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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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614 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

High Pressure X-ray Diffraction and Equation of State of Hydrazine

Synchrotron X-ray diffraction has been used to investigate the structure and equation of state (EOS) of hydrazine (N 2 H 4 ) up to 54.3 GPa at 298 K. The diffraction patterns could be fit to a monoclinic unit-cell structure and put strong constraints on previously reported phase transitions documented by vibrational spectroscopy over this pressure range. Pressure–volume ( P–V ) data were fit using a Vinet EOS, yielding parameters: V 0 = 45.2 Å 3 /molecule (fixed), K 0 = 11.8(7) GPa, and K 0 ′ = 6.5(2). Previously measured high-pressure vibrational frequency shifts were used to estimate the vibrational free energy and model P–V–T isotherms from 0 to 1200 K. The results of the P–V–T isotherms are compared to existing shock Hugoniot data on hydrazine and 298 K isotherms for assemblages of possible decomposition products. This comparison suggests dissociation at high density under shock loading. Good correspondence was found between the static lattice EOS as calculated by the model and the previously reported EOS as calculated by density functional theory. Finally, these results resolve existing uncertainties about the EOS and crystal symmetry of hydrazine at high pressure and provide valuable baseline information on this important energetic material.

diffraction↗
DOE OSTI2026

Evaluation of 3D pixel silicon sensors for the CMS Phase-2 Inner Tracker

The high-luminosity upgrade of the CERN LHC requires the replacement of the CMS tracking detector to cope with the increased radiation fluence while maintaining its excellent performance. An extensive R&D program, aiming at using 3D pixel silicon sensors in the innermost barrel layer of the detector, has been carried out by CMS in collaboration with the FBK (Trento, Italy) and CNM (Barcelona, Spain) foundries. The sensors will feature a pixel cell size of 25 × 100 µm 2 , with a centrally located electrode connected to the readout chip. The sensors are read out by the RD53A and CROCv1 chips, developed in 65 nm CMOS technology by the RD53 Collaboration, a joint effort between the ATLAS and CMS groups. This paper reports the results achieved in beam test experiments before and after irradiation, up to a fluence of approximately 2 . 6 × 1 0 16 n eq /cm 2 . Measurements of assemblies irradiated to a fluence of 1 × 10 16 n˙eq/cm 2 show a hit detection efficiency higher than 96% at normal incidence, with fewer than 2% of channels masked, across a bias voltage range greater than 50 V . Even after irradiation to a higher fluence of 1.6 × 10 16 n˙eq/cm 2 , similar performance is maintained over a bias voltage range of 30 V , remaining well within CMS requirements.

3D pixel↗
DOE OSTI2026

Understanding Discharge‐Driven Growth of Cathode Impedance in Ni‐Rich NMC Cathodes

Degradation of LiNi x Mn y Co 1-x-y O 2 (NMC)-based lithium-ion batteries depends strongly on cut-off voltage ranges. In addition to the high upper cut-off voltage, a high depth of discharge (i.e., lower cut-off voltage) significantly worsens cathode impedance growth and capacity fade during long-term cycling. However, there is currently no consensus on the mechanism behind the negative role of a deep discharge. Here, this phenomenon was investigated in graphite||NMC cells with single-crystal cathodes (LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NMC622) or LiNi 0.76 Co 0.14 Mn 0.10 O 2 (NMC76)) using targeted aging protocols (constant high-voltage holds vs. charge–discharge cycling), while monitoring transition-metal (TM) dissolution, cathode-electrolyte interface (CEI) impedance, and NMC surface composition. We demonstrate a correlation between discharge-driven CEI impedance growth and increased TM dissolution. Furthermore, this degradation pathway is more pronounced in lower-Ni NMC622 than in higher-Ni (NMC76) under comparable delithiation states at charge, with both compositions undergoing the H2→H3 phase transition. X-ray photoelectron spectroscopy (XPS) reveals NMC composition-dependent evolution of surface lattice oxygen and restructured surface layer composition between charged and discharged states. These findings add mechanistic depth to the role of discharge as an active driver of interfacial degradation and provide new insights into its composition dependence.

25 ENERGY STORAGE↗
DOE OSTI2026

Revealing the Hidden Third Dimension of Point Defects in Two-Dimensional MXenes

Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering rational defect engineering. Here, we overcome this limitation using an artificial intelligence-guided electron microscopy workflow to map the 3D topology and clustering of atomic vacancies in Ti3C2TX MXene. Our approach reconstructs the 3D coordinates of vacancies across hundreds of thousands of lattice sites, generating robust statistical insight into their distribution that can be correlated with specific synthesis pathways. This large-scale data enables us to classify a hierarchy of defect structures-from isolated vacancies to nanopores-revealing their preferred formation and interaction mechanisms, as corroborated by molecular dynamics simulations. This work provides a generalizable framework for understanding and ultimately controlling point defects across large volumes, paving the way for the rational design of defect-engineered functional 2D materials.

2D materials↗
DOE OSTI2024

Λ polarization from vortex rings as the medium response for jet thermalization

We performed a systematic study on the formation of vorticity rings as the process for jet thermalization in the medium created in high-energy nuclear collisions. In this work, we expanded our previous analysis to a more realistic framework by considering noncentral events and fluctuations in the initial condition. We simulate the formation and evolution of the flow vortex structure in a relativistic viscous hydrodynamic model and study the sensitivity of the proposed “ring observable” (ℛ$^{𝑡}_{Λ}$) that can be measured experimentally through the polarization of Λ hyperons. We show that this observable is robust with respect to fluctuating initial conditions to capture the jet-induced vortex flow signal and further study its dependence on different model parameters, such as the jet's velocity, position, the fluid's shear viscosity, and the collision centrality. The proposed observable is associated with the formation of vorticity in a quark-gluon plasma, showing that the measurement of particle polarization can be a powerful tool to probe different properties of jet-medium interactions and to understand better the polarization induced by the transverse and longitudinal expansions of the medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Engineering 2D Square Lattice Hubbard Models in 90° Twisted GeX/SnX (X =S, Se) Moiré Superlattices

Because of the large-period superlattices emerging in moiré two-dimensional (2D) materials, electronic states in such systems exhibit low energy flat bands that can be used to simulate strongly correlated physics in a highly tunable setup. While many investigations have thus far focused on moiré flat bands and emergent correlated electron physics in triangular, honeycomb, and quasi-one-dimensional lattices, tunable moiré realizations of square lattices subject to strong correlations remain elusive. Here, in this work, we propose a feasible scheme to construct moiré square lattice systems by twisting two or more layers of 2D materials in a rectangular lattice by 90°. We demonstrate the concept with twisted GeX/SnX (X =S, Se) moiré superlattices and calculate their electronic structures from first principles. We show that the lowest conduction flat band in these systems can be described by a square lattice Hubbard model with parameters which can be controlled by varying the choice of host materials, number of layers, and external electric fields. In particular, twisted double bilayer GeSe realizes a square lattice Hubbard model with strong frustration due to the next-nearest-neighbor hopping that could host unconventional superconductivity, in close analogy to the Hubbard model for copper-oxygen planes of cuprate high-temperature superconductors. The presented scheme uses 90° twisted 2D materials with rectangular unit cells as a promising platform for realizing the physical phenomena of square lattice Hubbard models, establishing a new route for studying its rich phase diagram of magnetism, charge order, and unconventional superconductivity in a highly tunable setting.

2-dimensional systems↗
DOE OSTI2023

Electron Microscopy Studies of Soft Nanomaterials

This review highlights recent efforts on applying electron microscopy (EM) to soft (including biological) nanomaterials. We will show how developments of both the hardware and software of EM have enabled new insights into the formation, assembly, and functioning (e.g., energy conversion and storage, phonon/photon modulation) of these materials by providing shape, size, phase, structural, and chemical information at the nanometer or higher spatial resolution. Specifically, we first discuss standard real-space two-dimensional imaging and analytical techniques which are offered conveniently by microscopes without special holders or advanced beam technology. The discussion is then extended to recent advancements, including visualizing three-dimensional morphology of soft nanomaterials using electron tomography and its variations, identifying local structure and strain by electron diffraction, and recording motions and transformation by in situ EM. On these advancements, we cover state-of-the-art technologies designed for overcoming the technical barriers for EM to characterize soft materials as well as representative application examples. Here, the even more recent integration of machine learning and its impacts on EM are also discussed in detail. With our perspectives of future opportunities offered at the end, we expect this review to inspire and stimulate more efforts in developing and utilizing EM-based characterization methods for soft nanomaterials at the atomic to nanometer length scales in academic research and industrial applications.

Imaging↗
DOE OSTI1961

Laboratory Development of a Pot Calcination Process for Converting Liquid Wastes to Solids

Simulated Darex, Purex, Thorex, and TBP-25 wastes were batch-evaporated and calcined to solids. The weight of residue was decreased to ~ 8% of the original waste for Darex, to ~ 4% for Purex, to ~ 2% for Thorex, and ~ 7% for TBP-25 by calcination to 1200°C. Semicontinuous evaporation and calcination to solids at 900°C of Darex and Purex wastes gave volume reduction factors of ~ 8 and 7 to 10, respectively. The nitrate contents of the residues from batch calcination to 800°C were from ~ 0.07 to 0.5 wt % while the nitrate contents of the residues from semicontinuous calcination to 900°C were from ~ 0.1 to 0.7 wt %. Sodium, calcium, and magnesium additives to Purex waste decreased the percent of sulfate volatilized into the condensate from ~ 30% to <0.5%. Replacement of the atmosphere above the waste with nitric oxide decreased ruthenium volatility from 50 to 60% of that originally present in Purex waste to 0.5 to 3.5%. The thermal conductivities for the calcined wastes, measured in situ, were all >0.1 Btu/hr ft °F at ~ 400°F and increased almost linearly with increasing temperature to >0.3 Btu/hr ft °F at ~ 1600°F in all cases studied.

052001* -- Nuclear Fuels-- Waste Processing↗
DOE OSTI2026

Lunar accelerometer network gravitational observatory (LANGO)

With ground-based interferometers detecting hundreds of gravitational-wave (GW) events, GW astronomy has continued to blossom. U.S. and European scientists are developing plans to construct third-generation ground-based interferometers. ESA has proceeded through the mission formulation phase of space-based interferometer in a lower-frequency band, 10 –4 –0.1 Hz. Despite all these exciting developments, there is still a missing frequency band, 0.1–10 Hz. This mid-frequency band is rich with interesting astrophysical events. Coalescence and merger of intermediate-mass black holes (IMBHs) will occur in this frequency band. Coalescing stellar-mass BHs will pass through this frequency band days before they reach the frequency band of LIGO and Virgo. Detection of such signals would enable a mid-frequency detector to issue an advance notice to the high-frequency GW detectors, as well as to optical, x-ray and γ-ray telescopes. We propose Lunar Accelerometer Network Gravitational Observatory (LANGO) to detect GWs in this frequency band. In the first phase (LANGO 1), we propose to deploy four ambient-temperature (250 K) accelerometers in the tetrahedral or in a square configuration on the hemisphere facing the Earth. After successful operation at 250 K, LANGO would be upgraded to a cryogenic (4 K) version with over two orders of magnitude increased sensitivity (LANGO 2), with coherent rejection of seismic noise implemented. LANGO is a full-tensor detector, capable of determining the source direction and wave polarization. Each test mass (TM) is suspended as a pendulum with resonance frequency ∼ 0.01 Hz, thus is only weakly coupled to the lunar surface horizontally. LANGO is designed to detect the relative motion of globally separated, nearly free, TMs by using the Moon as a large quiet platform. LANGO 1 and 2 accelerometers aim at sensitivities ⩽ 10 –11 m s –2 Hz –1/2 and ⩽ 10 –13 m s –2 Hz –1/2 in the horizontal axes over the frequency band of 1 mHz–10 Hz, which yield GW sensitivities 1.1 x 10 -21 Hz -1/2 and 3.8 x 10 -24 Hz -1/2 at 1 Hz, respectively. The LANGO accelerometers will be 10 3 –10 5 times more sensitive than Apollo seismometers. With such sensitivity, LANGO will also make great contribution to the advancement of lunar geophysics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Microstructure-dependent particulate populations in ODS steels revealed by single-particle ICP-TOF-MS

In this work, we evaluated the ability of single-particle inductively coupled plasma time-of-flight mass spectrometry (SP-ICP-TOF-MS) to characterize particulates generated from 300 series stainless steels and oxide dispersion–strengthened (ODS) steels. Particulates were produced using two different rotary tools (cutting disk and grinding bit) to assess the influence of particle generation on effluent particulates. Across all materials and preparation techniques, SP-ICP-TOF-MS detected a substantial population of particles containing the expected constituent elements, with average compositions closely matching the nominal alloy values. A secondary population of Y-bearing particles was evident in ODS steels; their formation is strongly favored in particulates generated using the grinding bit. Specifically, in PM2000, Y-bearing particles were predominantly colocated with Al, whereas in 14YWT, Y-bearing particles were less frequently Fe-free but showed stronger colocation with Ti. These trends are consistent with the known microstructural differences between Y–Al–O oxide particles in PM2000 and finer Y–Ti–O nanoclusters in 14YWT. Together, these results demonstrate that SP-ICP-TOF-MS can resolve distinct particulate populations in complex, multicomponent steels at the femtogram mass scale, enabling particle-resolved insight into microstructure-driven phase separation and preparation-dependent particle generation.

Brubaker, Zach E. [Oak Ridge National Laboratory (↗
DOE OSTI2025

Crystal Growth Scale-Up and Stability of RbSr 2 X 5 :Eu Scintillators

The discovery and development of new scintillation materials support national security needs. In these applications, large volumes of scintillator crystals are needed to achieve efficient screening for contraband. Therefore, one important step in the discovery of new scintillator compositions is testing their feasibility for scale-up and their stability. In this work, high-quality Ø22 mm crystals of two new scintillators RbSr 2 Br 5 :Eu and RbSr 2 I 5 :Eu were grown via the Vertical Bridgman method, and their scintillation properties were characterized. Here, the Ø22 mm RbSr 2 I 5 :Eu crystals could be grown with fast translation rates up to 3.5 mm/h. Both RbSr 2 Br 5 :Eu and RbSr 2 I 5 :Eu had high scintillation performance, including light yields of 46,000 and 61,000 ph/MeV, respectively, for Ø22 × 35 mm crystals. Additionally, properties related to physical stability were investigated, including the coefficients of thermal expansion via high-temperature X-ray diffraction (HTXRD) as well as moisture sensitivity. HTXRD confirmed the absence of solid–solid phase transitions and showed that RbSr 2 Br 5 had minimal thermal expansion anisotropy compared to RbSr 2 I 5 and some other inorganic metal halide scintillators, which favors the growth of large-sized crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Magnetism and magnetoelastic effect in the two-dimensional van der Waals multiferroic CuCrP 2 ⁢S 6

Here, we report a magnetic and neutron diffraction study on the ground state magnetism and field evolution of single-crystal van der Waals multiferroic CuCrP 2 ⁢S 6 . The ordered moments align along the 𝑏 axis in the "𝐴-type" antiferromagnetic configuration with a spin-flop transition along the same direction. Field application along 𝑎 introduces a smooth transition to a fully polarized ferromagnetic state via in-plane spin rotation. These findings resolve the ambiguity of the ground state magnetization direction in CuCrP 2 ⁢S 6 and uncover its field responses, providing a firm basis for future magnetoelectric study. A magnetoelastic coupling effect connecting the interlayer spacing and the magnetic order was further revealed, highlighting the out-of-plane strain as an effective control knob for tuning magnetism both in this system and in related van der Waals magnets.

Guo, Jiasen [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2026

Demonstration of gold nanorod systems for enhanced total efficiency: Experimental and numerical analysis

This study investigates the photothermal performance of gold nanorods engineered to exhibit longitudinal plasmon resonances at 695 nm, 780 nm, and 970 nm. The work combines synthesis, structural characterization, extinction measurements, numerical modeling, and controlled temperature experiments to quantify how nanorod geometry, resonance tuning, concentration, and chamber shape jointly influence heat generation. Transmission electron microscopy confirms that increasing nanorod aspect ratio systematically shifts the longitudinal plasmon peak toward the near-infrared region. Extinction measurements show strong agreement with theoretical predictions, validating the numerical model across two independent datasets. Three chamber geometries were tested under laser excitation at 640 nm, 808 nm, and 980 nm: an ascending stepped base, a flat base, and a descending stepped base. Without nanorods, the ascending geometry produced the highest efficiency due to enhanced natural convection. After introducing gold nanorods, all geometries exhibited substantial thermal enhancement, with total efficiencies exceeding 20%. The strongest improvement was obtained for nanorods resonant at 780 nm with a mass concentration of 4.6 mg/mL implemented on the descending stepped-base geometry. This performance resulted from the combined effect of spectral overlapping with the 808 nm laser, the highest nanorod concentration, and localized heat accumulation that intensified buoyancy-driven flow. The findings demonstrate that total efficiency is governed by a synergistic interplay between optical resonance, nanoparticle concentration, and macroscopic chamber design, revealing the system-level coupling between nanoscale plasmonic absorption and macroscale heat-transfer phenomena. The results provide a validated framework for tuning nanoscale plasmonic absorbers and optimizing thermal systems for applications requiring efficient light-to-heat conversion.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Small Co-doping induced magnetic and electrical transitions in single crystal CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3

CaFe⁢O 3 and CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 single crystals were grown by combing floating-zone method with high oxygen pressure treatment. Both crystals show charge disproportionation of Fe (F⁡e 4+ → F⁡e 3+ + F⁡e 5+ ) accompanied by a metal-to-insulator transition as well as a crystal structural transformation from Pbnm to 𝑃⁢2 1 /𝑛. However, the slight introduction of Co significantly suppresses the critical temperature of charge disproportionation from 290 K in CaFe⁢O 3 to 260 K in CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 . Different from the single antiferromagnetic phase transition as observed in the polycrystalline CaFe⁢O 3 , two sequential antiferromagnetic transitions are found to occur in these two single crystals with the Néel temperatures around 119 and 112 K for CaFe⁢O 3 crystal and 109 and 98 K for CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal, respectively. Neutron diffraction illustrates the formation of a spiral antiferromagnetic structure. Moreover, as the temperature further decreases to 65 K, a third magnetic transition accompanied by a second electrical transition is observed in the slightly Co-doped CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal. In conclusion, first-principles calculations suggest that the introduction of a moderate amount of Co and the peculiar spiral spin texture play an important role in the presence of such new magnetic and electrical transitions.

Xia, Hailiang [Chinese Academy of Sciences (CAS), ↗
DOE OSTI2026

Strain and Defect-Tailored Magnetotransport in NiCo 2 O 4 Thin Films and Freestanding Membranes

Magnetic spinel NiCo 2 O 4 is promising for developing spintronic applications due to its high magnetic Curie temperature, high spin polarization, fast spin dynamics, and strain-tunable magnetic anisotropy, while its electronic and magnetic properties depend sensitively on epitaxial strain and disorder. Here, in this study, we use epitaxial NiCo 2 O 4 thin films and freestanding NiCo 2 O 4 membranes as model systems to reveal the complex interplay of strain and defects in determining the metallicity and magnetotransport properties of the ferrimagnetic spinel. NiCo 2 O 4 on perovskite substrates and NiCo 2 O 4 membranes exhibit insulating behaviors and spin canting, in sharp contrast to the metallic NiCo 2 O 4 films on spinel substrates that possess strong perpendicular magnetic anisotropy. Anisotropic magnetoresistance studies provide critical information about disorder-induced spin scattering and strain-induced tetragonal magnetocrystalline anisotropy, which is corroborated by comprehensive electron microscopy characterizations. Our study presents a promising venue for designing flexible magnetic memory, sensor, and spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Semi-Dynamic Leach Testing of Densified Silicon-based Iodine Waste Forms

Iodine waste forms (IWF) require a conceptual corrosion release model (CCRM) to provide iodine (I) release rates for performance modeling nuclear waste disposal repositories. To develop a CCRM, an understanding of the corrosion mechanisms of the IWF are required along with data from consistent test methods to parameterize the model. The present study has advanced both areas by providing and assessing the corrosion resistance of IWF types based on their processing history in minor variations of semi-dynamic leach tests. The test included a series of semi-dynamic leach tests using monolithic IWFs in deionized water (leachant). Several experiments were conducted under alternate test conditions with changes to temperature, leachant replacement, leachant pH, leachant volume, masking, and surface finish to elucidate if varying these conditions impacted IWF corrosion behavior. Tests were conducted on two classes of IWFs: (1) I-bearing silver-mordenite (AgZ) materials processed by hot isostatic pressing (HIP) at different temperatures, pressures, sizes, and times; and (2) I-bearing silver-functionalized silica aerogels (SFA) processed by either HIP or spark plasma sintering (SPS). The corrosion susceptibility of AgZ samples was influenced by HIP temperature and pressure. The SPS SFAs retained I far better than HIP SFAs. Additional findings in this study include: (1) The iodine dissolution rate decreased with decreasing temperature, (2) a common ion effect may occur and slow dissolution of the host phase if the leachant is not regularly replaced, (3) pH controls the dissolution rate, and (4) the iodine dissolution rate slows with extended test time (up to 224 days). Based on this work, these parameters should thus be represented when developing a CCRM.

corrosion↗
DOE OSTI2026

Joint scheduling of energy, fast and primary frequency response reserves in integrated transmission–distribution networks

Inverter-based distributed energy resources (DERs) connected to distribution networks (DNs) can provide fast frequency support, but their reserve deliverability depends on feeder constraints and differs from synchronous primary frequency response (PFR). Existing transmission–distribution coordination studies usually treat reserve generically or neglect feeder-level feasibility, while frequency-security scheduling studies rarely represent distribution feeders explicitly. This paper develops a bi-level day-ahead scheduling framework for integrated transmission–distribution networks that jointly clears energy, transmission-side PFR, and distribution-side fast frequency response (FFR) under exogenous hourly inertia and largest-loss inputs from an external unit commitment (UC) schedule. The transmission problem is modeled with DC-optimal power flow (OPF) and closed-form second-order cone (SOC) frequency-security constraints, whereas each DN is represented by a reserve-aware branch-flow AC-OPF so that scheduled fast reserves remain deliverable during activation. The bi-level problem is reformulated through Karush–Kuhn–Tucker (KKT) conditions into a mixed-integer SOC program, and a penalty term is used to tighten the distribution-network relaxation. In the reduced test system, lower exogenous inertia increased the required primary response from 179.64 MW to 191.08 MW, distribution-side fast response reduced total frequency-response procurement by up to 4.9%, and neglecting distribution constraints overstated the combined distribution-side energy and reserve award by up to 18%. In the expanded study, the largest case was solved in 2.02 s with a 0.00% optimality gap. Time-domain simulations kept the frequency nadir above 59.0 Hz in all tested hours. These results demonstrate the value of fast-response modeling and distribution-feasible reserve delivery in coordinated market clearing.

Noh, Seung-Gil↗
DOE OSTI2026

Pinning ångström-size solid ionic channels for rare-earth element separation

High-purity rare-earth elements are essential for modern technologies, yet current solvent extraction processes are energy-intensive and environmentally harmful because of inadequate selectivity and ligand toxicity. Although combining size exclusion and binding affinity can improve lanthanide separation, the role of long-range confinement remains underexplored. Here we report lanthanide separation in aqueous systems using extremely confined manganese oxide solid ionic channels with optimized layer spacing. Different lanthanides induce distinct solid-state phase transformations in manganese oxide, creating a strong driving force for separation. Two lanthanide groups, differing by ~1.4 Å in spacing, were identified and confirmed to be stable by density functional theory. The narrower confinement of heavier Group II lanthanides improves cross-group separation by increasing the dehydration barrier for lighter Group I lanthanides without inducing strong binding. Here, we further developed a strategy to pin the confinement dimensions and enhance same-group separation, increasing enrichment factors for La–Nd and La–Pr pairs from 1.6 ± 0.1 and 1.5 ± 0.1 to 5.4 ± 0.1 and 4.2 ± 0.1, respectively.

Chemical engineering↗