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DOE OSTI2021

Bipolar Membranes for Ion Management in (Photo)Electrochemical Energy Conversion

Conspectus (Photo)electrochemical energy conversion is important in the development of a carbon-neutral energy economy because it can provide a pathway for mitigating the intermittency of renewable energy sources such as wind and solar. In order to operate efficiently, these technologies, which include photoelectrochemical cells, water and CO 2 electrolyzers, fuel cells, and redox flow batteries, require fast charge transfer kinetics at the electrode/electrolyte interface as well as robust ion management in the electrolyte. In conventional electrolyzers and fuel cells, the electrolyte is strongly acidic or basic and ionic current is carried by H + or OH – ions. In contrast, photoelectrodes and electrocatalysts for water splitting are often studied in buffered solutions. The question of ion balance in these systems led us to analyze the polarization losses due to ion concentration gradients in cells that employed various buffer–membrane combinations. Continuously driving the buffer ions across an ionomer membrane not only lowers the buffer capacity of an aqueous electrolyte but also introduces pH gradients that result in significant energy losses. To address the problem, we and other groups have studied the use of reverse-biased bipolar membranes (BPMs) in (photo)electrolytic cells. BPMs consist of an anion exchange layer (AEL) laminated with a cation exchange layer (CEL) and are usually equipped with a catalytic layer in between to accelerate the water dissociation reaction. At the AEL/CEL interface, water dissociates into protons and hydroxide ions, which replenish those consumed at the cathode and anode. Compared to conventional water electrolyzers with proton/anion exchange membranes (PEM/AEM), BPM electrolyzers provide the unique advantage of continuously operating the cathode and anode under different pH conditions, which is desirable when the two electrode reactions have different pH requirements. BPMs also enable the use of buffered electrolytes at pH values that are optimized for electrode stability and product selectivity in applications such as CO 2 electrolysis. Product crossover losses and CO 2 pumping can be dramatically reduced in BPM-based CO 2 electrolyzers, relative to conventional alkaline membranes, by electrostatic repulsion (of anionic products) and electroosmotic drag (for neutral products). BPM-based gas fed CO 2 electrolyzers can achieve high current density, but they suffer from low Faradaic efficiency (FE) due to the acidic local environment of the CEL. This problem can be mitigated by adding an aqueous buffering layer or by creating a weak acid cation exchange film on the CEL face of the membrane. The use of BPMs in fuel cells and redox flow batteries offers some interesting advantages. Configurations with both reverse and forward bias have been studied, but forward bias has been favored due to material compatibility, reaction kinetics, and thermodynamic considerations. The net reaction at the AEL/CEL interface is the acid–base neutralization reaction, which has a high inherent reaction rate constant, but in the BPM is limited to a nanometric space-charge layer and requires efficient catalysis to achieve high current density. Understanding the mechanism of the acid–base neutralization and the opposite process, the water dissociation reaction, will be essential for improving the performance of forward-biased BPMs. In conclusion, this Account reviews our current understanding of the working mechanisms of BPMs and discusses how we can use them to effectively manage ions for various (photo)electrochemical applications.

Yan, Zhifei↗

DOE OSTI2022

Whistler Waves Associated With Electron Beams in Magnetopause Reconnection Diffusion Regions

Abstract Whistler waves are often observed in magnetopause reconnection associated with electron beams. We analyze seven MMS crossings surrounding the electron diffusion region (EDR) to study the role of electron beams in whistler excitation. Waves have two major types: (a) Narrow‐band waves with high ellipticities and (b) broad‐band waves that are more electrostatic with significant variations in ellipticities and wave normal angles. While both types of waves are associated with electron beams, the key difference is the anisotropy of the background population, with perpendicular and parallel anisotropies, respectively. The linear instability analysis suggests that the first type of wave is mainly due to the background anisotropy, with the beam contributing additional cyclotron resonance to enhance the wave growth. The second type of broadband waves are excited via Landau resonance, and as seen in one event, the beam anisotropy induces an additional cyclotron mode. The results are supported by particle‐in‐cell simulations. We infer that the first type occurs downstream of the central EDR, where background electrons experience Betatron acceleration to form the perpendicular anisotropy; the second type occurs in the central EDR of guide field reconnection. A parametric study is conducted with linear instability analysis. A beam anisotropy alone of above ∼3 likely excites the cyclotron mode waves. Large beam drifts cause Doppler shifts and may lead to left‐hand polarizations in the ion frame. Future studies are needed to determine whether the observation covers a broader parameter regime and to understand the competition between whistler and other instabilities.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1989

Acceleration of thermal plasma in the magnetosphere

Analytic theory and numerical simulations are used here to investigate the physics of two types of mixed plasmas. The transverse acceleration of ions on auroral field lines is considered in order to determine the effects of multiion species. In the auroral zone the components of a multiion plasma, including hydrogen and oxygen, interact with each other as well as with a two-component electron plasma composed of both a magnetospheric beam and background ionospheric components. This interaction occurs as a mixed ion-ion hybrid mode. How an electron plasma, with both hot and cold components as well as ion beams, affects the plasma sheet boundary layer is examined. It is found that in the presence of this mixed electron plasma, warm ion beams can drive the electron acoustic instability; this phenomenon may be responsible for broadband electrostatic noise in the boundary layer.

Ashour-Abdalla, Maha↗

NASA NTRS2014

The FIELDS Instrument Suite on MMS: Scientific Objectives, Measurements, and Data Products

The FIELDS instrumentation suite on the Magnetospheric Multiscale (MMS) mission provides comprehensive measurements of the full vector magnetic and electric fields in the reconnection regions investigated by MMS, including the dayside magnetopause and the night-side magnetotail acceleration regions out to 25 Re. Six sensors on each of the four MMS spacecraft provide overlapping measurements of these fields with sensitive cross-calibrations both before and after launch. The FIELDS magnetic sensors consist of redundant flux-gate magnetometers (AFG and DFG) over the frequency range from DC to 64 Hz, a search coil magnetometer (SCM) providing AC measurements over the full whistler mode spectrum expected to be seen on MMS, and an Electron Drift Instrument (EDI) that calibrates offsets for the magnetometers. The FIELDS three-axis electric field measurements are provided by two sets of biased double-probe sensors (SDP and ADP) operating in a highly symmetric spacecraft environment to reduce significantly electrostatic errors. These sensors are complemented with the EDI electric measurements that are free from all local spacecraft perturbations. Cross-calibrated vector electric field measurements are thus produced from DC to 100 kHz, well beyond the upper hybrid resonance whose frequency provides an accurate determination of the local electron density. Due to its very large geometric factor, EDI also provides very high time resolution (∼1 ms) ambient electron flux measurements at a few selected energies near 1 keV. This paper provides an overview of the FIELDS suite, its science objectives and measurement requirements, and its performance as verified in calibration and cross-calibration procedures that result in anticipated errors less than 0.1 nT in B and 0.5 mV/m in E. Summaries of data products that result from FIELDS are also described, as well as algorithms for cross-calibration. Details of the design and performance characteristics of AFG/DFG, SCM, ADP, SDP, and EDI are provided in five companion papers.

Electromagnetic field measurements↗

DOE OSTI2021

Subtask 2.6 – Optimization of Aerosol Mitigation Technology for Postcombustion CO 2 Capture

Growing concerns over the impact of CO 2 emissions from combustion sources on global climate change have prompted numerous research and development projects aimed at developing cost-effective technologies for CO 2 capture. One family of technologies being demonstrated at pilot and full scale globally is postcombustion CO 2 capture (PCCC) systems that employ amine-based solvents. The captured CO 2 can be compressed and permanently stored underground or used for enhanced oil recovery (EOR). The proximity of North Dakota’s lignite-fired fleet of power plants to potential CO 2 storage options creates a unique atmosphere for PCCC within the state. However, the aerosols present in lignite flue gas present a challenge for large-scale PCCC at North Dakota power plants. Aerosols can negatively impact the long-term performance of amine-based solvents for CO 2 capture. Amine-based solvents are volatile, and aerosols provide nucleation sites where amine vapors can condense. Because aerosols cannot be easily captured at the column outlet using conventional technologies, the amine-laden aerosols escape the system and lead to accelerated solvent losses. Moreover, aerosol components can chemically react with amines to form degradation products that can permanently deactivate the amine, cause fouling, and lead to hazardous emissions. Many of the elements that have been shown to catalyze solvent degradation are present in lignite coals and can exacerbate solvent replacement economics. Understanding this issue is critical to the implementation of solvent-based CO 2 capture systems as applied to lignite-fired generation systems. The Energy & Environmental Research Center (EERC) designed and carried out this project to optimize aerosol mitigation technology for PCCC at a lignite-fired power plant. To meet the goal of this project, the following objectives were identified: Determine the effectiveness of a wet electrostatic precipitator (WESP) on collection of aerosols at a low-rank coal-fired power station. Determine the impact of aerosols on the efficiency and degradation products of amine-based carbon capture systems fired with low-rank fuels. Work was conducted at Minnkota Power Cooperative’s (MPC’s) Milton R. Young (MRY) Station Unit 2 using a slipstream of flue gas from the outlet of the plant’s flue gas desulfurization (FGD) unit. To gather initial data for sizing and specifying a WESP for this system, a temporary pilot-scale WESP was rented and installed on-site. Several different conditions were tested to examine the impact of flow rate, voltage, and current on WESP performance. The WESP was effective at removing large particulate (>200 nm) but caused an increase in fine particulate (<75 nm). Fine particulate material at the inlet and outlet of the WESP was collected, analyzed, and showed that crystalline sulfates carried over from the plant’s FGD unit were being converted to fine aerosols and SO 2 was being converted to SO 3 through the WESP. Additionally, the high moisture content of the flue gas stream at this sample location also contributed to an overall increase in aerosol mass under some of the test conditions. Using the results from the rented WESP, the project team installed a smaller-scale WESP upstream of the EERC’s slipstream CO 2 capture system. Flue gas was routed through a pilot-scale FGD unit to remove SO 2 to very low levels (~1 ppm) and then through a direct contact cooler (DCC) to further cool the gas and to remove moisture. The gas exiting the DCC was then routed through the new WESP before passing to the CO 2 absorber columns. Fluor’s amine-based solvent was used to scrub CO 2 from the slipstream through a set of two absorber columns. The rich solvent was regenerated in a stripper column by heating to drive off captured CO 2 . The system operated using a catch-and-release method where the CO 2 was separated to provide data on the process, but the captured CO 2 was released back into the host site stack. Aerosols and sulfur species were measured at multiple locations throughout the pilot-scale system. The inlet FGD and DCC removed much of the particulate matter and gaseous sulfur upstream of the WESP. With this configuration, the WESP achieved >95% particulate capture. The new WESP did not show any of the increases in SO 3 or other aerosol species that had been consistently observed with the larger-scale WESP installed immediately downstream of the plant’s full-scale FGD unit. Particulate samples captured and analyzed from the WESP inlet did not show any presence of crystalline sulfate materials, indicating that the pilot-scale FGD and DCC were efficient at reducing carryover from the plant’s full-scale FGD unit. A set of parametric tests were conducted on the new WESP to assess the impacts of flow rate, voltage, number of online WESP fields, and gas-phase sulfur content on aerosol and sulfur transformations. The results showed that the WESP performed similarly well at all sets of conditions. Sulfur and particulate matter exiting the WESP were further reduced through the absorber column as the amine-based solvent captured some of the residual contaminants. Solvent analysis showed that these species were slowly concentrating in the solvent over the duration of the test. When the WESP was taken offline and the sulfur slip through the FGD allowed to rise, the sulfate content in the solvent rose sharply, showing that the extra FGD and WESP were effective at reducing sulfate and cation uptake. This would be expected to extend amine-based solvent life by slowing the formation of heat-stable salts and other degradation products. This subtask was cofunded through the EERC–U.S. Department of Energy Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FE0024233. Nonfederal funding was provided by the North Dakota Industrial Commission and MPC.

01 COAL, LIGNITE, AND PEAT↗

NASA NTRS2005

Nanoactuators Based on Electrostatic Forces on Dielectrics

Nanoactuators of a proposed type would exploit the forces exerted by electric fields on dielectric materials. As used here, "nanoactuators" includes motors, manipulators, and other active mechanisms that have dimensions of the order of nanometers and/or are designed to manipulate objects that have dimensions of the order of nanometers. The underlying physical principle can be described most simply in terms of the example of a square parallel-plate capacitor in which a square dielectric plate is inserted part way into the gap between the electrode plates (see Figure Typically, the force is small from our macroscopic human perspective. The above equation shows that the force depends on the ratio between the capacitor dimensions but does not depend on the size. In other words, the force remains the same if the capacitor and the dielectric slab are shrunk to nanometer dimensions. At the same time, the masses of all components are proportional to third power of their linear dimensions. Therefore the force-to-mass ratio (and, consequently, the acceleration that can be imparted to the dielectric slab) is much larger at the nanoscale than at the macroscopic scale. The proposed actuators would exploit this effect. The upper part of Figure 2 depicts a simple linear actuator based on a parallel- plate capacitor similar to Figure 1. In this case, the upper electrode plate would be split into two parts (A and B) and the dielectric slab would be slightly longer than plate A or B. The actuator would be operated in a cycle. During the first half cycle, plate B would be grounded to the lower plate and plate A would be charged to a potential, V, with respect to the lower plate, causing the dielectric slab to be pulled under plate A. During the second half cycle, plate A would be grounded and plate B would be charged to potential V, causing the dielectric slab to be pulled under plate B. The back-and-forth motion caused by alternation of the voltages on plates A and B could be used to drive a nanopump, for example. A rotary motor, shown in the middle part of Figure 2, could include a dielectric rotor sandwiched between a top and a bottom plate containing multiple electrodes arranged symmetrically in a circle. Voltages would be applied sequentially to electrode pairs 1 and 1a, then 2 and 2a, then 3 and 3a in order to attract the dielectric rotor to sequential positions between the electrode pairs.

Wang, Yu↗

DOE OSTI2015

Potassium-induced effect on structure and chemical activity of Cu x O/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study

Potassium (K) plays an essential role in promoting catalytic reaction in many established industrial catalytic processes. Here, we report a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) in understanding the effect of depositing K on the atomic and electronic structures as well as chemical activities of Cu x O/Cu(111) (x≤2). The DFT calculations observe a pseudomorphic growth of K on Cu x O/Cu(111) up to 0.19 monolayer (ML) of coverage, where K binds the surface via strong ionic interaction with chemisorbed oxygen and the relatively weak electrostatic interactions with copper ions, lower and upper oxygen on the Cu x O rings. The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K displays great impact on the surface electronic structure of Cu x O/Cu(111), which induces significant reduction in work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective. It varies depending on the nature of adsorbates. According to our results, K has little effect on surface acidity, while it enhances the surface basicity significantly. As a consequence, the presence of K does not help for CO adsorption on Cu x O/Cu(111), but being able to accelerate the activation of CO 2 . Thus, such promotion strongly depends on the combinations from both geometric and electronic effects. Our results highlight the origin of promoting effect of alkalis in the design of catalysts for the complex reactions.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2013

Toward a self-consistent model of the interaction between an ultra-intense, normally incident laser pulse with an overdense plasma

Following a recent work by Sanz et al. [Phys. Rev. E 85, 046411 (2012)], we elaborate upon a one-dimensional model describing the interaction between an ultra-intense, normally incident laser pulse and an overdense plasma. The analytical solutions of the reflected laser field, the electrostatic field, and the plasma surface oscillation are obtained within the cold-fluid approximation. The high-order harmonic spectrum is calculated from the exact solution of the plasma surface oscillations. In agreement with particle-in-cell simulations, two regimes of harmonic generation are predicted: for moderately relativistic laser intensities, or high plasma densities, the harmonic spectrum is determined by the discontinuity in the derivative of the reflected field when the electron plasma boundary oscillates across the fixed ion boundary. For higher intensities, the electron plasma boundary is confined inside the ion region and oscillates at relativistic velocities, giving rise to a train of reflected attosecond pulses. In both cases, the harmonic spectrum obeys an asymptotic ω{sup −4} scaling. The acceleration of electrons and the related laser absorption efficiency are computed by a test particle method. The model self-consistently reproduces the transition between the “anomalous skin effect” and the “J × B” heating predicted by particle-in-cell simulations. Analytical estimates of the different scalings are presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Accessibility condition of wave propagation and multicharged ion production in electron cyclotron resonance ion source plasma

A new tandem type source of electron cyclotron resonance (ECR) plasmas has been constructing for producing synthesized ion beams in Osaka University. Magnetic mirror field configuration with octupole magnets can be controlled to various shape of ECR zones, namely, in the 2nd stage plasma to be available by a pair mirror and a supplemental coil. Noteworthy correlations between these magnetic configurations and production of multicharged ions are investigated in detail, as well as their optimum conditions. We have been considering accessibility condition of electromagnetic and electrostatic waves propagating in ECR ion source plasma, and then investigated their correspondence relationships with production of multicharged ions. It has been clarified that there exits efficient configuration of ECR zones for producing multicharged ion beams experimentally, and then has been suggested from detail accessibility conditions on the ECR plasma that new resonance, i.e., upper hybrid resonance, must have occurred.

43 PARTICLE ACCELERATORS↗

DOE OSTI2015

Improved DC Gun and Insulator Assembly

Many user facilities such as synchrotron radiation light sources and free electron lasers rely on DC high voltage photoguns with internal field gradients as high as 10 to 15 MV/m. These high gradients often lead to field emission which poses serious problems for the photocathode used to generate the electron beam and the ceramic insulators used to bias the photocathode at high voltage. Ceramic insulators are difficult to manufacture, require long commissioning times, and have poor reliability, in part because energetic electrons bury themselves in the ceramic causing a buildup of charge and eventual puncture, and also because large diameter ceramics are difficult to braze reliably. The lifetimes of photo cathodes inside high current DC guns exhibiting field emission are limited to less than a hundred hours. Reducing the surface gradients on the metals reduces the field emission, which serves to maintain the required ultrahigh vacuum condition. A novel gun design with gradients around 5 MV/m and operating at 350 kV, a major improvement over existing designs, was proposed that allows for the in-situ replacement of photo cathodes in axially symmetric designs using inverted ceramics. In this project, the existing JLAB CEBAF asymmetric gun design with an inverted ceramic support was modeled and the beam dynamics characterized. An improved structure was designed that reduces the surface gradients and improves the beam optics. To minimize the surface gradients, a number of electrostatic gun designs were studied to determine the optimum configuration of the critical electrodes within the gun structure. Coating experiments were carried out to create a charge dissipative coating for cylindrical ceramics. The phase II proposal, which was not granted, included the design and fabrication of an axially symmetric DC Gun with an inverted ceramic that would operate with less than 5 MV/m at 350 kV and would be designed with an in-situ replaceable photo-cathode.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Topical Report – Findings on Subtask 2.7 – Wet ESP and Aerosol Testing at Coal Creek Station

Growing concerns over the impact of CO 2 emissions from combustion sources on global climate change have prompted numerous research and development projects aimed at developing cost-effective technologies for CO 2 capture. One family of technologies being demonstrated at pilot and full scale globally is postcombustion carbon capture (PCCC) systems that employ amine-based solvents. The captured CO 2 can be compressed and permanently stored underground or used for enhanced oil recovery. The proximity of North Dakota’s lignite-fired fleet of power plants to potential CO 2 storage options creates a unique atmosphere for PCCC within the state. However, the unique components present in lignite flue gas present a challenge for large-scale PCCC at North Dakota power plants by contributing to aerosol formation. Aerosols can negatively impact the long-term performance of amine-based solvents for CO 2 capture. Amine-based solvents are volatile, and flue gas particulate provides nucleation sites where amine vapors can condense as aerosols. Because aerosols cannot be easily captured at the column outlet using conventional technologies, the amine-laden aerosols escape the system and lead to accelerated solvent losses. Moreover, particulate components can chemically react with amines to form degradation products that can permanently deactivate the amine, cause fouling, and lead to hazardous emissions. Many of the elements that have been shown to catalyze solvent degradation are present in lignite coals and can exacerbate solvent replacement economics. Understanding this issue is critical to the implementation of solvent-based CO 2 capture systems as applied to lignite-fired generation systems. The Energy & Environmental Research Center (EERC) designed and carried out this project to fully characterize aerosol behavior with various control technologies installed to better optimize aerosol mitigation technology for CO 2 capture. To meet the goal of this project, the following objectives were identified: Determine the effectiveness of a wet electrostatic precipitator (WESP) on mitigating formation of problematic aerosols at Great River Energy’s Coal Creek Station, upstream of the PCCC system. Determine the effectiveness of the Mitsubishi Heavy Industries (MHI) proprietary amine emission reduction unit (AERU) as a postcapture solvent recovery system for reducing aerosol emissions and extending solvent life downstream of the PCCC system. Determine the impact of aerosols on the efficiency and degradation products of both commercial and advanced solvents within the PCCC system. Work was conducted at Coal Creek Station Unit 1 using a slipstream of flue gas from the outlet of the plant’s flue gas desulfurization (FGD) unit. Flue gas was routed through a pilot-scale FGD unit to remove SO 2 to very low levels (~1 ppm) and then through a direct contact cooler (DCC) to further cool the gas and to remove moisture. The gas exiting the DCC was then optionally routed through a WESP before passing to the CO 2 absorber columns. The MHI solvent was used to scrub CO 2 from the slipstream through a set of two absorber columns. The rich solvent was regenerated in a stripper column by heating to drive off captured CO 2 . Flue gas exiting the absorber column was routed to MHI’s proprietary AERU to recover entrained solvent. The system operated using a catch-and-release method where the CO 2 was separated to provide data on the process, but the captured CO 2 was released back into the host site stack. Particulate was measured, collected, and analyzed from multiple locations throughout the pilot-scale system. Unlike the performance observed in prior work, the inlet FGD and DCC did not remove significant particulate matter from the flue gas. This appears to be due to a difference in the nature of the particulate. The DCC seemed to increase particulate size and count, most likely owing to water condensing onto the surfaces of fly ash particles. When the WESP was operated, it achieved >95% particulate capture. Very little particulate matter or indications of solvent were detected at the AERU outlet. When operating with advanced KS 21 solvent, the particulate material at the AERU outlet was even further decreased. Solvent analysis showed that some species derived from flue gas and ash were slowly concentrating in the solvent over the duration of the test. The levels observed were reported to be within expected ranges and were not of concern to MHI. A high-level techno-economic assessment of installing CO 2 capture at Coal Creek Station suggested that, when using a standard monoethanolamine (MEA)-based solution with simple heat integration, the energy penalty to net generation would be 34%. The bulk of this was due to steam losses for regenerating solvent, followed by parasitic electrical demand for CO 2 compression and then by increased parasitic load for pushing flue gas through the absorber column. These demands could be decreased with a more advanced solvent that exhibits lower heat of regeneration and lower pressure drop than does a simple MEA solution. Further energy could be saved with more thorough heat integration to recover useful energy from the steam used for solvent regeneration. Installing a WESP was predicted to increase the cost of electricity by nearly $5/MWh. This would become cost-effective if solvent losses were roughly 10 times the baseline estimate when not using a WESP but could be returned to baseline by installing the WESP. Piping CO 2 for storage in more favorable geology could help with carbon capture and storage economics. Although storing off-site would necessitate construction of a CO 2 transport pipeline, the cost of this pipeline might be more than offset by reducing the number of wells required, the depths of the wells required, and the electrical demand for the CO 2 compressor. Additional factors that favor off-site storage costs include smaller expected CO 2 plume sizes, which translates to less monitoring and fewer landowner agreements. More detailed assessment of the specific geology in the region under and around Coal Creek Station would be needed to accurately assess the costs and benefits of different storage site options. This subtask was cofunded through the Energy & Environmental Research Center–U.S. Department of Energy Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FE0024233. Nonfederal funding was provided by the North Dakota Industrial Commission.

Strege, Joshua↗

NASA NTRS1990

Ion cyclotron bands in VLF saucers

In the wideband VLF data obtained by the polar orbiting DE-1 satellite over the polar night ion trough region of the upper ionosphere, conspicuous frequency-band structures are found to occur both in absorption and emission, particularly associating with VLF saucers. The attenuation bands indicate that the ions of atomic hydrogen from the polar ionosphere are accelerated by the ac electric fields of VLF waves oscillating normal to the static magnetic field, analogous to a cyclotron accelerator. The observed frequencies of the cyclotron harmonics suggest that the acceleration is taking place in the layer below the satellite at a geocentric distance of less than about 1.5 earth radii. This example indicates the existence of upward propagating hiss at those altitudes inside the auroral zone. On the other hand, the frequency shifts of the emission bands are attributed to a combination of two different types of Doppler shift, one due to the orbital motion of the satellite and the other due to the upward motion of the medium at the emission source. This indicates the existence of an upward plasma flow at the source, with a velocity of the order of 20 km/s inside the saucer. The amount of this frequency shift decreases with increasing harmonic order, indicating a higher phase velocity for the electrostatic waves of higher harmonic order.

Maeda, Kaichi↗

DOE OSTI2024

Hierarchical Ion Interactions in the Direct Air Capture of CO 2 at Air/Aqueous Interfaces

The direct air capture (DAC) of CO 2 using aqueous solvents is plagued by slow kinetics and interfacial barriers that limit effectiveness in combating climate change. Functionalizing air/aqueous surfaces with charged amphiphiles shows promise in accelerating DAC; however, insight into these interfaces and how they evolve in time remains poorly understood. Specifically, competitive ion interactions between DAC reagents and reaction products feedback onto the interfacial structure, thereby modulating interfacial chemical composition and overall function. In this work, we probe the role of glycine amino acid anions (Gly - ), an effective CO 2 capture reagent, that promotes the organization of cationic oligomers at air/aqueous interfaces. These surfaces are probed with vibrational sum frequency generation spectroscopy and molecular dynamics simulations. Our findings demonstrate that the competition for surface sites between Gly - and captured carbonaceous anions (HCO 3 - , CO 3 2 -, carbamates) drives changes in surface hydration, which in turn tunes oligomer ordering. This phenomenon is related to a hierarchical ordering of anions at the surface that are electrostatically attracted to the surface and their ability to compete for interfacial water. These results point to new ways to tune interfaces for DAC via stratification of ions based on relative surface propensities and specific ion effects.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Collaborative research: Dynamics of electrostatic solitary waves and their effects on current layers

The project has accomplished the following achievements including the goals outlined in the original proposal. Generation and measurements of Debye-scale electron holes in laboratory: We have generated by beam injections electron solitary waves in the LAPD experiments. The measurements were made possible by the fabrication of the state-of-the-art microprobes at UCLA to measure Debye-scale electric fields [Chiang et al., 2011]. We obtained a result that challenged the state of knowledge about electron hole generation. We found that the electron holes were not due to two-stream instability, but generated by a current-driven instability that also generated whistler-mode waves [Lefebvre et al., 2011, 2010b]. Most of the grant supported a young research scientist Bertrand Lefebvre who led the dissemination of the laboratory experimental results. In addition to two publications, our work relevant to the laboratory experiments on electron holes has resulted in 7 invited talks [Chen, 2007, 2009; Pickett et al., 2009a; Lefebvre et al., 2010a; Pickett et al., 2010; Chen et al., 2011c, b] (including those given by the co-I Jolene Pickett) and 2 contributed talks [Lefebvre et al., 2009b, a]. Discovery of elecctron phase-space-hole structure in the reconnection electron layer: Our theoretical analyses and simulations under this project led to the discovery of an inversion electric field layer whose phase-space signature is an electron hole within the electron diffusion layer in 2D anti-parallel reconnection [Chen et al., 2011a]. We carried out particle tracing studies to understand the electron orbits that result in the phase-space hole structure. Most importantly, we showed that the current density in the electron layer is limited in collisionless reconnection with negligible guide field by the cyclotron turning of meandering electrons. Comparison of electrostatic solitary waves in current layers observed by Cluster and in LAPD: We compared the ESWs observed in a supersubstorm by the Cluster spacecraft and those measured in LAPD. One of the similarities in the characteristics of ESWs observed in space and in LAPD is that the time duration tends to be approximately the inverse of the electron plasma frequency [Pickett et al., 2009b]. Discovery of suprathermal electron bursts inside a series of magnetic islands: Our effort in examining the roles of ESWs in reconnection current layers resulted in the serendipitous discovery that was published in Nature Physics. In earth’s magnetosphere, we observed through the measurements from the four Cluster spacecraft, a series of magnetic islands and suprathermal electron bursts within the islands. The islands were identified to be effectively acceleration sites for electrons [Chen et al., 2008, 2009].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2013

An energy-filtering device coupled to a quadrupole mass spectrometer for soft-landing molecular ions on surfaces with controlled energy

We have developed an energy-filtering device coupled to a quadrupole mass spectrometer to deposit ionized molecules on surfaces with controlled energy in ultra high vacuum environment. Extensive numerical simulations as well as direct measurements show that the ion beam flying out of a quadrupole exhibits a high-energy tail decreasing slowly up to several hundred eV. This energy distribution renders impossible any direct soft-landing deposition of molecular ions. To remove this high-energy tail by energy filtering, a 127° electrostatic sector and a specific triplet lenses were designed and added after the last quadrupole of a triple quadrupole mass spectrometer. The results obtained with this energy-filtering device show clearly the elimination of the high-energy tail. The ion beam that impinges on the sample surface satisfies now the soft-landing criterion for molecular ions, opening new research opportunities in the numerous scientific domains involving charges adsorbed on insulating surfaces.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

High-resolution X-ray structure of Gln143Asn manganese superoxide dismutase captures multiple hydrogen peroxide-binding sites

Human mitochondrial manganese superoxide dismutase (MnSOD) converts superoxide into hydrogen peroxide and molecular oxygen, serving as a key defence against oxidative damage. Despite extensive studies, the full structural characterization of H 2 O 2 -binding sites in MnSOD remains largely unexplored. Previous H 2 O 2 -soaked MnSOD structures have identified two distinct H 2 O 2 -binding sites: one directly ligated to the catalytic manganese (LIG position) and another at the active-site gateway (PEO position) between the second-shell residues Tyr34 and His30. In this study, a kinetically impaired Gln143Asn MnSOD variant is used to trap and explore additional H 2 O 2 -binding sites beyond the second-shell solvent gate. In the wild-type enzyme, Gln143 mediates proton transfers with the manganese-bound solvent (WAT1) to drive redox cycling of the metal, which is necessary for effective superoxide dismutation. Substitution with Asn stalls catalysis because the increased distance from WAT1 disrupts critical proton-coupled electron-transfer (PCET) events, and the redox cycling of the active-site metal is impaired. This, in turn, stalls the electrostatic cycling of positive charge on the enzyme surface and enhances the likelihood of trapping transient H 2 O 2 -bound states in this variant. The results reveal several H 2 O 2 molecules leading up to the active site, in addition to the canonical LIG and PEO positions.

Dasgupta, Medhanjali [University of Nebraska Medic↗

DOE OSTI2025

Ultra-sensitive radon assay using an electrostatic chamber in a recirculating system

Rare event searches such as neutrinoless double beta decay and Weakly Interacting Massive Particle detection require ultra-low background detectors. Radon contamination is a significant challenge for these experiments, which employ highly sensitive radon assay techniques to identify and select low-emission materials. This work presents the development of ultra-sensitive electrostatic chamber (ESC) instruments designed to measure radon emanation in a recirculating gas loop, for future lower background experiments. Unlike traditional methods that separate emanation and detection steps, this system allows continuous radon transport and detection. This is made possible with a custom-built recirculation pump. A Python-based analysis framework, PyDAn, was developed to process and fit time-dependent radon decay data. Radon emanation rates are given for various materials measured with this instrument. A radon source of known activity provides an absolute calibration, enabling statistically-limited minimal detectable activities of 20 µBq. These devices are powerful tools for screening materials in the development of low-background particle physics experiments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2016

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we develop a generalized framework for performing OF-DFT simulations with different variants of the electronic kinetic energy. In particular, we propose a self-consistent field (SCF) type fixed-point method for calculations involving linear-response kinetic energy functionals. In this framework, evaluation of both the electronic ground-state and forces on the nuclei are amenable to computations that scale linearly with the number of atoms. We develop a parallel implementation of this formulation using the finite-difference discretization. We demonstrate that higher-order finite-differences can achieve relatively large convergence rates with respect to mesh-size in both the energies and forces. Additionally, we establish that the fixed-point iteration converges rapidly, and that it can be further accelerated using extrapolation techniques like Anderson's mixing. We validate the accuracy of the results by comparing the energies and forces with plane-wave methods for selected examples, including the vacancy formation energy in Aluminum. Overall, the suitability of the proposed formulation for scalable high performance computing makes it an attractive choice for large-scale OF-DFT calculations consisting of thousands of atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗