pu/ 240 Pu, 235 U/ 238 U, and 236 U/ 238 U atom ratios were measured in the hair and nail samples from individuals who donated their bodies to the United States Transuranium and Uranium Registries. Further, the concentration of 239 Pu ranged from 0.22–15.8 ng/kg. The 240 Pu/ 239 Pu isotopic ratios ranged from 0.026 to 0.127 which is consistent with weapons-grade plutonium. Concentration of uranium fell between 1.84 µg/kg and 29.5 µg/kg and 235 U/ 238 U ratios ranged from 4.8×10 -3 to 7.6×10 -3 . Elevated 236 U/ 238 U atom ratios were measured in two cases and ranged from 5.0×10 -6 – 2.4×10 -5 indicating exposure to spent or reprocessed uranium material. The concentration of 241 Am was measured in four hair samples and ranged from 0.02–0.21 ng/kg.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2024

Indications of flat bands driving the δ to α volume collapse of plutonium

On cooling from the melt, plutonium (Pu) undergoes a series of structural transformations accompanied by a ≈ 28% reduction in volume from its δ phase to its α phase at low temperatures. While Pu’s partially filled 5 f -electron shells are known to be involved, their precise role in the transformations has remained unclear. By using calorimetry measurements on α -Pu and gallium-stabilized δ -Pu combined with resonant ultrasound and X-ray scattering data to account for the anomalously large softening of the lattice with temperature, we show here that the difference in electronic entropy between the α and δ phases dominates over the difference in phonon entropy. Rather than finding an electronic specific heat characteristic of broad f -electron bands in α -Pu, as might be expected to occur within a Kondo collapsed phase in analogy with cerium, we find it to be indicative of flatter subbands. An important role played by Pu’s 5 f electrons in the formation of its larger unit cell α phase comprising inequivalent lattice sites and varying bond lengths is therefore suggested.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Plutonium Retention by Crystalline Silicotitanate under Hyperalkaline Conditions Relevant to Tank-Side Cesium-Removal at the Hanford Site

Crystalline silicotitanate (CST) is used in Hanford’s Tank-Side Cesium-Removal (TSCR) process to selectively remove Cs-137 from highly caustic, nitrate-rich tank supernatants. Recent testing with actual waste samples suggests that CST can also retain measurable plutonium (Pu), which could affect radiological classification and disposal pathways for spent CST. To quantify this behavior, Pu partitioning to CST was studied under Hanford-relevant conditions using batch-contact experiments in a representative simulant (2 M NaNO3, 0.7 M NaOH). Isotherm data were measured and distribution ratios calculated, with Cs+ uptake used as benchmark. Under low-carbonate conditions, Pu was retained strongly by CST in systems initially contacted with either PuO2 nanoparticles (Pu(IV)) or aqueous Pu(VI), with distribution ratios of ~2,200–3,700 mL/g, generally exceeding those for Cs+ (~400–1,000 mL/g). Increasing carbonate concentration strongly reduced PuO2 nanoparticle retention; at [Na2CO3] = 1 M, distribution ratios decreased by up to one order of magnitude to roughly 100–300 mL/g. Electron microscopy suggests that Pu retention involves a combination of mechanisms such as PuO2 NP aggregation induced by CST leachate components, and association with CST bead surfaces.

Neumann, J.↗

DOE OSTI2024

Indications of flat bands driving the δ to α volume collapse of plutonium

On cooling from the melt, plutonium (Pu) undergoes a series of structural transformations accompanied by a ≈ 28% reduction in volume from its δ phase to its α phase at low temperatures. While Pu’s partially filled 5f -electron shells are known to be involved, their precise role in the transformations has remained unclear. By using calorimetry measurements on α-Pu and gallium-stabilized δ-Pu combined with resonant ultrasound and X-ray scattering data to account for the anomalously large softening of the lattice with temperature, we show here that the difference in electronic entropy between the α and δ phases dominates over the difference in phonon entropy. Rather than finding an electronic specific heat characteristic of broad $f$-electron bands in α-Pu, as might be expected to occur within a Kondo collapsed phase in analogy with cerium, we find it to be indicative of flatter subbands. An important role played by Pu’s 5$f$ electrons in the formation of its larger unit cell α phase comprising inequivalent lattice sites and varying bond lengths is therefore suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Green Biodegradation: Analysis of Potential Polyurethane-degrading Enzymes and Their Secretion in Chlamydomonas reinhardtii

Plastic pollution is a critical global issue, with only 5% of plastics currently recycled. Polyester polyurethane (PU), a widely used plastic, can potentially be broken down using enzymatic biodegradation rather than mechanical processing that generates microplastics. This study focuses on PS5, a potential PU-degrading enzyme with esterase activity, capable of cleaving ester bonds found in PU structures. Researchers investigated the expression and secretion of PS5 in the green microalga Chlamydomonas reinhardtii, a sustainable production platform capable of generating PU precursors such as lipids and diacids while sequestering carbon. Experiments demonstrated that PS5 significantly outperformed commercial lipase in cleaving the FDA substrate, indicating high esterase activity. Algal transformants expressing PS5 also showed halo formation on Impranil®-agar plates, suggesting PU dispersion degradation. These findings highlight C. reinhardtii as a viable chassis for the production and secretion of plastic-degrading enzymes, offering a sustainable route to both upcycle and degrade PU products at the end of their lifecycle.

Diaz, Crisandra Jade↗

DOE OSTI2025

Bio-Based Polyurethane Materials: Technical, Environmental, and Economic Insights

Polyurethane (PU) is widely used due to its attractive properties, but the shift to a low-carbon economy necessitates alternative, renewable feedstocks for its production. This review examines the synthesis, properties, and sustainability of bio-based PU materials, focusing on renewable resources such as lignin, vegetable oils, and polysaccharides. It discusses recent advances in bio-based polyols, their incorporation into PU formulations, and the use of bio-fillers like chitin and nanocellulose to improve mechanical, thermal, and biocompatibility properties. Despite promising material performance, challenges related to large-scale production, economic feasibility, and recycling technologies are highlighted. The paper also reviews life cycle assessment (LCA) studies, revealing the complex and context-dependent environmental benefits of bio-based PU materials. These studies indicate that while bio-based PU materials generally reduce greenhouse gas emissions and non-renewable energy use, their environmental performance varies depending on feedstock and formulation. The paper identifies key areas for future research, including improving biorefinery processes, optimizing crosslinker performance, and advancing recycling methods to unlock the full environmental and economic potential of bio-based PU in commercial applications.

Jayalath, Piumi↗

NASA NTRS2010

Lunar Surface Stirling Power Systems Using Isotope Heat Sources

For many years, NASA has used the decay of plutonium-238 (Pu-238) (in the form of the General Purpose Heat Source (GPHS)) as a heat source for Radioisotope Thermoelectric Generators (RTGs), which have provided electrical power for many NASA missions. While RTGs have an impressive reliability record for the missions in which they have been used, their relatively low thermal to electric conversion efficiency and the scarcity of plutonium-238 (Pu-238) has led NASA to consider other power conversion technologies. NASA is considering returning both robotic and human missions to the lunar surface and, because of the long lunar nights (14.75 Earth days), isotope power systems are an attractive candidate to generate electrical power. NASA is currently developing the Advanced Stirling Radioisotope Generator (ASRG) as a candidate higher efficiency power system that produces greater than 160 W with two GPHS modules at the beginning of life (BOL) (~32% efficiency). The ASRG uses the same Pu-238 GPHS modules, which are used in RTG, but by coupling them to a Stirling convertor provides a four-fold reduction in the number of GPHS modules. This study considers the use of americium-241 (Am-241) as a substitute for the Pu-238 in Stirling- convertor-based Radioisotope Power Systems (RPS) for power levels from tens of watts to 5 kWe. The Am-241 is used as a substitute for the Pu-238 in GPHS modules. Depending on power level, different Stirling heat input and removal systems are modeled. It was found that substituting Am-241 GPHS modules into the ASRG reduces power output by about one-fifth while maintaining approximately the same system mass. In order to obtain the nominal 160 W of electrical output of the Pu-238 ASRG requires 10 Am-241 GPHS modules. Higher power systems require changing from conductive coupling heat input and removal from the Stirling convertor to either pumped loops or heat pipes. Liquid metal pumped loops are considered as the primary heat transportation on the hot end and water pumped loop/heat pipe radiator is considered for the heat rejection side for power levels above 1 kWe.

Schmitz, Paul C.↗

NASA NTRS2009

Lunar Surface Stirling Power Systems Using Am-241

For many years NASA has used the decay of Pu-238 (in the form of the General Purpose Heat Source (GPHS)) as a heat source for Radioisotope Thermoelectric Generators (RTG), which have provided electrical power for many NASA missions. While RTG's have an impressive reliability record for the missions in which they have been used, their relatively low thermal to electric conversion efficiency (-5% efficiency) and the scarcity of Plutoinium-238 (Pu-238) has led NASA to consider other power conversion technologies. NASA is considering returning both robotic and human missions to the lunar surface and, because of the long lunar nights (14 earth days) isotope power systems are an attractive candidate to generate electrical power. NASA is currently developing the Advanced Stirling Radioisotope Generator (ASRG) as a candidate higher efficiency power system that produces greater than 160 watts with 2 GPHS modules at the beginning of life (BOL) (-30% efficiency). The ASRG uses the same Pu-238 GPHS modules, which are used in RTG, but by coupling them to a Stirling convertor provides a 4-fold reduction in the number of GPHS modules. This study considers the use of Americium 241 (Am-241) as a substitute for the Pu-238 in Stirling convertor based Radioisotope Power Systems (RPS) for power levels from 1 O's of watts to 5 kWe. The Am-241 is used as a replacement for the Pu-238 in GPHS modules. Depending on power level, different Stirling heat input and removal systems are modeled. It was found that substituting Am-241 GPHS modules into the ASRG reduces power output by about 1/5 while maintaining approximately the same system mass. In order to obtain the nominal 160 watts electrical output of the Pu-238 ASRG requires 10 Am-241 GPHS modules. Higher power systems require changing from conductive coupling heat input and removal from the Stirling convertor to either pumped loops or heat pipes. Liquid metal pumped loops are considered as the primary heat transportation on the hot end and water pumped loop/heat pipe radiator is considered for the heat rejection side for power levels above 1 kWe.

Schmitz, Paul C.↗