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DOE OSTI2025

Strength, deformation, and the fcc–hcp phase transition in condensed Kr and Xe to the 100 GPa pressure range

The rare gas solids exhibit systematic differences in crystal structure, phase transition conditions, bond strength, and other physical properties. The physical properties of heavy rare gas solids krypton and xenon are modified by the martensitic phase transition from face-centered cubic to hexagonal close packed structure over a broad pressure range. Crystal structure, strength, and plastic deformation of krypton and xenon have been investigated at 300 K using compression in the diamond-anvil cell with synchrotron angle-dispersive x-ray diffraction and complementary ruby fluorescence spectroscopy for Xe. Stacking faults indicative of the fcc–hcp phase transition are observed at pressures at and above 1.23 ± 0.05 and 1.9 ± 0.6 GPa in Kr and Xe, respectively. The transition remains incomplete in both solids to pressures greater than 100 GPa. Strength determined from stress measurements in Pt and ruby standards at pressures up to 111 GPa and complemented by observations of strain and texture measurements obtained by x-ray diffraction in the radial geometry to 100 GPa indicates similar or higher strength than Ar at all conditions, with significant stiffening at 15–20 GPa. Radial diffraction data reveal the persistence of broad highly textured fcc diffraction lines to 101 GPa in Xe, suggesting that the axial measurements may underestimate the metastable persistence of the fcc phase due to biased sampling of hcp crystallites resulting from preferred crystallite orientation. Kr and Xe are compared with He, Ne, and Ar for a systematic understanding of physical properties and phase equilibria of rare gas solids.

Compressive stress↗

DOE OSTI2025

Langevin Dynamics modeling of gas-phase ion-ion recombination (Final Technical Report)

A self-consistent trajectory simulation approach to model MN reactions (Fig. 1) which incorporates the probability of electron transfer as a Monte Carlo operator (Fig. 2) was developed and published as Liu et al. J. Chem. Phys. 159, 114111 (2023). The electron transfer probability p ET estimated using the two-state Landau-Zener (LZ) theory was incorporated into classical trajectory simulations to elicit predictions of MN reaction cross-section σ (vacuum) or rate constant β (finite pressure). Electronic structure calculations with multireference configuration interaction (MRCI) and large correlation consistent basis sets were used to derive inputs to the LZ theory. The key advance of our trajectory simulation approach is the incorporation of electron transfer probability and the inclusion of the effect of ion-neutral interactions on MN using a Langevin representation of the effect of neutral gas on ions. For H + – H - and Li + – H(D) - pairs, our approach quantitatively agrees with measured speed-dependent cross-sections for up to ~10 5 m/s. For the ion pair Ne + – Cl - , our predictions of the MN rate constant at ~1 torr are a factor of ~2 – 3 higher than the experimentally measured value. Similarly, for Xe + – F - in the pressure range of ~20000 – 80000 Pa, our predictions of the MN rate constant are ~20% lower but are in excellent qualitative agreement with experimental data. The paradigm of using trajectory simulations to self-consistently model MN reactions is the basis for inclusion of additional non-classical, and static magnetic and electric field effects. Subsequent work, published as Roy et al. focused on modeling recombination rate constant for three ion pairs (rare gas Ar + cation and halide anions): Ar + – Cl - , Ar + – Br - , Ar + – I - , 2) considering spin-orbit couplings in the electronic structure calculations to obtain high-fidelity estimates of the electron transfer probability and incorporated within the classical trajectory simulations to elicit predictions. In addition to calculations of ion-ion recombination rate constants, a classical trajectory simulation technique (published as Roy et al. J. Chem. Phys. 162(9), 094104 (2023)) that uses quaternions to represent orientation of non-spherical particles (ions or aerosol particles) was developed to simulate the recombination of diatomic or more generally, polyatomic molecules. Finally, several other ion pairs such as Ne + – Cl - , Kr + – Cl - , were explored using the developed semi-classical trajectory simulations to understand various challenges in tackling electronic structure calculations. Using empirical approaches to parameterize the electron transfer radius, trajectory simulations were also used to probe the effect of ion number density on MN rate constant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Monitoring pipeline integrity of underground gas storage facilities using membrane-based electrochemical sensors

Effective monitoring of internal corrosion risk is crucial to ensuring the safety and longevity of natural gas pipeline infrastructure. While electrochemical sensors are commonly used to assess corrosion rates and corrosion indicators in aqueous fluids, they are rarely used in gas pipelines as these fluids lack the ionic conductivity needed for electrochemical measurements. The inclusion of ion-conductive membranes into electrochemical sensors can extend their functionality into humidified gas streams, providing critical information about emerging corrosion events that are common during withdrawal season in pipeline systems downstream from underground storage facilities. In parallel, new protective films, like those obtained through cold spray coating, are being developed to protect oil and gas pipelines and recover losses in structural integrity due to corrosion damage. Herein, we demonstrate how membrane-based electrochemical sensors (MBES) can be used to monitor fluid corrosivity by examining their response to changes in water content for a wide range of fluid compositions. It was found that MBES readings were highly sensitive to water content changes with membrane conductivity measurements varying from 10 –6 to 10 –1 S cm -1 , and corrosion rate measurements which varied from 10 –7 to 1 mm y -1 . Electron microscopy confirmed that the self-healing characteristics of metal coating films were still active despite their inclusion into an MBES probe. In conclusion, these findings indicate that membrane-based corrosion monitoring can be expanded to monitor coated-pipeline materials and provide early detection of emerging corrosion upsets relevant to underground gas storage facilities.

Electrochemical sensor↗

DOE OSTI2025

Corrosion of Rare-Earth Disilicate Environmental Barrier Coatings in Gas Turbine Environments—Part 2: Microstructure Model

A model for the volatization of ytterbium disilicate (YbDS) by water vapor is developed. The new model is based on the Deal & Grove theory of the thermal oxidation of silicon [1], generalized here to account for the multi-step, second-order chemical reactions for silica depletion, multi-component mixture effects, and the unsteady porous microstructural evolution of the corroded inner zone. With the new model, the fundamental kinetic rate and standard porous media parameters are determined using the atmospheric steam jet impingement experiment of Ridley & Opila [2] and compared to results from the original Deal & Grove model. Fixing the input parameters in each respective model, a validation study (blind prediction) is presented for the high Reynolds number (1 × 105) and high pressure (14.7 atm) burner rig experiment of Wan et al. [3].

Cha, Chong M [Rolls Royce]↗

DOE OSTI2025

Image mapping for multiple charge state beams using a beam induced fluorescence profile monitors

Work continues on a minimally invasive, nitrogen fluorescence gas sheet at the Facility for Rare Isotope Beams (FRIB). A low density gas sheet may be used to observe the 2D transverse beam profile of high intensity, multiple charge state beams with minimal interference. Spatially and temporally correlated profiles are of particular interest in locations where there is significant charge state spread, such as the FRIB linac folding segments. A low-density gas sheet measurement system offers advantages for gas handling in nitrogen sensitive areas, however signal intensity is significantly lower than techniques using higher density gas sheets and jets. This work discusses measurement considerations for photon distributions generated by several spatially separated interaction points and design considerations for a high-sensitivity optics system for handling the expected low signal intensity.

Accelerator Physics↗

DOE OSTI2025

Stomata in-sight: Integrating live confocal microscopy with leaf gas exchange and environmental control

Stomatal anatomy (aperture area, length, and width) influences leaf-level physiology traits including conductance to water vapor. Stomatal anatomy can be visualized in situ by microscopy, but the difficulty of regulating the atmospheric environment of a microscope stage means that the conditions under which imaging is done are rarely physiologically relevant. Alternatively, leaf gas exchange instruments that measure gas fluxes reflect stomatal anatomical characteristics in aggregate, but the relative strengths of anatomical traits to control water use (e.g. size vs density) cannot be firmly established. To reconcile the microscopic stomatal characteristics with leaf-level gas exchange, we describe a tool that combines laser scanning confocal microscopy, gas exchange instruments, and machine-learning image analysis to simultaneously observe anatomical characteristics of many (>40) stomata alongside leaf-level traits like photosynthesis, transpiration, and stomatal conductance. We demonstrate how the tool has the resolution capable of quantifying aperture sizes and variability in maize (Zea mays) leaves under 5 steady-state light/pCO 2 treatments while tightly controlling other environmental variables like relative humidity and temperature. A model used to calculate stomatal conductance from measured apertures and stomatal density accurately matched stomatal conductance measured by gas exchange. This technical advancement will provide insight on how stomatal anatomy and function trade off to influence stomatal conductance and leaf-level water use efficiency.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Measurement of the Ground State Spin and Parity of 22 Al Disfavors Halo Formation

We report the decisive resolution of the ground state spin and parity of the proton–drip line nucleus 22 Al, a prime candidate for a proton halo. The resolution stems from the first 𝛽-delayed charged particle emission experiment in the gas stopping area at the Facility for Rare Isotope Beams (FRIB), leveraging high-intensity, low-energy beams extracted from the Advanced Cryogenic Gas Stopper (ACGS). The pristine beam quality from FRIB and the ACGS enabled a sensitive particle identification technique using thin silicon detectors, allowing for the suppression of the dominant proton background and the first observation of the weak 𝛽-delayed 𝛼 transition from the isobaric analog state in 22 Mg to the 18 Ne ground state. This observation uniquely fixes the 22 Al ground state as 4 + . The valence proton is confined by a dominant 𝑑-wave centrifugal barrier which, combined with the Coulomb repulsion, hinders the tunneling required for halo formation despite the exceptionally low proton separation energy of 22 Al.

20 ≤ A ≤ 38↗

DOE OSTI2026

Contrasting carbon dynamics in grazed and flood-prone grasslands on mineral and degraded peat soils

Ecosystem-scale methane (CH₄) flux measurements from grazed grasslands remain scarce, despite their importance for understanding grassland contributions to the global carbon budget. In this study, we present full annual budgets of both carbon dioxide (CO₂) and CH₄ derived from eddy covariance measurements at two contrasting grazed grasslands: a floodplain grassland at Marchegg, Austria, and an intensively grazed pasture at Sherman Barn, California. By combining continuous, year-round observations of CO₂ and CH₄, this study provides a rare, comparative assessment of greenhouse gas dynamics across distinct climatic, hydrological, and management regimes. Our results highlight how environmental conditions, grazing intensity, and hydrology jointly regulate CO₂ exchange and CH₄ emissions, underscoring the importance of including methane alongside net ecosystem exchange when evaluating grassland carbon balances. At Marchegg, characterized by seasonal flooding and moderate horse grazing on mineral soils, the ecosystem acted as a weak carbon sink in 2024, with a GWP 100 of 42.2 ± 113.4 g CO₂ eq m⁻². Net CO₂ uptake (–27.3 ± 30.2 g C m⁻² yr⁻¹) was partly offset by CH₄ emissions (1.6 ± 0.04 g C m⁻² yr⁻¹), which were strongly linked to soil moisture and inundation events. In contrast, Sherman Barn, a cattle pasture on degraded peat soils, was a consistent carbon source in 2019, with a GWP 100 of 567.6 ± 120.5 g CO₂ eq m⁻², associated with high ecosystem respiration during summer. The site released 125.3 ± 32.2 g C m⁻² yr⁻¹ of CO₂ and 3 ± 0.06 g C m⁻² yr⁻¹ of CH₄. Across both sites, net ecosystem exchange was primarily linked to photosynthetically active radiation and vegetation greenness, while CH₄ fluxes were related to soil moisture rather than grazing intensity. Flooding at Marchegg reduced CO₂ uptake but enhanced CH₄ emissions, highlighting the critical role of flood timing within the growing season. Moreover, inundation appeared to suppress the spread of invasive plant species, emphasizing the ecological value of dynamic hydrological regimes. Together, these findings reveal the complexity of grassland carbon budgets and the need for site-specific, year-round CO₂ and CH₄ monitoring to inform climate-adaptive management strategies.

Carbon sequestration↗

DOE OSTI2025

Controllable oxygen vacancy defect engineering of BiVO 4 porous structures for room temperature NH 3 detection

Controlling structural features of sensing material while judiciously introducing vacancy defect states for revamping the electronic properties of the sample to obtain its superior gas sensing performance, is quite rare. Herein, we report for the first time, the room temperature (RT) ammonia (NH 3 ) detection of peanut-like porous bismuth vanadate (BiVO 4 ) with a stable monoclinic phase. The developed BiVO 4 possess abundant oxygen vacancies and porosity by virtue of calcinations (400–800 ℃). BiVO 4 calcined at 400 ℃ exhibits high selectivity towards NH 3 with a maximum response of 1421 @ 270 ppm at RT, which is 2.5 fold enhanced compared to without calcined BiVO 4 (response of 547 @ 270 ppm NH 3 ). The oxygen defective BiVO 4 appeared highly durable and stable even under high humid conditions (∼60 %). Besides, the porosity of BiVO 4 not only enhances the specific surface area (19.8 m 2 /g) but also results in fast diffusion of NH 3 molecules, leading to a reduction in the decay time (34 s for 90 ppm NH 3 ). The density functional theory (DFT) uncovers that the oxygen vacancy formation in BiVO 4 augments the NH 3 sensing capabilities by enhancing the adsorption energy of NH 3 . This work provides insight into the sensing mechanism of increased response caused by defect engineering and porosity, which will be favourable for fabricating high-performance NH 3 sensors at RT.

DFT analysis↗

DOE OSTI2025

Sub‐5 Ångstrom Porosity Tuning in Calixarene‐Derived Porous Liquids via Supramolecular Complexation Construction

Abstract Sub‐Ångstrom‐level porosity engineering, which is appealing in gas separations, has been demonstrated in solid carbon, polymer, and framework materials but rarely achieved in the liquid phase. In this work, a gas molecular sieving effect in the liquid phase at sub‐5 Ångstrom scale is created via sophisticated porosity tuning in calixarene‐derived porous liquids (PLs). Type II PLs are constructed via supramolecular complexation between the sodium salts of calixarene derivatives and crown ether solvents. The chemical structure variation and assembly behavior of the porous host upon PL construction are monitored by spectroscopy‐, X‐ray‐, and neutron‐scattering techniques. The presence of permanent porosity in calixarene‐derived PLs is verified by pressure swing gas uptake, altered CO 2 physisorption behavior, and molecular simulations. Sub‐5 Ångstrom porosity tuning within the PL phase is achieved by introducing bulky substituted groups on the benzene ring of the calixarene host, which then greatly affects the dynamic motion and transport behavior of CO 2 molecules and the Xe uptake performance. The approach being demonstrated in this work represents a promising pathway to tune and leverage the porosity effect for enhanced gas uptake capacity and selectivity in liquid sorbents.

Li, Errui [Department of Chemistry University of T↗

DOE OSTI2025

Sub-5 Ångstrom Porosity Tuning in Calixarene-Derived Porous Liquids via Supramolecular Complexation Construction

Sub-Ångstrom-level porosity engineering, which is appealing in gas separations, has been demonstrated in solid carbon, polymer, and framework materials but rarely achieved in the liquid phase. In this work, a gas molecular sieving effect in the liquid phase at sub-5 Ångstrom scale is created via sophisticated porosity tuning in calixarene-derived porous liquids (PLs). Type II PLs are constructed via supramolecular complexation between the sodium salts of calixarene derivatives and crown ether solvents. The chemical structure variation and assembly behavior of the porous host upon PL construction are monitored by spectroscopy-, X-ray-, and neutron-scattering techniques. The presence of permanent porosity in calixarene-derived PLs is verified by pressure swing gas uptake, altered CO 2 physisorption behavior, and molecular simulations. Sub-5 Ångstrom porosity tuning within the PL phase is achieved by introducing bulky substituted groups on the benzene ring of the calixarene host, which then greatly affects the dynamic motion and transport behavior of CO 2 molecules and the Xe uptake performance. Further, the approach being demonstrated in this work represents a promising pathway to tune and leverage the porosity effect for enhanced gas uptake capacity and selectivity in liquid sorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Simulations of the fault current limiting operation of a long-length REBCO CORC ® superconducting cable cooled by helium gas

Conductor-on-round-core (CORC®) cables composed of rare-earth-barium-copper-oxide high-temperature superconducting (HTS) tapes are of great interest for power transmission applications due to their many advantages such as high power density, light weight, and low loss. Closed circulation loops of cryogenic helium gas can be used to cool HTS cables down to low temperatures to significantly improve their current-carrying capacity. Coupled circuit-electromagnetic-thermal finite element simulations implemented in the COMSOL Multiphysics package were developed, validated, and then used for simulating the fault current limiting (FCL) performance and the cooling processes of an 8-layer CORC® cable cooled with a flow of cryogenic helium gas. In the simulations, the temperature dependence of the electrical and thermal properties of all component materials is implemented for improved accuracy. To overcome computational challenges caused by the considerable difference in geometrical scales (i.e. few-µm-thick HTS layers versus 10 m-long HTS cable), the model is divided into two separate simulations. The first simulation is performed on the transverse cross-section of the cable to calculate the electric field, heating power and temperature rise in each component of a CORC® cable during FCL operation. The heating power calculated in the first simulation is transferred to the second model to simulate the cooling of a 10 m-long cable after the fault is cleared. The effect of the helium gas flow rate on the cooling process is also investigated to develop strategic approaches for optimizing cooling systems for HTS cables with FCL capability. The simulations indicated that a 40 ms fault with a voltage drop of 20 V m −1 along the cable can result in a temperature increase from 60 K to about 165 K inside the cable, and it takes about 500 s to cool the cable back to nearly 60 K with a flow of cold helium gas at a rate of 5 g s −1 .

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Polymeric ionic liquids containing copper(I) and copper(II) ions as gas chromatographic stationary phases for olefin separations

Copper(I) ions (Cu + ) are used in olefin separations due to their olefin complexing ability and low cost, but their instability in the presence of water and gases limits their widespread use. Ionic liquids (ILs) have emerged as stabilizers of Cu + ions and prevent their degradation, providing high olefin separation efficiency. There is limited understanding into the role that polymeric ionic liquids (PILs), which possess similar structural characteristics to ILs, have on Cu + ion-olefin interactions. Moreover, copper ions with diverse oxidation states, including Cu + and Cu 2+ ions, have been rarely employed for olefin separations. In this study, gas chromatography (GC) is used to investigate the interaction strength of olefins to stationary phases composed of the 1-hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C 6 MIM + ][NTf 2 – ]) IL and the poly(1-hexyl-3-vinylimidazolium [NTf 2 – ]) (poly([C 6 VIM + ][NTf 2 – ])) PIL containing monovalent and divalent copper salts (i.e., [Cu + ][NTf 2 – ] and [Cu 2+ ]2[NTf 2 – ]). The chromatographic retention of alkenes, alkynes, dienes, and aromatic compounds was examined. Incorporation of the [Cu 2+ ]2[NTf 2 – ] salt into a stationary phase comprised of poly(dimethylsiloxane) resulted in strong retention of olefins, while its addition to the [C 6 MIM + ][NTf 2 – ] IL and poly([C 6 VIM + ][NTf 2 – ]) PIL allowed for the interaction strength to be modulated. Olefins exhibited greater affinities toward IL and PIL stationary phases containing the [Cu 2+ ]2[NTf 2 – ] salt compared to those with the [Cu + ][NTf 2 – ] salt. Elimination of water from both copper salts was observed to be an important factor in promoting olefin interactions, as evidenced by increased olefin retention upon exposure of the stationary phases to high temperatures. Furthermore, to evaluate the long-term thermal stability of the stationary phase, chromatographic retention of probes was measured on the [Cu 2+ ]2[NTf 2 – ]/[C 6 MIM + ][NTf 2 – ] IL stationary phase after its exposure to helium at a temperature of 110°C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Gas jet targets for direct reaction studies

The study of direct reactions is of broad interest in nuclear physics, providing constraint to models of nuclear structure evolution and data to better understand the creation of the elements. In many cases, however, the data of interest are hindered by backgrounds and poor resolution from contaminants in either the beam, the target, or both. The use of a gas jet can overcome some of these issues through clever engineering, providing a reaction target that is chemically pure and thin enough to significantly reduce the impact on experimental resolution. This Perspective will discuss the effort to design, construct, and operate gas jet targets for direct reaction studies in the rare isotope era.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Producing Dollars from Produced Water: How we Get There and Why we Should

Recent studies have shown that produced water and drill cuttings from the development of unconventional shale in Appalachia has a significant source of valuable critical minerals, including lithium, putting Pennsylvania in a unique position to capitalize. This session presents how we capitalize on this opportunity to produce dollars from produced water, the opportunities, and the challenges.

critical minerals, lithium, rare earth elements↗

DOE OSTI2026

Reducing the Cost of Fatigue Crack Growth Testing for Storage Vessel Steels in Hydrogen Gas

Hydrogen storage pressure vessels are designed against fatigue crack growth, and the ASME Boiler and Pressure Vessel Code requires the fatigue crack growth rate (da/dN) vs. stress-intensity factor range (ΔK) relationship of the construction steel to be measured directly in hydrogen gas. These measurements are notoriously slow and expensive: the cyclic loading frequencies prescribed by standards (often 0.1 Hz) are two or more orders of magnitude below those for conventional fatigue testing, individual tests run for days to weeks, and the high-pressure test-chamber set-up imposes a significant per-specimen labor cost. Due to these time and cost constraints, near-threshold data—the regime most valuable for extending design fatigue life—are rarely generated for ferritic storage vessel steels in hydrogen gas.

08 HYDROGEN↗

DOE OSTI2025

Multigas Adsorption with Single-Site Cooperativity in a Metal-Organic Framework

Cooperative gas adsorption in metal-organic frameworks (MOFs) is a rare phenomenon that generally involves long-range communication between multiple binding sites. We demonstrate a MOF containing cobalt(II)-methyl sites that selectively and reversibly capture two carbon monoxide (CO) molecules per site, leading to record-high adsorption capacities at ambient temperatures and pressures. Gas adsorption and structural, spectroscopic, and computational analyses support a mechanism in which binding of one CO molecule triggers a spin transition, followed by binding of a second CO molecule and migratory insertion of the first CO molecule into the cobalt-methyl bond to form an acetyl. The greater binding affinity associated with the second CO results in sigmoidal adsorption isotherms, a hallmark of cooperativity and phase-change materials, despite the absence of long-range interactions within the framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Multicaloric Cryocooling Using Heavy Rare-Earth Free La(Fe,Si) 13 -Based Compounds

The transition toward a carbon-neutral society based on renewable energies goes hand in hand with the availability of energy-efficient technologies. Here, magnetocaloric cooling is a very promising refrigeration technology to fulfill this role regarding cryogenic gas liquefaction. However, the current reliance on highly resource critical, heavy rare-earth-based compounds as magnetocaloric material makes global usage unsustainable. Here, we aim to mitigate this limitation through the utilization of a multicaloric cooling concept, which uses the external stimuli of isotropic pressure and magnetic field to tailor and induce magnetostructural phase transitions associated with large caloric effects. In this study, La 0.7 Ce 0.3 Fe 11.6 Si 1.4 is used as a nontoxic, low-cost, low-criticality multiferroic material to explore the potential, challenges, and peculiarities of multicaloric cryocooling, achieving maximum isothermal entropy changes up to −28 J (kg K) −1 in the temperature range from 190 K down to 30 K. Thus, the multicaloric cooling approach offers an additional degree of freedom to tailor the phase transition properties and may lead to energy-efficient and environmentally friendly gas liquefaction based on designed-for-purpose, noncritical multiferroic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗