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DOE OSTI2025

Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate

Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are limited by short accessible time and length scales whereas classical force fields struggle with accuracy. Herein, we explore the structure and thermodynamics of complex monovalent-divalent ion pairs using Na 2 SO 4 (aq) as a case study by applying a machine learning interatomic potential (MLIP) trained on density functional theory (DFT) data. Our MLIP-based approach reproduces key bulk properties such as density and radial distribution functions of water. We provide the hydration structure of the sodium and sulfate ions in the 0.1–2 M concentration range and the one-dimensional and two-dimensional potentials of mean force for the sodium–sulfate ion pairing at the low concentration limit (0.1 M), which are inaccessible to DFT. At low concentrations, the sulfate ion is strongly solvated, leading to the stabilization of solvent-separated ion pairs over contact ion pairs. Minimum energy pathway analysis revealed that coordinating two sodium ions with a sulfate ion is a multistep process whereby the sodium ions coordinate to the sulfate ion sequentially. Finally, we demonstrate that MLIPs allow the study of solvated ions beyond simple monovalent pairs with DFT-level accuracy in their low concentration limit (0.1 M) via statistically converged properties from ns-long simulations.

anions↗

DOE OSTI2024

Phenolic Resin Derived Hard Carbon Anode for Sodium-Ion Batteries: A Review

Sodium-ion batteries are complementary to lithium-ion batteries for grid-scale energy storage applications due to lower cost, safety, and potential for sustainable supply chains. The past decade has witnessed enormous research efforts in developing hard carbon anode materials for sodium-ion batteries. Phenolic resins have received significant attention as hard carbon precursors due to their high carbon yield, highly cross-linked structure, low cost, mature technology, and excellent electrochemical performance of corresponding hard carbon anode. This Review exclusively highlights the state-of-the-art preparation of hard carbon from phenolic resins, and the electrochemical performance in sodium-ion batteries. Cross-linked resins are prepared from three phenolic monomers (phenol, resorcinol, and phloroglucinol) to produce hard carbon. The effects of carbonization temperature on the microstructure, and electrochemical properties of hard carbon have been summarized here. Hard carbon formation, and sodium storage mechanisms have been briefly outlined. Finally, this Review provides an industrial perspective on hard carbon production at scale.

aromatic compounds↗

DOE OSTI2026

Chemical and Structural Insights into Solid Electrolyte Interphase Evolution for Sodium Metal Electrodes

The solid electrolyte interphase (SEI) critically governs the reversibility of sodium metal batteries, through dynamically mediating ion transport and interfacial reactions. However, its kinetic evolution under operating conditions, and how it influences interfacial stability, remains poorly understood. Here, in this study, we reveal that the SEI undergoes coupled chemical and mechanical changes during sodium plating and stripping, leading to spatial and temporal heterogeneity that drives interfacial degradation. Synchrotron operando grazing-incidence wide-angle X-ray scattering and soft X-ray absorption spectroscopy capture the sequential formation and dissolution of inorganic SEI phases (NaF, NaH, NaOH, Na 2 PO 3 F), accompanied by depth-dependent alterations in organic SEI components. Mesoscale modeling connects this evolving SEI heterogeneity to localized current density fluctuations and stress accumulation at the Na interface, identifying pathways to electrically isolated sodium formation. These findings show that SEI instability fundamentally limits reversibility in sodium metal batteries, and that controlling SEI chemistry–mechanics coupling is essential to achieving its durability.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Dual receptor-sites reveal the structural basis for hyperactivation of sodium channels by poison-dart toxin batrachotoxin

The poison dart toxin batrachotoxin is exceptional for its high potency and toxicity, and for its multifaceted modification of the function of voltage-gated sodium channels. By using cryogenic electron microscopy, we identify two homologous, but nonidentical receptor sites that simultaneously bind two molecules of toxin, one at the interface between Domains I and IV, and the other at the interface between Domains III and IV of the cardiac sodium channel. Together, these two bound toxin molecules stabilize α/π helical conformation in the S6 segments that gate the pore, and one of the bound BTX-B molecules interacts with the crucial Lys1421 residue that is essential for sodium conductance and selectivity via an apparent water-bridged hydrogen bond. Overall, our structure provides insight into batrachotoxin’s potency, efficacy, and multifaceted functional effects on voltage-gated sodium channels via a dual receptor site mechanism.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Critically assessing sodium-ion technology roadmaps and scenarios for techno-economic competitiveness against lithium-ion batteries

Sodium-ion batteries have garnered notable attention as a potentially low-cost alternative to lithium-ion batteries, which have experienced supply shortages and price volatility for key minerals. Here we assess their techno-economic competitiveness against incumbent lithium-ion batteries using a modelling framework incorporating componential learning curves constrained by minerals prices and engineering design floors. We compare projected sodium-ion and lithium-ion price trends across over 6,000 scenarios while varying Na-ion technology development roadmaps, supply chain scenarios, market penetration and learning rates. Assuming that substantial progress can be made along technology roadmaps via targeted research and development, we identify several sodium-ion pathways that might reach cost-competitiveness with low-cost lithium-ion variants in the 2030s. In addition, we show that timelines are highly sensitive to movements in critical minerals supply chains—namely that of lithium, graphite and nickel. Our modelled outcomes suggest that being price advantageous against low-cost lithium-ion variants in the near term is challenging and increasing sodium-ion energy densities to decrease materials intensity is among the most impactful ways to improve competitiveness.

25 ENERGY STORAGE↗

DOE OSTI2022

System-Level Comparison of Sodium and Salt Systems in Support of the Gen3 Liquids Pathway

This paper presents the comparison of the annual performance and the Levelised Cost of Energy (LCOE) of two high- temperature solar power tower configurations using a 565MWth chloride salt receiver and a 540 MWth liquid sodium receiver. Each power tower consists of a sodium or salt receiver, a 175 m high concrete tower, and a two-tank chloride salt system for thermal energy storage (TES). The power plants were simulated using SolarTherm to estimate their energy per year, capacity factor, and LCOE. The simulation was verified against the System Advisor Model (SAM), showing that the LCOE calculation differences are within ±1.0%. Results showed that the sodium-receiver system yields 69.60 USD/MWh real LCOE, versus 78.55 USD/MWh for the chloride salt system. Results also showed that sodium wins here due to a smaller and more efficient receiver, enabled by higher flux limits and reduced field size, leading to less mirror reflective area and site improvement cost.

capacity factor↗

DOE OSTI2025

Cesium exhibits different mesoscale segregation and ion pairing than lithium, sodium, or potassium in concentrated alkaline aqueous nitrite solutions

Understanding ion pairing in concentrated alkaline electrolytes facilitates the prediction and control of chemical processes in nuclear waste. While sodium is the dominant alkali metal in such systems, cesium often exhibits distinct bulk behavior relative to lighter alkali cations. Aqueous mixtures of cesium hydroxide and sodium nitrite were compared to alkali hydroxide analogs using small-angle x-ray scattering, revealing that cesium disrupts the sodium nitrite electrolyte structure, forming cesium-rich domains. This mesoscale segregation contrasts with the near-ideal mixing observed in other mixed hydroxide–nitrite systems. Raman spectroscopy indicates cesium–nitrite ion pairing, evidenced by vibrational shifts distinct from those associated with sodium. Multinuclear magnetic resonance spectroscopy further supports cesium–nitrite and cesium–hydroxide association, revealing a distinct local environment for nitrite in cesium-containing solutions. Together, these findings show that cesium promotes a unique solution structure dominated by specific ion pairing within segregated domains. This structural organization may influence radical generation pathways in high-ionic-strength alkaline media relevant to nuclear waste processing and management.

Nienhuis, Emily T. [Pacific Northwest National Lab↗

DOE OSTI2023

Topological electride phase of sodium at high pressures and temperatures

Sodium, a textbook example of a nearly-free-electron metal, exhibits unforeseen pressure-induced behavior including the stabilization of numerous polymorphs—some possessing extremely complex unit cells—as well as a metal-to-insulator transition to the iconic hP4 phase. However, until recently, most of the experimental and theoretical studies on solid sodium have been restricted to the low-temperature regime. In this work, using ab initio evolutionary structure searches coupled with quasiharmonic calculations, we discover seven new phases of sodium that are more stable than the known hP4 phase at pressure-temperature conditions that were recently attained in ramp-compression experiments. From these, our calculations suggest that P6 3 /m Na is the ground state between ≈250 GPa at 710 K and ≈350 GPa at 1900 K. Electronic structure calculations show that this phase is a topological semimetal with a Dirac nodal surface that is protected by a nonsymmorphic symmetry S 2z and an electride owing to its non-nuclear charge localized within one-dimensional honeycomb channels and zero-dimensional cages. Our results highlight the complexity of dense sodium's free-energy landscape and intricate electronic structure that emerges at finite temperatures and conditions where ionic cores overlap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

New constraints on sodium production in globular clusters from the Na 23 ( He 3 , d ) Mg 24 reaction

The star-to-star anticorrelation of sodium and oxygen is a defining feature of globular clusters, but, to date, the astrophysical site responsible for this unique chemical signature remains unknown. Sodium enrichment within these clusters depends sensitively on reaction rate of the sodium destroying reactions 23 Na(p, γ) and 23 Na(p,α). In this paper, we report the results of a 23 Na( 3 He,d) 24 Mg transfer reaction carried out at Triangle Universities Nuclear Laboratory using a 21 MeV 3 He beam. Astrophysically relevant states in 24 Mg between 11 < E x < 12 MeV were studied using high-resolution magnetic spectroscopy, thereby allowing the extraction of excitation energies and spectroscopic factors. Bayesian methods are combined with the distorted wave Born approximation to assign statistically meaningful uncertainties to the extracted spectroscopic factors. For the first time, these uncertainties are propagated through to the estimation of proton partial widths. Our experimental data are used to calculate the reaction rate. The impact of the new rates are investigated using asymptotic giant branch star models. Furthermore, it is found that while the astrophysical conditions still dominate the total uncertainty, intramodel variations on sodium production from the 23 Na(p, γ) and 23 Na(p,α) reaction channels are a lingering source of uncertainty.

20 ≤ A ≤ 38↗

DOE OSTI2023

Inelastic relaxation processes in amorphous sodium silicates

During fracture amorphous oxides exhibit irreversible processes, including inelastic and nonrecoverable relaxation effects in the process zone surrounding the crack tip. Here, classical molecular dynamics simulations were used with a reactive forcefield to evaluate inelastic relaxation processes in five amorphous sodium silicate compositions. Overall, the 20% Na 2 O-SiO 2 (NS20) composition exhibited the most inelastic relaxation, followed by the 15% Na 2 O-SiO 2 (NS15) composition, the 25% Na 2 O-SiO 2 (NS25) composition, and finally the 10% (NS10) and 30% (NS30) Na 2 O-SiO 2 compositions. Coordination analysis of the Na + ions identified that during inelastic relaxation the Na+ ions were increasingly coordinated by nonbridging oxygens (NBOs) for the NS10 and NS15 compositions, which was supported by radial analysis of the O-Na-O bond angles surrounding the crack tip. Across the sodium silicate compositional range, two different inelastic relaxation mechanism were identified based on the amount of bridging oxygens (BOs) and NBOs in the Na+ ion coordination shell. At lower (NS10) and higher (NS30) sodium compositions, the entire structured relaxed toward the crack tip. In contrast at intermediate sodium concentrations (NS20) the Na + ion migrates toward the crack tip separately from the network structure. By developing a fundamental understanding of how modified silica systems respond to static stress fields, we will be able to predict how varying amorphous silicate systems exhibit slow crack growth.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Thermochemical Modeling of Radionuclide Vapor-Liquid Equilibria in Sodium Pools for SFR Mechanistic Source Term Analysis

Mechanistic source term (MST) analysis of sodium fast reactors (SFR) requires understanding of various radionuclide (RN) transport phenomena influencing potential releases from the fuel to the environment. One such phenomenon includes the retention or release of RNs from the sodium coolant pool, representing the step after possible fuel failures and influencing transport to the cover gas region. Thermodynamic vapor-liquid equilibria (VLE) calculations were performed on systems representing SFR sodium pools containing oxygen impurities and radionuclide (RN) inventories. First, an assessment and recreation of a previously developed thermodynamic database was completed, including updates to thermodynamic parameters. The RN inventories used in VLE calculations represented hypothetical source terms that might be released to the pool during previously analyzed fuel failure scenarios. The calculations were performed for all possible combinations of sodium pool size (i.e., total oxygen) and number of failed fuel pins (i.e., total RNs). In this way, multiple ratios of the RN relative to the oxygen impurity (RN:O) were compared for their impact on RN volatility, which is discussed in terms of the vapor fraction (VF), defined as the fraction of the RN that is calculated to exist in the vapor phase at equilibrium above condensed phases of that element. Similar trends in VLE behavior are seen in the equilibrium calculation results for elements of similar chemistry, and for some element types, it was found that the RN:O ratio can be important due to oxide formation, which typically exist in the condensed phase.

Shahbazi, Shayan↗

DOE OSTI2025

Optimization of laser-induced breakdown spectroscopy for liquid sodium analysis

Next-generation nuclear power reactors based on liquid sodium coolant are in development to improve efficiency and safety. Fast breeder reactors could potentially achieve considerably higher fuel burn-up while producing less nuclear waste compared with current commercial technology. Monitoring of impurities in these types of reactors is important in order to prevent blockage of the cooling system or hazardous reactions due to the high reactivity of sodium with water. In this work, laser-induced breakdown spectroscopy is performed on a liquid sodium sample using a custom-built immersion probe system. The probe provides direct line of sight to the sample vessel in argon atmosphere for laser delivery and signal collection. Signatures of sodium, and impurities such as potassium and oxygen have been obtained. The probe height and immersion have a strong influence on the signal level and stability. Argon flow rates of 2 to 5 liters per minute produce no substantial change in signal, suggesting a steady laminar flowing regime. A high signal-to-noise ratio for impurity elements confirms the suitability of this technique for reliable impurity detection and monitoring in the reactor environment.

Gardette, V. [University of Michigan, Ann Arbor, M↗

DOE OSTI2021

Sodium Fire Collaborative Study Progress CNWG Fiscal Year 2021

This report discusses the progress on the collaboration between Sandia National Laboratories (Sandia) and Japan Atomic Energy Agency (JAEA) on the sodium fire research in fiscal year (FY) 2021 and is a continuation of the FY2020 progress report. In this report, we only report the changes made to the current sodium pool fire model in MELCOR. We modified and corrected many control functions to enhance the current model from the FY2020 report. This year’s enhancements relate to better agreement of the suspended aerosol measurement from JAEA’s F7 series tests. Staff from Sandia and JAEA conducted the validation studies of the sodium pool fire model in MELCOR. To validate this pool fire model with the latest enhancement, JAEA sodium pool fire experiments (F7-1 and F7-2) were used. The results of the calculation, including the code-to-code comparisons are discussed as well as suggestions for further model improvement. Finally, recommendations are made for new MELCOR simulations for FY2022.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Sodium Fire Collaborative Study Progress (CNWG Fiscal Year 2022)

This report discusses the progress on the collaboration between Sandia National Laboratories (Sandia) and Japan Atomic Energy Agency (JAEA) on the sodium fire research in fiscal year (FY) 2022 and is a continuation of the FY 2021 progress report. We only report the changes made to the current sodium pool fire model in MELCOR. We modified and corrected many control functions to enhance the fraction of oxygen consumed that reacts to form monoxide (FO2) parameter in the current model from the FY2021 report. This year's enhancements relate to better agreement of the suspended aerosol measurement from JAEA's F7 series tests. Staff from Sandia and JAEA conducted the validation studies of the sodium pool fire model in MELCOR. To validate this pool fire model with the latest enhancement, JAEA sodium pool fire experiments (F7-1 and F7-2) were used. The results of the calculation, including the code-to-code comparisons are discussed as well as suggestions for further model improvement. Finally, recommendations are made for new MELCOR simulations for FY 2023.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1974

Conductivity of boules of single crystal sodium beta-alumina

The ionic and electrochemical polarization characteristics of two boules of single crystal sodium beta-alumina (Na2O.8Al2O3), 2 cm in diameter, were investigated over the range of 25 to 300 C using 2- and 4-probe ac and dc techniques with reversible and ion-blocking electrodes. Textural (or internal) polarization at 27 C was present only in boule 1 which cleaved easily. Interfacial polarization, using solid sodium electrodes, was present at 27 C in the 2-probe conductivities for both boules. Cleaning with liquid sodium at 300 C reduced its magnitude, but some interfacial polarization was still present in the 2-probe conductivities for boule 2 below about 140 C. Above 140 C, with liquid sodium electrodes, the 2-probe conductivities, essentially polarization-free, were given by KT = 3300 exp(-3650/RT). The conductivity of boule 2 at 180 C remained essentially constant with increasing current density up to about 140 milliamps per square centimeter.

Fielder, W. L.↗

NASA NTRS1976

Sodium in the Jovian magnetosphere

Observations of sodium D-line emission from Io and the magnetosphere of Jupiter are reported. A disk-shaped cloud of sodium is found to exist in the Jovian magnetosphere with an inner edge at about 4 Jovian radii and an outer edge at about 10 Jovian radii. The gravitational scale height above the equatorial plane is a few Jovian radii. The data are interpreted in terms of a sputtering model in which the sodium required to maintain the cloud is sputtered off the surface of Io by trapped energetic radiation-belt protons. Conditions on the atmospheric density are obtained. The Keplerian orbits attainable by such escaping sputtered atoms can provide the observed spatial distribution. The required 500-keV proton flux required to provide the 1-10-keV protons which will sputter the sodium at the surface of Io is consistent with the limiting trapped flux determined by ion-cyclotron turbulence.

Mekler, Y.↗

NASA NTRS1976

Jovian sodium plasma

The nature of the sodium plasma created by ionization of the sodium emitted into the environment of Jupiter by Io is discussed. It is shown that the ions form a three-component plasma: cold, thermal, and energetic. Observational evidence for the effect of the plasma on the neutral sodium cloud is presented. The energetic component is predicted to generate ion cyclotron turbulence near the sodium gyrofrequency.

Eviatar, A.↗

NASA NTRS1977

The sodium and hydrogen gas clouds of Io

Models are developed to describe the spatial distribution of gases emitted by Io and are applied to recent observations which indicate extensive gas clouds of hydrogen and sodium in orbit around Jupiter. Hydrogen and sodium atoms are emitted from Io with velocities in the range from 2 to 3 km/sec, with fluxes of about 10 billion and 100 million per sq cm/sec for hydrogen and sodium, respectively. Hydrogen atoms may be formed by photodecomposition of gases such as NH3 or H2S released from the satellite surface and may escape thermally from an exosphere whose temperature is about 500 K. Sodium may be ejected from the surface by energetic particles or by ultraviolet radiation, and it appears that a nonthermal mechanism drawing energy from Jupiter's magnetic field is required in order to account for its release to space.

Smyth, W. H.↗