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DOE OSTI2021

Metal–Organic Framework Based Hydrogen-Bonding Nanotrap for Efficient Acetylene Storage and Separation

The removal of carbon dioxide (CO 2 ) from acetylene (C 2 H 2 ) is a critical industrial process for manufacturing high purity C 2 H 2 . However, it remains challenging to address the trade-off between adsorption capacity and selectivity, on account of their similar physical properties and molecular sizes. To overcome this difficulty, here we report a novel strategy involving the regulation of hydrogen-bonding nanotrap on the pore surface to promote the separation of C 2 H 2 /CO 2 mixtures, in three isostructural metal-organic frameworks (MOFs, named as MIL-160, CAU-10H, and CAU-23, respectively). Among them, MIL-160, which has abundant hydrogen-bonding acceptors as nanotraps, can selectively capture acetylene molecules and demonstrates ultra-high C 2 H 2 storage capacity (191 cm 3 g –1 , or 213 cm 3 cm –3 ) but much less CO 2 uptake (90 cm 3 g –1 ) under ambient conditions. The C 2 H 2 adsorption amount of MIL-160 is remarkably higher than the other two isostructural MOFs (86 cm 3 g –1 and 119 cm 3 g –1 for CAU-10H and CAU-23 respectively) under the same conditions. More importantly, both simulation and experimental breakthrough results show that MIL-160 sets a new benchmark for equimolar C 2 H 2 /CO 2 separation in terms of the separation potential (Δq break = 5.02 mol/kg) and C 2 H 2 productivity (6.8 mol/kg). In addition, in-situ FT-IR experiments combined with computational modeling further reveal that the unique host-guest multiple hydrogen-bonding interactions between the nanotrap and C 2 H 2 is the key factor for achieving extraordinary acetylene storage capacity and superior C 2 H 2 /CO 2 selectivity. Furthermore, this work provides a novel and powerful approach to address the trade-off of this extremely challenging gas separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Coupled Neutronic and Thermal Hydraulic Analysis of a Natural Circulation Based Small Modular Reactor (SMR) Using VERA-CS

As part of the work supported by a US Department of Energy (DOE) Office of Nuclear Energy Gateway for Accelerated Innovation in Nuclear FY 2020 Voucher, Holtec International subsidiary SMR LLC (hereinafter referred to as Holtec) and Oak Ridge National Laboratory entered into a cooperative research and development agreement (CRADA) to develop coupled multiphysics core models of the Holtec developed small modular reactor (SMR), SMR-160. The scope of the 1 year project was to use the DOE–developed tool set, VERA, to analyze several aspects of a representative SMR-160 core design. The goals of the project were to perform the code-to-code benchmarking and to provide Holtec with a confirmatory calculations to compare against the results with the codes used in the SMR-160 design, identify and resolve areas of discrepancy between the two models to give Holtec a basis for selecting certain tool and model options, and develop a workflow so that the VERA model could be adapted easily to any future changes in the design of the SMR-160 core. The work proceeded in four phases: 1. Developing the initial VERA model based on Holtec-provided core design information; 2. Comparing VERA results with Holtec-provided calculations for the first five cycles; 3. Developing a VERA transient model based on the prior model; and 4. Training Holtec personnel on VERA and hand-off the developed models. This report summarizes at a high level the completed tasks. Details of the tasks and results are reserved for the full report, which will not be publicly released for 5 years per the terms of the CRADA. The report is titled “Coupled Neutronic and Thermal Hydraulic Analysis of a Natural Circulation Based Small Modular Reactor (SMR) using VERA-CS” and has the ORNL technical report number ORNL/TM 2021/2303 (NFE-20-08305)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Simultaneous removal of C 2 H 2 and C 2 H 6 for C 2 H 4 purification by robust MOFs featuring a high density of heteroatoms

Simultaneous removal of C 2 H 6 and C 2 H 2 from C 2 H 4 streams is of great importance in the petrochemical industry but remains a challenging task. To address this challenge, we have selected three isoreticular MOFs with high stability, low cost, and desirable scale-up ability, namely, MOF-303, MIL-160, and CAU-23 and assessed their potential in simultaneous removal of acetylene and ethane for ethylene purification. Each MOF exhibits desirable C 2 H 2 and C 2 H 6 uptake capacity (>5.5 mmol g –1 and >4 mmol g –1 , respectively), as well as good C 2 H 2 /C 2 H 4 selectivity (>2) and C 2 H 6 /C 2 H 4 selectivity (>1.5). Notably, MOF-303 takes up 4.96 mmol g –1 C 2 H 6 at 298 K and 1 bar, the highest value among the three MOFs, with C 2 H 6 /C 2 H 4 selectivity in the range of 1.55–2.47. MIL-160 possesses a very high C 2 H 2 uptake (9.1 mmol g –1 ) and C 2 H 2 /C 2 H 4 selectivity, 10.6 (1 : 1, v/v), at 298 K, much higher than those of all other MOFs tested to date for simultaneous removal of C 2 H 6 and C 2 H 2 from C 2 H 4 . The results from breakthrough experiments confirm that all three MOFs demonstrate excellent performance for C 2 H 4 purification in a ternary mixture of C 2 H 6 /C 2 H 4 /C 2 H 2 (1 : 1 : 1, v/v/v). Here, for MOF-303, MIL-160, and CAU-23, polymer-grade C 2 H 4 up to 0.164, 0.21, and 0.181 mmol g –1 can be obtained from the equimolar ternary mixture in a single separation step from the breakthrough experiment. Additionally, DFT calculations have been performed to further investigate the mechanism of adsorption/separation for C 2 H 6 , C 2 H 4 , and C 2 H 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Investigation of the reaction of 5Al-2.5Sn titanium with hydrogen at subzero temperature

An investigation of the effect of temperature on the surface hydriding reaction of 5Al-2.5Sn titanium exposed to hydrogen at 250 psig was made. The temperature range studied extended from 160 F to -160 F. Reaction conditions were controlled so as to expose a vacuum-cleaned, oxide-free alloy surface to an ultrapure hydrogen atmosphere. Reaction times up to 1458 hours were studied. The hydriding reaction was extremely sensitive to experimental variables and the reproducibility of reaction behavior was poor. However, it was demonstrated that the reaction proceeded quite rapidly at 160 F; as much as 1 mil surface hydriding being observed after exposure for 162 hours. The amount of hydriding appeared to decrease with decreasing temperature at 75 F, -36 F, and -76 F. No surface hydriding was detected either by vacuum fusion analysis or by metallographic examination after exposure for 1458 hours at -110 F or -160 F. Tensile properties were unaffected by surface hydriding of the severity developed in this program (up to 1 mil thick) as determined by slow strain rate testing of hydrided sheet tensile samples.

Williams, D. N.↗

NASA NTRS1973

The reaction of a titanium alloy with hydrogen gas at low temperatures.

An investigation of the effect of temperature on the surface hydriding reaction of Ti-5Al-2.5Sn alloy exposed to hydrogen at 250 psig was made. The temperature range studied extended from 160 to -160 F. Reaction conditions were controlled so as to expose a vacuum-cleaned, oxide-free alloy surface to an ultra-pure hydrogen atmosphere. Reaction times up to 1458 hr were studied. The hydriding reaction was extremely sensitive to experimental variables and the reproducibility of reaction behavior was poor. However, it was demonstrated that the reaction proceeded quite rapidly at 160 F; as much as 1 mil surface hydriding was observed after exposure for 162 hr. The amount of hydriding was observed to decrease with decreasing temperature at 75, 36, and -76 F. No surface hydriding was detected either by vacuum fusion analysis or by metallographic examination after exposure for 1458 hr at -110 or -160 F.

Williams, D. N.↗

NASA NTRS1995

The gaseous extent of galaxies and the origin of Lyman-alpha absorption systems: A survey of galaxies in the fields of Hubble Space Telescope spectroscopic target QSOs

We present initial results of an imaging and spectroscopic survey of faint galaxies in fields of Hubble Space Telescope (HST) spectroscopic target QSOs. The primary objectives of the survey are (1) to determine the incidence, extent, and covering factor of extended gaseous envelopes of luminous galaxies and (2) to determine the fraction of Ly(alpha) absorption systems that arise in luminous galaxies. The goal of the survey is to identify in each field under construction all objects with apparent r-band magnitudes satisfying r less than 21.5 within angular distances to the QSOs satisfying 0 less thyan 1.3'. The current observations cover six fields and are 37% complete to the goal ofthe survey. These observations identify 46 galaxies at redshifts spanning z = 0.0700-0.5526 and at impact parameters to the QSOs spanning rho = 16.6-346.9/h kpc. Of these galaxies, 11 are coincident in redshift with absorption systems and 21 do not give rise to absorption to within sensitive upper limits. Nine galaxies are coincident in redshift with 'Ly(alpha)-forest' absorption systems that show Ly(alpha) absorption but no corresponding metal-line absorption, and two galaxies are coincident in redshift with C IV absorption systems that show both Ly(alpha) and C IV absorption. Various lines of evidence demonstrate that the coincident galaxies are responsible for the corresponding absorption systems and are not present as the result of chance coincidence or merely spatial correlated with the absorption systems. The most important evidence is that there exists a statistical anti-correlation between Ly(aplha) rest-frame equivalent width and the impact parameter. Each of five galaxies with rho = 70-160/h kpc give rise to Ly(alpha) absorption, and just one of nine galaxies with rho greater than 70-160/h kpc gives rise to Ly(alpha) absorption. At least eight of 23 Ly(alpha) absorption systyems arise in galaxies. On the basis of these results we reach the following conclusions: (1) At z less than or approximately = 1 most luminosu galaxies are surrounded by extended gaseous envelopes of approximately = 160/h kpc radius and of roughly unit covering factor. This conclusion confirms previous speculation that normal luminosu galaxies possess extended gaseous halos or extended gaseous disks. (2) At z less than or approximately = 1 the fraction of Ly(aplha) absorption systems-including Ly(alpha)-forest absorption systems-that arise in luminous galaxies is at least 0.32 +/- 0.10 and may be as high as 0.60 +/- 0.19. This conclusion runs contrary to the longstanding belief that Ly(alpha)-forest absorption systems arise in intergalactic clouds.

Lanzetta, Kenneth M.↗

NASA NTRS1995

Analysis of Ultra-Pure Gases by Ion Mobility Spectrometry

Work has continued with the evaluation of the Ion Mobility Spectrometer (IMS) for the analysis of gases having low parts-per-billion (10(exp -9)) water concentration. A modified PCP, inc. MMS-160 Mobility Mass Spectrometer System was used for the analysis of ultra-pure argon and nitrogen. The MMS-160 system permits the mass-identification of unique reactant and product ions observed in the reduced-water host gases. When the water is removed to low ppb levels, higher energy reactant ions are observed. In nitrogen, distinct odd- and even-numbered nitrogen cluster ion mobility peaks are observed, as well as adduct ion peaks from the trace contaminants in the gas. Argon also produces a cluster ion mobility peak and adduct ion peaks from trace components in the gas. Levels of contaminants in these ultra-pure gases can be determined from the ion mobility spectra. A calibrated source was used to provide variable known quantities of water to the pure gas supply of the IMS.

Stimac, Robert M.↗

NASA NTRS2017

An IR Investigation of Solid Amorphous Ethanol-Spectra, Properties, and Phase Changes

Mid- and far-infrared spectra of condensed ethanol (CH3CH2OH) at 10-160 K are presented, with a special focus on amorphous ethanol, the form of greatest astrochemical interest, and with special attention given to changes at 155-160 K. Infrared spectra of amorphous and crystalline forms are shown. The refractive index at 670 nm of amorphous ethanol at 16 K is reported, along with three IR band strengths and a density. A comparison is made to recent work on the isoelectronic compound ethanethiol (CH3CH2SH), and several astrochemical applications are suggested for future study.

Hudson, Reggie L.↗

DOE OSTI2022

Comparisons of Nodal diffusion and whole-core transport methods for multiple cycles of a small Light water reacto

As part of a cooperative research and development agreement between the US department of Energy's Oak Ridge National Laboratory and Holtec International subsidiary SMR LLC, core simulator models of the SMR-160, a light water-cooled and -moderated, natural circulation, small modular reactor, were developed and compared. The model results indicate pin-by-pin power histories, critical boron concentration, and other key performance indicators useful for developing multi-cycle core loading patterns. One model uses industry standard nodal methods with a simple thermal-hydraulics solution, and the other uses an advanced deterministic neutronics solver with a coupled subchannel calculation. The goals of the comparison are to provide the reactor designer with a detailed and coupled core physics reference solution, inform the reactor designer of nodal model best practices based on the code-to-code comparison, and set up a workflow for performing subsequent detailed core simulator calculations. The results of this work will be used in the development of coupled neutronic, thermal hydraulic, and fuel performance models for advanced analysis of the SMR-160. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Large-Area (Ag,Cu)(In,Ga)Se 2 Thin-Film Solar Cells with Increased Bandgap and Reduced Voltage Losses Realized with Bulk Defect Reduction and Front-Grading of the Absorber Bandgap

The 1.24 eV bandgap, 18.8% power conversion efficiency Ag-alloyed chalcopyrite (Ag,Cu)(In,Ga)Se 2 (ACIGS) solar cells are characterized to relate voltage and efficiency improvements to electro-optical (EO) characteristics. Shockley-Read-Hall recombination center defect density, identified and characterized through deep level transient spectroscopy and time-resolved photoluminescence (TRPL), is reduced through potassium and copper treatment optimization. Concomitantly, longer minority carrier lifetimes are achieved, which increases open-circuit voltage (V OC ). Near-conduction band defects associated in earlier studies with light-induced current instability are also mitigated. Analysis of charge-carrier dynamics after single- and two-photon excitation is used to separate recombination at the front interface and in the absorber bulk. From TRPL decay simulations, the authors estimate ranges of key solar cell material characteristics: bulk carrier lifetime T bulk = 110-210 ns, charge-carrier mobility u = 110-160 cm 2 V -1 s -1 , and front interface recombination velocity S front = 700-1050 cm s -1 . This lowest-reported S front for ACIGS absorbers originates from the notched conduction band grading, which also makes the impact of the back interface recombination negligible. It is suggested in the results that solar cell performance enhancements can be made most readily with two distinct strategies: improving device architecture and reducing semiconductor defect densities. Using these approaches, power conversion efficiency in large-area solar cells is improved by 1.1% absolute.

14 SOLAR ENERGY↗

DOE OSTI2021

Comparative analysis of various pretreatments to mitigate fouling and scaling in membrane distillation

Membrane distillation (MD) has shown strong promise for treating hypersaline produced water (PW) streams. Scaling and fouling on the membrane surface, however, have been identified as major challenges for commercialization and widespread application. The focus of this study was to first identify the nature of foulants and scalants on the membrane surface and then investigate the pretreatment strategies that mitigate the extent of fouling and scaling on the membrane surface. Vacuum MD (VMD) was selected for this study because of its higher flux at more moderate feed temperatures that eventually leads better assessment of fouling and scaling on the membrane surface. VMD flux tests were carried out with three different real PW samples at total dissolved solids concentrations in the range of 120-160 g/L. It was found that an efficient pretreatment prior to MD is required to mitigate the fouling potential of the organic matter, mostly suspended constituents, in PW samples. Suspended organics fouled and quickly wetted the MD membrane. Major conventional treatments, including filtration, oxidation, coagulation, air floatation, and aeration were investigated to pretreat the PW before VMD tests. A comprehensive comparative analysis is presented showing that the ultrafiltration and coagulation pretreatments displayed the best performance in mitigating the fouling and scaling, while oxidative pretreatment was found to be effective in reducing the iron concentration to less than 5 ppm. The surface of scaled membranes was carefully characterized to further evaluate the performance of each pretreatment. The components that had the highest tendency to precipitate on the membrane surface were identified as strontium sulfate, calcium carbonate, sodium chloride, iron oxide, and silica. In closing, these findings are supported by thermodynamic estimation of the saturation index.

42 ENGINEERING↗

DOE OSTI2026

Hydrophobic Metal–Organic Frameworks Enable Superior High-Pressure Ammonia Storage through Geometric Design

Hydrophobic metal–organic frameworks (MOFs) are typically overlooked for ammonia storage due to weak host–guest interactions. Here, we demonstrate that four structurally analogous aluminum-based MOFs exhibit a counterintuitive behavior whereby framework geometry, rather than ligand hydrophilicity, determines high-pressure NH 3 adsorption performance. The hydrophobic CAU-23 achieved an exceptional capacity matching hydrophilic analogs despite its poor low-pressure uptake. This pressure-dependent enhancement stems from the unique 4-cis-4-trans geometry of CAU-23 compared to the purely cis arrangement of MIL-160 and KMF-1 and the alternating cis-trans configuration of MOF-303. Critically, CAU-23 retained 95% capacity over three high-pressure cycles, whereas hydrophilic MOFs suffered 39–46% irreversible losses due to strong NH 3 -framework interactions that compromise structural integrity. Grand canonical Monte Carlo simulations reveal that high pressure enables NH 3 clustering through intermolecular hydrogen bonding, bypassing the need for strong host–guest interactions. High-pressure powder X-ray diffraction measurements confirm the exceptional mechanical resilience of CAU-23, showing complete structural recovery upon decompression despite exhibiting the highest pressure sensitivity among the studied MOFs. An extended analog, HE-CAU-23, validates this design principle with further enhanced capacity. Furthermore, these findings reveal a paradigm shift toward hydrophobic MOFs with optimized geometry for high-performance and regenerable gas storage applications.

MOFs↗

DOE OSTI2023

Search for the lepton-flavor violating decay of the Higgs boson and additional Higgs bosons in the e μ final state in proton-proton collisions at s = 13 TeV

A search for the lepton-flavor violating decay of the Higgs boson and potential additional Higgs bosons with a mass in the range 110-160 GeV to an e$^{\pm}\mu^{\mp}$ pair is presented. The search is performed with a proton-proton collision data set at a center-of-mass energy of 13 TeV collected by the CMS experiment at the LHC, corresponding to an integrated luminosity of 138 fb$^{-1}$. No excess is observed for the Higgs boson. The observed (expected) upper limit on the e$^{\pm}\mu^{\mp}$ branching fraction for it is determined to be 4.4 (4.7) $\times$ 10$^{-5}$ at 95% confidence level, the most stringent limit set thus far from direct searches. The largest excess of events over the expected background in the full mass range of the search is observed at an e$^{\pm}\mu^{\mp}$ invariant mass of approximately 146 GeV with a local (global) significance of 3.8 (2.8) standard deviations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Liquid-liquid phase transition of hydrogen and its critical point: Analysis from ab initio simulation and a machine-learned potential

We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. We show that an accurate NequIP model, an E(3)-equivariant neural network potential, accurately reproduces the phase transition present in PBE. Moreover, the computational efficiency of this model allows for substantially longer molecular dynamics trajectories, enabling us to perform a finite-size scaling (FSS) analysis to distinguish between a crossover and a true first-order phase transition. Here, we locate the critical point of this transition, the liquid-liquid phase transition (LLPT), at 1200-1300 K and 155-160 GPa, a temperature lower than most previous estimates and close to the melting transition.

08 HYDROGEN↗

DOE OSTI2021

Effect of Low Temperature Nitrogen Baking on Superconducting Radio Frequency Cavities With Different Frequency

We report the rf performance of several single-cell superconducting radiofrequency cavities frequency ranging from 1.3-3.0 GHz after low temperature baking in nitrogen environment The cavities are treated at different temperature in the range of (120-160oC) for extended period of time (~24-48 hours) with nitrogen gas injection in the furnace. The improvement in Q0 with Q-rise in some case was observed when nitrogen gas was injected at elevated temperature (~250-290 oC) and held at the temperature range 120-200 oC without any degradation in accelerating gradient over the baseline performance. The temperature and time of baking play significant role in dependence of quality factor on accelerating gradient.

Khanal, B.↗

DOE OSTI2021

Forged Ingot Niobium Technology for Accelerator Applications and Scientific Frontiers

Khanal, B.↗

DOE OSTI2024

Advancing Continuous Manufacturing of Metal Organic Frameworks [Abstract]

InnaVenture has succeeded in developing a pilot-scale facility implementing a radically new concept for synthesis of metal-organic framework (MOF) materials based upon a patent-pending evaporative aerosolization-condensation process developed at PNNL. The successful synthesis of kilogram quantities of Ni-MOF-74 in InnaVenture’s facility represents a major step in the advancement of MOFs from being novelty materials to industrial adsorbents. Using this approach, fifteen kilograms of Ni-MOF-74 were synthesized for use in a demonstration adsorption chiller developed for the U.S. Navy. However, the evaporative condensation method for MOF synthesis has so far only been demonstrated for synthesizing MOFs under conditions where the reactants are part of a single homogeneous liquid phase solvent system. For InnaVenture to expand opportunities to support broader commercial applications of MOFs and related nanoporous materials (e.g., metal-aromatic frameworks (MAFs), covalent organic frameworks (COFs)), extension of the method to heterogeneous mixed phase conditions is essential. Examples of commercially promising MOFs that require such synthesis conditions include but are not limited to MIL-101, MIL-88B, MIL-100, MOF-801, MIL-160, MOF-841, and many others. InnaVenture has also informed PNNL that they need to address problems with the low density of MOF particles being generated in their fluidized reactor system. The purpose of this effort is to address both of these challenges.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Doppler Lidar Motion-Correction (DLMC) Value-Added Product Report

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) second ARM Mobile Facility (AMF2) Doppler lidar (S/N 0319-160) was deployed on the German ice breaker Polarstern during the Multidisciplinary Drifting Observatory for the Study of Arctic Climate (MOSAiC) campaign during 2019-2020 (see Figure 1). This was the first deployment of the new AMF2 Doppler lidar, as well as the first ship-based deployment of a Doppler lidar (DL) by ARM. In contrast to land-based deployments, the lidar’s heading (a.k.a. home point) and tilt are constantly changing, and lidar’s radial velocity measurements are impacted by the ship’s motion. Since the beam directions are reported relative to the instrument’s frame of reference, derivation of higher-order data products such as wind speed and direction require that the lidar’s attitude and translational velocity be properly accounted for. The Doppler Lidar Motion-Correction (DLMC) Value-Added-Product (VAP) was developed specifically for ship-based deployments of the Doppler lidar. This VAP combines raw uncorrected data from the DL and simultaneous measurements from the ARM Navigation system (NAV) (Walton 2019) to transform the beam angles from the lidar coordinate system to an Earth-fixed coordinate system. The VAP also removes the contribution of the lidar’s platform velocity from the radial velocity measurements. This report documents the methods used by the DLMC to perform these corrections.

54 ENVIRONMENTAL SCIENCES↗