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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Cation Effects on CO 2 Delivery to Cu Electrode in Reactive Capture of CO 2

The direct electrochemical conversion of captured CO 2 , known as reactive capture of CO 2 (RCC), remains a formidable challenge in heterogeneous catalysis. Given that amines are one of the most widely used capture agents for CO 2 , it would be desirable to electrochemically reduce the resultant adducts, such as carbamate, directly in RCC. However, current understanding suggests that the primary species undergoing reduction in RCC with amines is the CO 2 dissociated from the sorbent. Herein, we employ ab initio molecular dynamics (AIMD) with DFT to analyze how the nature of alkali metal cations in the electrolyte affects carbamate at the Cu surface, thereby assessing the possibility of promoting RCC by cation effects. The simulations show that the carbamate’s orientation with respect to the electrode is governed by the optimal distance between the carbamate and the cation, specifically how this distance aligns with the cation’s hydration spheres. Moreover, the slow-growth AIMD results indicate that the CO 2 dissociation barrier correlates with the orientation of carbamate at the interface. When the carbamate resides beyond the cation’s first hydration sphere, it adopts a flat orientation with respect to the surface that promotes the release of CO 2 from the capture agent. In contrast, when the carbamate disrupts the first hydration sphere and exhibits a strong cation−π interaction, it adopts an upright orientation that is less conducive to CO 2 release. These findings reveal a nontrivial cation effect in RCC, suggesting that it should be possible to optimize RCC via the choice of the electrolyte.

ab initio molecular dynamics↗
DOE OSTI2021

Interactions of an Imine Polymer with Nanoporous Silica and Carbon in Hybrid Adsorbents for Carbon Capture

Efficient carbon capture from stationary point sources can be achieved using hybrid adsorbents comprising nanoporous substrates coated with imine polymers. The physical properties of the CO 2 -adsorbing, nanodispersed polymers are altered by their interactions with the substrate, which in turn may impact their capture capacity. We study silica and carbon nanoporous substrates with different pore morphologies that were impregnated with polymer imine with the goal of characterizing the polymer dispersions in the pores. For silica and carbon samples, the mean densities of confined poly(ethylene imine) (PEI) were measured as functions of polymer loading and temperature using small-angle neutron scattering. Strong densification is found for imine polymers imbibed in mesoporous carbon. PEI in nanoporous silica does not experience this strong densification. At high loadings, plugs form, preferably at the pore throats, and can reduce accessible porosity. CO 2 capture measurements show that PEI interactions with the substrate play an important role. In conclusion, PEI in carbon shows the highest capture capacity at low temperatures and the lowest CO 2 adsorption at high temperatures, making it well-suited for temperature swing adsorption applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Physical and Chemical Responses of Amidine-Containing Polymers in the Capture and Release of CO 2

Polymeric materials containing amidine motifs are of high interest due to their ability to reversibly capture and release CO 2 at ambient temperature. Here, in this study, we probe physical and chemical responses of styrene-based copolymers containing linear amidine motifs as functions of CO 2 and inert gas exposures and temperature. A copper-catalyzed azide–alkyne cycloaddition “click” reaction involving N′-propargyl-N,N-dimethylacetamidine is used to modify random copolymers, resulting in an array of linear amidine motifs along the chain backbone with the amount of CO 2 -active amidine controlled by the copolymer composition. Through thermogravimetric measurements, we demonstrate that the amidine-functionalized copolymers efficiently capture CO 2 upon exposure to a stream of CO 2 (at 27 °C) and release it at a slightly elevated temperature (50 °C) when exposed to an inert gas stream (N 2 ). In addition to displaying a maximum adsorption capacity of 22 wt % in the presence of pure CO 2 , the copolymers show composition-dependent direct air capture (DAC) behaviors. Small molecule analogs are used to definitively understand degradation via chemical hydrolysis of the amidine moiety, which leads to insolubility and a large reduction in CO 2 adsorption capacity (1.7 wt %). Neutron vibrational spectroscopy and DFT calculations confirm that CO 2 binds strongly to the amidine motif, inducing a strong bending of the CO 2 molecule from its linear geometry. The coupled insights into mechanisms and behaviors of CO 2 adsorption in amidine-functionalized polymers provides a foundation for future investigations of CO 2 -responsive polymers and soft materials to improve carbon capture and sequestration technologies.

Chun, Danielle J.↗
DOE OSTI2025

Effect of Viscosity of a Deep Eutectic Solvent on CO 2 Capture Performance in an Energy-Efficient Membrane Contactor-Based Process

Greenhouse gas contributions to climate change have driven intense interest in the separation of CO 2 from wet flue gas streams. Deep eutectic solvents (DESs) are an emerging class of highly selective CO 2 absorbents. A prototypical DES, reline, is a mixture of choline chloride and urea. Reline is a thermally stable, nontoxic, and biodegradable solvent with negligible volatility and is inexpensive. We demonstrate a scalable and energy-efficient hollow fiber membrane contactor (HFMC)-based process using a green solvent for CO 2 capture. This process uses reline in HFMC to provide close interfacial interactions and contact between DES and CO 2 . This approach overcomes the disadvantages associated with direct absorption in DES and could potentially be applied to a variety of solvent-based CO 2 capture methods. Commercial, low-cost polymer hollow fiber membranes were evaluated for the capture of CO 2 with reline. From a mixed gas containing N 2 and CO 2 , the DES-based HFMC separated CO 2 with a purity of 97 mol %. The effect of the viscosity of reline on the CO 2 capture performance was investigated by adding water to the reline. The addition of water to reline significantly reduced its viscosity, which led to a permeate flux of 170 mmol/(m 2 ·h) at 35 °C, 4 bar, and 60 wt % water in solvent, which was approximately 8 times higher than that of the pure reline in the membrane contactor system. In situ Fourier transform infrared spectroscopy and nuclear magnetic resonance (NMR) revealed that reline absorbs CO 2 by physical absorption without forming new chemical compounds and that CO 2 separation by reline occurs via the pressure swing mechanism. This research provides fundamental insights about green physical solvent-based separation processes and a pathway toward industrial deployment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Captured QBO‐MJO Connection in a Subseasonal Prediction System

Abstract The quasi‐biennial oscillation (QBO) impacts the Madden‐Julian Oscillation (MJO) activity with a stronger MJO in QBO easterly (QBOE) than QBO westerly (QBOW) winters. However, this relationship is poorly represented in the current generation climate models. For the first time, this paper applies a stratospheric zonal‐mean nudging in a subseasonal prediction system to capture it. Two strong MJO cases in a QBO‐neutral winter are investigated. The QBO temperature and zonal wind anomalies are added separately as well as together to the stratosphere using nudging in MJO case hindcast. Only by nudging the QBO temperature anomalies while leaving the zonal wind free, can the prediction system capture the observed QBO‐MJO connection. The tropopause instability is found positively correlated to the MJO amplitude, but it cannot fully explain the captured connection. The free‐evolving zonal wind anomalies in the stratosphere due to the nudged QBO temperature are crucial for the captured connection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Capture of organic iodides from nuclear waste by metal-organic framework-based molecular traps

Effective capture of radioactive organic iodides from nuclear waste remains a significant challenge due to the drawbacks of current adsorbents such as low uptake capacity, high cost, and non-recyclability. We report here a general approach to overcome this challenge by creating radioactive organic iodide molecular traps through functionalization of metal-organic framework materials with tertiary amine-binding sites. The molecular trap exhibits a high CH 3 I saturation uptake capacity of 71 wt% at 150 °C, which is more than 340% higher than the industrial adsorbent Ag 0 @MOR under identical conditions. These functionalized metal-organic frameworks also serve as good adsorbents at low temperatures. Furthermore, the resulting adsorbent can be recycled multiple times without loss of capacity, making recyclability a reality. In combination with its chemical and thermal stability, high capture efficiency and low cost, the adsorbent demonstrates promise for industrial radioactive organic iodides capture from nuclear waste. The capture mechanism was investigated by experimental and theoretical methods.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Interconnected nanoconfining pore networks enhance catalyst CO 2 interaction in electrified reactive capture

Systems that sequentially capture and upgrade CO 2 from air to fuels/fuel-intermediates, such as syngas and ethylene, rely on an energy-intensive CO 2 release process. Electrified reactive capture systems transform CO 2 obtained directly from carbonate capture liquid into products. Previous reactive capture systems show a decline in Faradaic efficiencies (FE) at current densities above 200 mA/cm 2 . Here we show the chemical origins of this problem, finding that prior electrocatalyst designs failed to arrest, activate, and reduce in situ-generated CO 2 (i-CO 2 ) before it traversed the catalyst layer and entered the tailgas stream. We develop a templated synthesis to define pore structures and the sites of Ni single atoms, and find that carbon-nitrogen-based nanopores are effective in accumulating i-CO 2 via short-range, non-electrostatic interactions between CO 2 molecules and the nanochannel walls. These interactions confine and enrich i-CO 2 within the pores, enhancing its binding and activation. We report as a result carbonate electrolysis at 300 mA/cm 2 with FE to CO of 50% ± 3%, and with <1% CO 2 in the tailgas outlet stream. This corresponds to a projected energy efficiency (EE) to 2:1 syngas of 46% at 300 mA/cm 2 when H 2 is added using a water electrolyzer.

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

Reactive CO 2 capture via controlled amine speciation in non-aqueous electrolytes

Current efforts to integrate CO 2 capture and electrochemical conversion (reactive capture) are often performed under aqueous conditions, resulting in undesired hydrogen evolution and reliance on precious metal catalysts and pure CO 2 streams. Here, in this study, we explore reactive capture in aprotic media. By shifting the amine–CO 2 adduct speciation to carbamic acid (instead of carbamate) in dimethyl sulfoxide, we increased CO 2 uptake threefold compared with an aqueous medium, suppressing hydrogen evolution and supporting a 78% Faradaic efficiency towards CO over an earth-abundant zinc catalyst. Under simulated high-oxygen-content flue gas (17% CO 2 , 17% O 2 , 66% N 2 ), we also obtained up to 43% CO Faradaic efficiency over multiple capture–conversion cycles. Our findings showcase the confluence of reactant speciation, electrolyte composition and electrocatalyst design in enabling selective and active electrochemical transformations.

Gomes, Reginaldo J. [Univ. of Chicago, IL (United ↗
DOE OSTI2020

New chemistry for enhanced carbon capture: beyond ammonium carbamates

Carbon capture and sequestration is necessary to tackle one of the biggest problems facing society: global climate change resulting from anthropogenic carbon dioxide (CO 2 ) emissions. Despite this pressing need, we still rely on century-old technology—aqueous amine scrubbers—to selectively remove CO 2 from emission streams. Amine scrubbers are effective due to their exquisite chemoselectivity towards CO 2 to form ammonium carbamates and (bi)carbonates, but suffer from several unavoidable limitations. In this perspective, we highlight the need for CO 2 capture via new chemistry that goes beyond the traditional formation of ammonium carbamates. In particular, we demonstrate how ionic liquid and metal–organic framework sorbents can give rise to capture products that are not favourable for aqueous amines, including carbamic acids, carbamate–carbamic acid adducts, metal bicarbonates, alkyl carbonates, and carbonic acids. These new CO 2 binding modes may offer advantages including higher sorption capacities and lower regeneration energies, though additional research is needed to fully explore their utility for practical applications. Overall, we outline the unique challenges and opportunities involved in engineering new CO 2 capture chemistry into next-generation technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Quantum dynamics of the temporary capture of light atoms by superfluid helium nanodroplets at very low collision energies (≈1–13 meV): the case of the hydrogen atom and its isotopes

The capture dynamics of a H atom and isotopic variants [D, T and Q (hypothetical isotope of mass equal to four times the mass of H)] by a superfluid helium nanodroplet (HeND) has been investigated theoretically. The HeND (T = 0.37 K) is ( 4 He) N=400 and a mean field quantum hybrid approach [TDDFT (helium) + quantum wave packet (H, D, T or Q)] at zero angular momentum, is used to explore a rather wide range of very low initial kinetic energies (E k,0 ≈ 10–150 K). The analysis of the capture mechanism shows the existence of a dynamical barrier and a dynamical minimum that play key roles to understand the time evolution of the capture, especially the former property. In general, the H atom shows a different behavior from the other isotopes, with the behavior of T and Q being very similar to each other and the D atom behaving inbetween H and T. Besides, it is worth noting that, in principle, at the very low initial kinetic energies considered only “short” and “long” lived atom⋯HeND collision complexes are formed, i.e., in the atom-helium nanodroplet collision only the temporary capture of the atom takes place. The different behaviors observed have been interpreted considering the faster motion of the H atom when colliding with ( 4 He) N=400 and the more quantum character of the H behavior both due to its significantly lower mass. As far as we know, this is the first quantum dynamics study carried out on the collision of light atoms with HeNDs at very low energies.

Sternberg, Michael [Argonne National Laboratory (A↗
DOE OSTI2023

The new Device for Indirect Capture Experiments on Radionuclides at LANSCE: Efforts on measuring the resonance(s) responsible for the extremely large 88 Zr (n,γ) cross section

The thermal neutron capture cross section of 88 Zr was recently reported to be the second largest in nature with the largest resonance integral measured. Presumably, these very large values are caused by a resonance or resonances very near thermal energy. Determining their energies and widths, and hence the shape of the cross section away from thermal energies,is useful for applications. The short half-life (83.4 days) and associated large background, renders direct measurements of the neutron capture cross section impossible using current techniques. However, it is possible to measure the total neutron cross section, and hence the resonance properties, using the newly commissioned Device for Indirect Capture Experiments on Radionuclides (DICER) at the Los Alamos Neutron Science Center (LANSCE). Transmission measurements are utilized as a surrogate method to perform capture measurements. The 88 Zr needed for a DICER measurement was produced at the Isotope Production Facility (IPF) and cleanly separated from the production target material. A description of the new instrument, efforts and preliminary results on 88 Zr will be presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Neutron-capture nucleosynthesis in the first stars

Recent studies suggest that metal-poor stars enhanced in carbon but containing low levels of neutron-capture elements may have been among the first to incorporate the nucleosynthesis products of the first generation of stars. We have observed 16 stars with enhanced carbon or nitrogen using the MIKE Spectrograph on the Magellan Telescopes at Las Campanas Observatory and the Tull Spectrograph on the Smith Telescope at McDonald Observatory. We present radial velocities, stellar parameters, and detailed abundance patterns for these stars. Strontium, yttrium, zirconium, barium, europium, ytterbium, and other heavy elements are detected. In four stars, these heavy elements appear to have originated in some form of r-process nucleosynthesis. In one star, a partial s-process origin is possible. The origin of the heavy elements in the rest of the sample cannot be determined unambiguously. The presence of elements heavier than the iron group offers further evidence that zero-metallicity rapidly rotating massive stars and pair instability supernovae did not contribute substantial amounts of neutron-capture elements to the regions where the stars in our sample formed. If the carbon- or nitrogen-enhanced metal-poor stars with low levels of neutron-capture elements were enriched by products of zero-metallicity supernovae only, then the presence of these heavy elements indicates that at least one form of neutron-capture reaction operated in some of the first stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Gravitational encounters and the evolution of galactic nuclei. IV. Captures mediated by gravitational-wave energy loss

Direct numerical integrations of the two-dimensional Fokker–Planck equation are carried out for compact objects orbiting a supermassive black hole at the center of a galaxy. As in Papers I–III, the diffusion coefficients incorporate the effects of the lowest-order post-Newtonian corrections to the equations of motion. In addition, terms describing the loss of orbital energy and angular momentum due to the 5/2-order post-Newtonian terms are included. In the steady state, captures are found to occur in two regimes that are clearly differentiated in terms of energy, or semimajor axis; these two regimes are naturally characterized as “plunges” (low binding energy) and “EMRIs,” or extreme-mass-ratio inspirals (high binding energy). The capture rate, and the distribution of orbital elements of the captured objects, are presented for two steady-state models based on the Milky Way: one with a relatively high density of remnants and one with a lower density. In both models, but particularly in the second, the steady-state f-bar (E) and the distribution of orbital elements of the captured objects are substantially different than if the Bahcall–Wolf energy distribution were assumed. The ability of classical relaxation to soften the blocking effects of the Schwarzschild barrier is quantified. These results, together with those of Papers I–III, suggest that a Fokker–Planck description can adequately represent the dynamics of collisional loss cones in the relativistic regime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Dark matter capture in celestial objects: treatment across kinematic and interaction regimes

Signatures of dark matter in celestial objects have become of increasing interest due to their powerful detection prospects. To test any of these signatures, the fundamental quantity needed is the rate in which dark matter is captured by celestial objects. Depending on whether dark matter is light, heavy, or comparable in mass to the celestial-body scattering targets, there are different considerations when calculating the capture rate. Furthermore, if dark matter has strong or weak interactions, the physical behaviour important for capture varies. Using both analytic approximations and simulations, here we demonstrate how to treat dark matter capture in a range of celestial objects for arbitrary dark matter mass and interaction strength. We release our calculation framework as a public package available in both Python and Mathematica versions, called Asteria.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Measurement of neutron-proton capture in the $\mathrmSNO+ water phase

The SNO+ experiment collected data as a low-threshold water Cherenkov detector from September 2017 to July 2019. Measurements of the 2.2-MeV γ 's produced by neutron capture on hydrogen were made using an Am-Be calibration source, for which a large fraction of emitted neutrons are produced simultaneously with a 4.4-MeV γ. Analysis of the delayed coincidence between the 4.4-MeV γ and the 2.2-MeV capture γ revealed a neutron detection efficiency that is centered around 50% and varies at the level of 1% across the inner region of the detector, which to our knowledge is the highest efficiency achieved among pure water Cherenkov detectors. Finally, in addition, the neutron capture time constant was measured and converted to a thermal neutron-proton capture cross section of $336.3^{+1.2}_{-1.5}$ mb .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Muon capture on Li 6 , C 12 , and O 16 from ab initio nuclear theory

Muon capture on nuclei is one of the most promising probes of the nuclear electroweak current driving the yet-hypothetical neutrinoless double-beta (0νββ) decay. Both processes involve vector and axial-vector currents at finite momentum transfer, q ~ 100 MeV, as well as the induced pseu doscalar and weak-magnetism currents. Comparing measured muon-capture rates with reliable ab initio nuclear-theory predictions could help us validate these currents. To this end, we compute partial muon-capture rates for 6 Li, 12 C and 16 O, feeding the ground and excited states in 6 He, 12 B and 16 N, using ab initio no-core shell model with two- and three-nucleon chiral interactions. Here, we remove the spurious center-of-mass motion by introducing translationally invariant operators and approximate the effect of hadronic two-body currents by Fermi-gas model. We solve the bound-muon wave function from the Dirac wave equations in the Coulomb field created by a finite nucleus. We find that the computed rates to the low-lying states in the final nuclei are in good agreement with the measured counterparts. We highlight sensitivity of some of the transitions to the sub-leading three-nucleon interaction terms. We also compare summed rates to several tens of final states with the measured total capture rates and note that we slightly underestimate the total rate with this simple approach due to limited range of excitation energies

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Exploration of direct neutron capture with covariant density functional theory inputs

Predictions of direct neutron capture are of vital importance for simulations of nucleosynthesis in supernovae, merging neutron stars, and other astrophysical environments. Here, we calculated direct capture cross sections using nuclear structure information obtained from a covariant density functional theory as input for the fresco coupled reaction channels code. We investigated the impact of pairing, spectroscopic factors, and optical potentials on our results to determine a robust method to calculate cross sections of direct neutron capture on exotic nuclei. Our predictions agree reasonably well with experimental cross section data for the closed shell nuclei 16 O and 48 Ca, and for the exotic nucleus 36 S. We then used this approach to calculate the direct neutron capture cross section on the doubly magic unstable nucleus 132 Sn which is of interest for the astrophysical r-process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Measurement of the 65 Cu(η, γ) cross section using the Detector for Advanced Neutron Capture Experiments at LANL

Improving our understanding of the origin of the elements in the observable universe as well as the nature of the environments responsible for their production has been of paramount importance to the nuclear physics community. More than half of the isotopes of these elements are created via neutron-capture processes, and thus accurate measurements of the salient underlying nuclear physics, such as neutron-capture cross sections, masses, and β-decay half-lives are crucial. Of particular signifcance to the synthesis of isotopes in the mass range of A ≈ 60 to A ≈ 90, via the weak s process, are the neutron-capture cross sections of 63,65 Cu, where large discrepancies between measurements exist. Recent measurements have addressed these discrepancies for 63 Cu [Weigand et al., Phys. Rev. C 95, 015808 (2017)], but questions still remain for 65 Cu. Here, we report a new measurement of the 65Cu(n, γ ) cross section performed using the Detector for Advanced Neutron Capture Experiments located at the Los Alamos Neutron Science Center of Los Alamos National Laboratory. The Maxwellian-averaged cross section (MACS) for 65 Cu(η, γ) at $kT$ = 30 keV deduced from this work is (37.0 ± 0.3 stat. ± 3.3 sys. ) mb. The impact on weak s-process nucleosynthesis of new MACS values, calculated over the range of kT = 5 to 100 keV, for 65 Cu, combined with the updated MACS for 63 Cu [Weigand et al., Phys. Rev. C 95, 015808 (2017)] and 63 Ni [Weigand et al., Phys. Rev. C 92, 045810 (2015)], were investigated. Findings of this investigation show an increase of predicted nucleosynthesis yields of elements of Zn to Zr by as much as 20%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗