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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

On The Deflagration to Detonation Transition in 1.65 g cm -3 Pentaerythritol Tetranitrate

The LANL Weapons Response Group is charged with making determinations for a wide range of scenarios regarding the probability that inadvertent ignition of the high explosive (HE) components might cause nuclear yield, or dispersal of special nuclear material, during assembly/disassembly operations at the Pantex Plant. These scenarios are categorized based on the nature of the ignition causing stimulus, i.e. impact, electrostatic discharge, pressure-shear, etc. However, for all of these scenarios, regardless of how ignition is achieved, there must also be a credible path for the burning HE to transition to detonation for yield or dispersal to occur. If it can be determined that there is no feasible path for deflagration-to-detonation transition (DDT), the scenario space that requires mitigative action is greatly reduced. The strategy to support Weapons Response determinations is to use experimentation and observation to evaluate HE response in severe “overtest” configurations. To increase with confidence in the margins of HE response, these overtests are designed, by controlling parameters known to enhance HE response violence, to be more severe than what is ever encountered in the actual operations environment at the Plant. This study is focused on DDT in pentaerythritol tetranitrate (PETN), a high explosive that is used in LANL’s detonators. PETN is known to be able to DDT at certain densities, and this represents a safety concern. The PETN in LANL’s detonators is commonly a density of 1.65 g cm -3 . However, DDT has never been observed at this density in PETN. In this work, we studied the DDT reaction in 1.65 g cm -3 PETN to determine whether DDT is possible at this density, and if so, what length of PETN is required for the transition to occur. In any of the tests conducted, we did not observe DDT in 1.65 g cm -3 PETN. It is possible that the DDT length for 1.65 g cm -3 PETN is greater than 6” (the available run length in the experiments), but this length is simply not available in a detonator, and is therefore not a concern.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2023

Eu(III) and Cm(III) Complexation by the Aminocarboxylates NTA, EDTA, and EGTA Studied with NMR, TRLFS, and ITC—An Improved Approach to More Robust Thermodynamics

The complex formation of Eu(III) and Cm(III) was studied via tetradentate, hexadentate, and octadentate coordinating ligands of the aminopolycarboxylate family, viz., nitrilotriacetate (NTA 3- ), ethylenediaminetetraacetate (EDTA 4- ), and ethylene glycol-bis(2-aminoethyl ether)-N,N,N',N'-tetraacetate (EGTA 4- ), respectively. Based on the complexones’ pK a values obtained from 1 H nuclear magnetic resonance (NMR) spectroscopic pH titration, complex formation constants were determined by means of the parallel-factor-analysis-assisted evaluation of Eu(III) and Cm(III) time-resolved laser-induced fluorescence spectroscopy (TRLFS). This was complemented by isothermal titration calorimetry (ITC), providing the enthalpy and entropy of the complex formation. This allowed us to obtain genuine species along with their molecular structures and corresponding reliable thermodynamic data. The three investigated complexones formed 1:1 complexes with both Eu(III) and Cm(III). Besides the established Eu(III)–NTA 1:1 and 1:2 complexes, we observed, for the first time, the existence of a Eu(III)–NTA 2:2 complex of millimolar metal and ligand concentrations. Demonstrated for thermodynamic studies on Eu(III) and Cm(III) interaction with complexones, the utilized approach is commonly applicable to many other metal–ligand systems, even to high-affinity ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

High-resolution Giant Metrewave Radio Telescope H I 21 cm Imaging of the Host Galaxy of FRB 20250316A

We report Giant Metrewave Radio Telescope (GMRT) H I 21 cm imaging of NGC 4141, the host galaxy of FRB 20250316A at z = 0.0063. Our GMRT H I 21 cm images have spatial resolutions, at z ≈ 0.0063, of ≈0.48–8.0 kpc, and provide evidence for (i) a companion galaxy, LEDA 2582852, to the southwest, (ii) a nearby (27 kpc distant) H i cloud to the southwest, (iii) disturbances in the H I distributions of both NGC 4141 and LEDA 2582852, and (iv) high H I column densities in the southwestern outskirts of NGC 4141. A Sloan Digital Sky Survey spectrum yields a low metallicity and a high star formation rate (SFR) surface density in the southwestern disk of NGC 4141, and an Hα-based SFR estimate that is significantly higher than that at the same location from the Galaxy Evolution Explorer near-ultraviolet image, indicating a recent burst of star formation. The total SFR of NGC 4141 is also found to be higher via the Hα line than from the 1.4 GHz radio continuum. The above evidence indicates that NGC 4141 has recently (within the last ≈3 Myr) acquired metal-poor gas, via either a merger or accretion, that resulted in the southwestern starburst and that may also have triggered large-scale star-formation activity in NGC 4141, resulting in the formation of the stellar progenitor of FRB 20250316A and the other transients. Our highest-resolution (480 pc) GMRT H I 21 cm image finds no H I 21 cm emission from the location of FRB 20250316A or the nearby star-forming region, suggesting that most of the H I here has been either ionized or converted into the molecular phase. Our nondetection of continuum emission at the location of FRB 20250316A yields the 3σ upper limit νL 1.38 GHz < 4.4 × 10 34 erg s −1 on the 1.38 GHz radio luminosity of a putative persistent radio source associated with FRB 20250316A, one of the strongest constraints on the radio luminosity of such an associated persistent radio source.

Kaur, Balpreet [Pune University (India)] (ORCID:00↗
DOE OSTI2025

Upper Limit for the 248 Cm( 50 Ti, x n) 298− x Og Reaction Cross Section

After the synthesis of element 113, nihonium (Nh) via the 209 Bi( 70 Zn,n) 278 Nh cold fusion reaction using the RIKEN heavy-ion Linear ACcelerator (RILAC) and the GAs-filled Recoil Ion Separator (GARIS), the search for the heaviest isotopes of oganesson was initiated with GARIS-II by means of the 248 Cm( 50 Ti,xn) 298−x Og fusion evaporation reaction. The optimal bombarding energy for the 50 Ti + 248 Cm reaction was determined from the quasielastic barrier distribution extracted from the excitation function of quasielastic backscattering. Here, this method optimizes the compound nucleus formation. The search for Og was conducted for 39 days on the basis of the experimentally derived 50 Ti beam energy of 227.9(5) MeV at the middle of 248 Cm target. A precise analysis of the dataset based on multiple event search strategies revealed no decay chains with a total dose on 248 Cm target of 4.93 × 10 18 50 Ti projectiles, reaching a sensitivity of 0.27 pb and a 1σ upper cross section limit of 0.50 pb.

Gall, Benoît Jean-Paul [University of Strasbourg (↗
DOE OSTI2024

Bringing Alaska's Carbon Ore, Rare Earth, and Critical Minerals (CORE-CM) into Perspective

The final report outlines the outcomes of the Alaska CORE-CM Program, funded by the U.S. Department of Energy under award DE-FE0032050. Led by the University of Alaska Fairbanks and the Alaska Division of Geological and Geophysical Surveys, with assistance from other organizations, the project assessed Alaska's potential for Carbon Ore, Rare Earth Elements, and Critical Minerals (CORE-CM). Leveraging advanced analytical techniques, the project identified high-potential resource basins, evaluated geochemical and satellite data, and conducted targeted field investigations. Findings revealed promising concentrations of critical minerals in legacy samples and newly collected materials. The project also investigated innovative extraction technologies, including BioExtraction and use of supercritical CO2, which show significant promise for sustainable resource recovery. Additionally, the study explored the reuse of waste streams from active mining operations and coal byproducts such as using alkali-activated coal ash to manufacture concrete. Infrastructure and logistical challenges in Alaska’s remote regions are discussed, alongside strategies to establish a Technology Innovation Center aimed at advancing CORE-CM development in Alaska. The report includes actionable insights to support Alaska’s critical role in securing domestic supplies of essential minerals while addressing economic, environmental, and technological challenges.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

High-resolution absorption spectroscopy of room-temperature and jet-cooled ammonia between 59,000 and 93,000 cm -1

Here, we present new high-resolution photoabsorption spectra of ammonia spanning the region between 59,000 cm -1 and 93,000 cm -1 that were recorded by using the Fourier Transform Spectrometer at the Synchrotron SOLEIL. This region extends from just above the Franck-Condon envelope for the $\tilde{A}$ 1 $A$ 2 " ← $\tilde{X}$ 1 $A$ 1 ' transition to well above the NH 3 + $\tilde{X}$ + 2 $A$ 2 " ionization threshold. The spectra were recorded at a measured resolution of 0.23 cm -1 in both a room-temperature cell (293 K) and in a slit-jet supersonic expansion (~70 K). The absolute photoabsorption cross section with an uncertainty of ±5% is also reported for the room-temperature spectrum. The present resolution is a factor of 10 – 100 times higher than in other recently reported broad band spectra of ammonia, and many of the observed bands show partially resolved rotational structure. We have attempted to assign this structure for a number of these bands. The oscillator strengths extracted from the data are in good agreement with previous measurements but, in the case of structured bands, the present higher resolution measurements return higher peak absorption cross sections, that increase further when the sample is cooled. The present higher resolution spectra suggest that a number of previous vibronic band assignments that were based on quantum defect considerations may require some revision. Finally, we discuss the substantial differences between the photoabsorption and photoionization data just above the first ionization threshold.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

A scalable, biopolymer-based microenvironment for electrochemical CO 2 conversion to multicarbon products with current densities over 2 A cm −2

The electrochemical CO 2 reduction reaction (CO 2 RR) relies heavily on the surrounding microenvironment to promote formation of desirable multicarbon (C 2+ ) products. However, microenvironment control to achieve high C 2+ yields at industrially relevant current densities remains a crucial challenge. We report that chitosan, cellulose and chitin biopolymer coatings on CO 2 RR electrocatalysts enhance the microenvironment by increasing local CO 2 /CO concentration, reducing local water activity and providing suitable ion conductivity and local pH. This facile approach achieves C 2+ Faradaic efficiencies of 90 ± 1.7% at 1.6 A cm −2 and C 2+ Faradaic efficiency = 83 ± 3.2% at 2.2 A cm −2 with a formation rate of 5,926 μmol h −1 cm −2 . Importantly, within the cathode, these ion-conductive hydrophilic biopolymers can fully substitute traditional hydrophobic ionomers/binders, such as Nafion, challenging previous assumptions about the non-viability of hydrophilic materials for selective CO 2 RR due to excess interfacial H 2 O. These findings unveil key insights into microenvironment design to enhance C–C coupling through a simple method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Optical depth to reionization from perturbative 21 cm clustering

The optical depth τ is the least well determined parameter in the standard model of cosmology, and one whose precise value is important for both understanding reionization and for inferring fundamental physics from cosmological measurements. Here, we forecast how well future epoch of reionization experiments could constraint τ using a symmetries-based bias expansion that highlights the special role played by anisotropies in the power spectrum on large scales. Given a parametric model for the ionization evolution inspired by the physical behavior of more detailed reionization simulations, we find that future 21 cm experiments could place tight constraints on the timing and duration of reionization and hence constraints on τ that are competitive with proposed, space-based CMB missions provided they can measure k ≈ 0.1 h Mpc -1 with a clean foreground wedge across redshifts spanning the most active periods of reionization, corresponding to ionization fractions 0.2 ≲ x ≲ 0.8. Significantly improving upon existing CMB-based measurements with next-generation 21 cm surveys would require substantially longer observations (~ 5 years) than standard $\mathscr{O}$(1000 hour) integration times. Precise measurements of smaller scales will not improve constraints on τ until a better understanding of the astrophysics of reionization is achieved. In the presence of noise and foregrounds even future 21 cm experiments will struggle to constrain τ if the ionization evolution deviates significantly from simple parametric forms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Edges and Endpoints in 21-cm Observations from Resonant Photon Production

In this work, we introduce a novel class of signatures—spectral edges and endpoints—in 21-cm measurements resulting from interactions between the standard and dark sectors. Within the context of a kinetically mixed dark photon, we demonstrate how resonant dark photon-to-photon conversions can imprint distinctive spectral features in the observed 21-cm brightness temperature, with implications for current, upcoming, and proposed experiments targeting the cosmic dawn and the dark ages. These signatures open up a qualitatively new way to look for physics beyond the Standard Model using 21-cm observations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Williston Basin Carbon Ore, Rare Earth, and Critical Minerals (CORE-CM) Program

The U.S. Department of Energy’s Office of Fossil Energy awarded 13 CORE-CM programs as part of the CORE-CM Initiative, designed to develop the technology and upstream and midstream supply chains to extract rare-earth elements (REEs) and critical minerals (CMs) from the nation’s coal supplies. The intent is to catalyze regional economic growth and job creation while strengthening the use of domestic resources. The Williston Basin CORE-CM Program aims to drive the expansion and transformation of coal and coal-based resource usage within the Williston Basin to produce REEs, CMs, and nonfuel carbon-based products (CBPs). The work constitutes Phase 1 of a long-term program. The objectives of Phase 1 are to identify the existing knowledge base and gaps and to develop a series of assessments/plans, including an initial basinal assessment; a characterization and data acquisition plan; a waste stream reuse plan; a basinal strategies assessment for infrastructure, industries, and business; a technology assessment, development, and field testing plan; a technology innovation center plan(s); and a stakeholder outreach and education plan. The goal of this project is to initiate the development of a new industry in the resource-rich Williston Basin that will catalyze economic growth and job creation through a coalition team of private industry, university, and state, local, and federal government entities. A coalition team of nearly 30 private industry, university, and state, local, and federal government partners was formed for this program. Partners include the University of North Dakota Energy & Environmental Research Center, Institute for Energy Studies, and Nistler College; North Dakota State University; Montana Tech University; Pacific Northwest National Laboratory; Critical Materials Institute; North Dakota Geological Survey; South Dakota Geological Survey; U.S. Geological Survey; North American Coal Corporation; BNI Energy; Basin Electric Power Cooperative; Minnkota Power Cooperative; and many more.

Kay, John P.↗
DOE OSTI2024

Illinois Basin Carbon Ore, Rare Earth, and Critical Minerals (IB-CORE-CM) Initiative (Final Report (Redacted)(Public))

Final Report; Illinois Basin - Carbon Ore, Rare Earth and Critical Mineral (IB-CORE-CM) project team has conducted a comprehensive basin-wide assessment of CORE-CM presence in coal, coal-based, and waste stream resources, as well as a thorough examination of mining practices, separation technologies, and the local infrastructure necessary for producing and providing the needed CORE-CM resources for U.S. industry. This final report details the research, methods, and results of the project.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Detection of Cosmological 21 cm Emission with the Canadian Hydrogen Intensity Mapping Experiment

We present a detection of 21 cm emission from large-scale structure (LSS) between redshift 0.78 and 1.43 made with the Canadian Hydrogen Intensity Mapping Experiment. Radio observations acquired over 102 nights are used to construct maps that are foreground filtered and stacked on the angular and spectral locations of luminous red galaxies (LRGs), emission-line galaxies (ELGs), and quasars (QSOs) from the eBOSS clustering catalogs. We find decisive evidence for a detection when stacking on all three tracers of LSS, with the logarithm of the Bayes factor equal to 18.9 (LRG), 10.8 (ELG), and 56.3 (QSO). An alternative frequentist interpretation, based on the likelihood ratio test, yields a detection significance of 7.1σ (LRG), 5.7σ (ELG), and 11.1σ (QSO). These are the first 21 cm intensity mapping measurements made with an interferometer. We constrain the effective clustering amplitude of neutral hydrogen (H I ), defined as ${{ \mathcal A }}_{{\rm{H}}\,{\rm\small{I}}}\equiv {10}^{3}\,{{\rm{\Omega }}}_{{\rm{H}}\,{\rm\small{I}}}\left({b}_{{\rm{H}}\,{\rm\small{I}}}+\langle \,f{\mu }^{2}\rangle \right)$, where Ω H I is the cosmic abundance of H I , b H I is the linear bias of H I , and $\langle$fμ 2 $\rangle$ = 0.552 encodes the effect of redshift-space distortions at linear order. We find ${{ \mathcal A }}_{{\rm{H}}\,{\rm\small{I}}}={1.51}_{-0.97}^{+3.60}$ for LRGs (z = 0.84), ${{ \mathcal A }}_{{\rm{H}}\,{\rm\small{I}}}={6.76}_{-3.79}^{+9.04}$ for ELGs (z = 0.96), and ${{ \mathcal A }}_{{\rm{H}}\,{\rm\small{I}}}={1.68}_{-0.67}^{+1.10}$ for QSOs (z = 1.20), with constraints limited by modeling uncertainties at nonlinear scales. We are also sensitive to bias in the spectroscopic redshifts of each tracer, and we find a nonzero bias Δ v = - 66 ± 20 km s -1 for the QSOs. We split the QSO catalog into three redshift bins and have a decisive detection in each, with the upper bin at z = 1.30 producing the highest-redshift 21 cm intensity mapping measurement thus far.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

High-Frequency Gravitational Wave Search with ABRACADABRA-10 cm

ABRACADABRA-10 cm has had great success as a pathfinder lumped-element axion dark matter experiment, setting limits on axion dark matter at the GUT scale. Now, using the interaction of gravitational waves with electrodynamics and a change in readout strategy, we use the ABRA-10 cm detector for the first search for high-frequency gravitational waves using a modified axion detector. Potential sources at these high frequencies (10 kHz to 5 MHz) include merging primordial black hole binaries or superradiance, among other beyond the standard model phenomena. This paper presents the design, results, and challenges from the ABRA-10 cm high-frequency gravitational wave search, showing it is possible to simultaneously look for axions and high-frequency gravitational waves with both searches matching theoretical expectations for sensitivity. Additionally, we conducted the first time series transient search with data from an axion experiment, achieving sensitivity to $10^{-4}$ in strain. Scaled directly to the next generation axion experiment, DMRadio-GUT, this sensitivity would imply a reach to 0.01 $M_{\odot}$ primordial black hole mergers at distances around 3 pc, with prospects to go significantly further with modifications to the readout.

Pappas, Kaliroë M.W. [MIT, LNS] (ORCID:00000003425↗
DOE OSTI2025

Dynamical Heating from Dark Compact Objects and Axion Minihalos: Implications for the 21-cm Signal

The temperature of baryons at the end of the cosmic dark ages can be inferred from observations of the 21-cm hyperfine transition in neutral hydrogen. Any energy injection from the dark sector can therefore be detected through these measurements. Dark compact objects and dark-matter substructures can modify the baryon temperature by transferring heat via dynamical friction. In this work, we evaluate the prospects for detecting dynamical friction-induced heating from dark compact objects with a mass in the range $10^2 M_{\odot}$ to $10^5 M_{\odot}$, as well as from axion minihalos, using upcoming 21-cm experiments. We find that both the 21-cm global signal and power-spectrum measurements will be sensitive to dark compact objects that constitute about 10% of the dark matter, and will substantially improve our sensitivity to axion-like particles with masses in the range $10^{-18}$ eV to $10^{-9}$ eV.

Bhalla, Badal [Oklahoma U.] (ORCID:000000030488664↗
DOE OSTI2025

Robust Oxygen‐Vacancy‐Engineered Co(OH) 2 /Cu Heterostructures Boost Nitrate Electroreduction to Ammonia beyond 2 A cm −2

Electrocatalytic nitrate reduction reaction (NO 3 RR) presents a sustainable paradigm for green NH 3 synthesis and NO 3 − wastewater valorization. However, overcoming sluggish NO 3 RR kinetics under industrial-current operation persists as a critical challenge. Herein, robust oxygen vacancy-enriched heterostructures (O v -Co(OH) 2 /Cu) are engineered through in situ electrochemical reconstruction. By coupling Cu-mediated NO 3 − -to-NO 2 − conversion with O v -Co(OH) 2 -accelerated NO 2 − -to-NH 3 transformation, this heterostructured system delivers an unprecedented NH 3 yield rate of 167.8 mg h −1 cm −2 and 97.7% Faradaic efficiency at >2 A cm −2 , while maintaining exceptional current tolerance over 25 h. Operando spectroscopic characterizations and theoretical calculations reveal that the introduction of O v in Co(OH) 2 synergistically accelerates water dissociation to ensure continuous hydrogen supply and optimizes *NOOH adsorption, reducing the energy barrier for the rate-limiting step (*NO 2 to *NOOH). To demonstrate practical viability, a membrane-electrode-assembly electrolyzer integrating NO 3 RR with glycerol oxidation reaction achieves highly effective co-production of NH 3 and formate alongside wastewater treatment. In conclusion, this work offers new insights into the rational design of electrocatalysts through in situ reconstruction-induced vacancy engineering for scalable and practical NO 3 RR applications.

ammonia synthesis↗
DOE OSTI2023

Analysis of the rotationally-resolved infrared spectrum of CD 3 79 Br and CD 3 81 Br between 900 and 1400 cm -1

We report the infrared spectrum of CD 3 79 Br and CD 3 81 Br between 900 cm -1 and 1400 cm -1 has been analyzed at high resolution. In this region, two fundamental vibrational states, v 2 = 1 and v 5 = 1, an overtone state, v 3 = 2, and a combination state, v 3 = v 6 = 1, have been analyzed for both isotopologues. As found in other halomethane molecules, strong Coriolis resonances couple the v 2 = 1 state to the v 5 = 1 state, and similar resonances were also used to describe the coupling found between the v 5 = 1 state to the v 3 = 2 state. A new determination of the K-dependent constant A 0 was performed for each isotopologue through the use of perturbation-allowed transitions. The values for A 0 determined from the analysis are 2.6001898(26) and 2.6001905(27) for CD 3 79 Br and CD 3 81 Br, respectively. Ab initio calculations were performed to examine the efficacy of high-level theoretical calculations to accurately predict spectroscopic constants. The ab initio calculations had variable success with the largest errors associated with the prediction of the ΔB rotational constants of the interacting states

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

Radial density profile and stability of capillary discharge plasma waveguides of lengths up to 40 cm

We measured the parameter reproducibility and radial electron density profile of capillary discharge waveguides with diameters of 650 μm to 2 mm and lengths of 9 to 40 cm. To the best of the authors’ knowledge, 40 cm is the longest discharge capillary plasma waveguide to date. This length is important for ≥10 GeV electron energy gain in a single laser-driven plasma wakefield acceleration stage. Evaluation of waveguide parameter variations showed that their focusing strength was stable and reproducible to <0.2% and their average on-axis plasma electron density to <1%. These variations explain only a small fraction of laser-driven plasma wakefield acceleration electron bunch variations observed in experiments to date. Measurements of laser pulse centroid oscillations revealed that the radial channel profile rises faster than parabolic and is in excellent agreement with magnetohydrodynamic simulation results. We show that the effects of non-parabolic contributions on Gaussian pulse propagation were negligible when the pulse was approximately matched to the channel. However, they affected pulse propagation for a non-matched configuration in which the waveguide was used as a plasma telescope to change the focused laser pulse spot size.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Prediction of Redox Potentials for the Late Actinides Cm to Lr Using Electronic Structure Methods

Our previously developed computational method for calculating the aqueous redox potentials of the early actinides has been extended to the later elements in the actinide series: Cm, Bk, Cf, Es, Fm, Md, No, and Lr in multiple oxidation states. These calculations were performed using density functional theory with small-core pseudopotentials and their associated basis sets. Solvation effects were considered via a supermolecule-continuum approach, with 30 water molecules representing two solvation shells. Both the COSMO and SMD implicit solvation models were utilized. The structural parameters and hydration numbers for Cm(III), Bk(III), Bk(IV), and Cf(III) are in reasonable agreement with the available experimental data. For redox processes involving atomic cations in solution, the B3LYP/COSMO approach predicted redox potentials to within ±0.2 V of experiment for most redox couples, consistent with our prior work. Inclusion of spin-orbit corrections in specific redox pairs, especially those with the later actinides in high oxidation states, yields improved results relative to calculations including only scalar-relativistic corrections. The An +m /An(0) redox potentials were calculated using a Born-Haber cycle incorporating sublimation, ionization, and hydration energies. Due to a lack of experimental data, three sets of ionization energies were used for the Born-Haber cycle. The calculated An(III/0) potentials showed better agreement with experimental data when using the COSMO solvation model and the test set comprising the NIST recommended ionization energies. Furthermore, the Md(II/0) potential was better described with the SMD model, whereas No(II/0) was not well described by all methods. Finally, the computational approach was able to predict redox potentials that for most cases agreed with the current available experimental or estimated data.

Actinides↗