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DOE OSTI2025

Assessing the Effect of Explicit Polarizability on Models of Carbon Dioxide Solvation in Ionic Liquids

Ionic liquids are an important possible carbon capture material because of their anomalously high sorption selectivity for carbon dioxide over other gases common in air. Many research groups have investigated the molecular origins of this property and provided important insights, including using 1D and 2D-IR spectroscopy. Molecular dynamics simulations have been indispensable to the interpretation of these experiments. In prior molecular dynamics simulation work, charge-scaled force fields have typically been used to provide a mean-field treatment of effects vital to ionic liquid systems such as charge transfer and polarization. Here, we compare models of carbon dioxide solvated in ionic liquids with explicit polarization to models of the same with implicit polarizability through charge-scaling. We calculate structural, dynamical, and spectroscopic properties, and make comparisons to the same items measured in experiment. In this study, we focus on two ionic liquids: 1-butyl-3- methylimidazolium (BMIM + ) paired with bis(trifluoromethane sulfonyl imide) (Tf 2 N − ) and 1-butyl-3-methylimidazolium (BMIM+) paired with hexafluorophosphate (PF 6 − ). We find that many structural, dynamical, and spectroscopic properties are changed when polarization is modeled explicitly. We also find that explicit polarizability softens local ion cages around the carbon dioxide and that the long-time diffusion of the carbon dioxide is gated by the reorganization of the ionic liquid molecules. Comparisons to experiment show modest improvement of many observables compared with experiment for the explicitly polarizable model over the charge-scaled model. Overall, our results show that charge-scaled force fields are likely sufficient to compute spectroscopic properties of carbon dioxide in ionic liquids and suggest some interpretive rules for understanding their structural and dynamical properties. Those using charge-scaled force fields should generally assume that the ion cages around solutes such as carbon dioxide are too stiff and cation-rich in their models and adjust their interpretations and predictions accordingly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2023

Investigating the Role of Incident Ion Flux in Solar Wind Space Weathering of Carbon-Rich Asteroidal Regolith Via H+ and He+ Irradiation of the Murchison Meteorite

We present results from a set of low and high flux 1 keV/amu H + and He + irradiation experiments performed on slabs of the Murchison CM2 carbonaceous chondrite. The low flux conditions for H + and He + irradiation were ~1-1.5 orders of magnitude lower than the high flux conditions, and each experiment was irradiated to a total fluence between ~3 × 10 16 to ~6 × 10 16 ions/cm 2 . Irradiation-induced changes in the surface chemistry and optical properties of the Murchison samples were evaluated using in situ X-ray photoelectron spectroscopy (XPS) and visible and near-infrared spectroscopy (VNIR). We characterized the microstructure and composition of ion damaged rims in focused ion beam (FIB) cross-sections extracted from olivine and matrix material in each irradiated Murchison slab using transmission electron microscopy (TEM). XPS results suggest that both low flux and high flux H + and He + irradiation cause minor sputtering of surface carbon as well as a reduction in the valence state of iron, from Fe 3+ to Fe 2+ . Slope bluing is observed in VNIR spectra of the irradiated samples which may reflect carbonization and dehydrogenation of organic species and contrasts with reddening trends associated with npFe 0 formation. Although we do not observe a strong flux-dependence on the crystallinity of ion-damaged olivine, TEM analyses reveal a variety of microstructures in all olivine FIB-sections, suggesting that crystallographic orientation affects amorphization efficiency. Analyses of matrix FIB-sections indicate that phyllosilicate alteration is mainly driven by He+ irradiation, where the higher incident flux leads to greater amorphization and the formation of more distinct ion-damaged layers, similar to smooth layers in returned Ryugu particles. TEM results also provide some evidence that higher ion flux leads to greater vesiculation, with He + irradiation being more efficient at vesiculation than H + irradiation, and that higher ion flux may promote the segregation of Mg and Si into laterally extensive lenses and layers in olivine samples. We discuss the implications of these findings for constraining the role that ion flux plays in the development of space weathering characteristics in silicate phases present in carbonaceous asteroidal regoliths. These results will be important for understanding the complexity of this process and how it operates on carbon-rich airless bodies like asteroids Bennu and Ryugu.

meteorites↗

DOE OSTI2020

Microstructural evolution of a silicon carbide-carbon coated nanostructured ferritic alloy composite during in-situ Kr ion irradiation at 300°C 450°C

This work focuses on irradiation behaviors of a novel silicon carbide and carbon coated nanostructured ferritic alloy (SiC-C@NFA) composite for potential applications as a cladding and structural material for next generation nuclear reactors. The SiC-C@NFA samples were irradiated with 1 MeV Kr ions up to 10 dpa at 300 and 450 °C. Microstructures and defect evolution were studied in-situ at the IVEM-Tandem facility at Argonne National Laboratory. The effects of ion irradiation on various phases such as α-ferrite matrix, (Fe,Cr) 7 C 3 , and (Ti,W)C precipitates were evaluated. The α-ferrite matrix showed a continuous increase in dislocation density along with spatial ordering of dislocation loops (or loop strings) at >5 dpa. The size of the dislocation loops at 450 °C was larger than that at 300 °C. The nucleation and growth of new (Ti,W)C precipitates in α-ferrite grains were enhanced with the ion dose at 450 °C. This study provides new insight into the irradiation resistance of the SiC-C@NFA system.

(FeCr)(7)C-3↗

NASA NTRS1973

Optical study of charge exchange collisions between He+ and CO2.

Helium ions were produced in an electron bombardment ion source and directed into a gas cell containing carbon dioxide. A Wien filter placed between the ion source and the gas cell insured that only singly charged helium ions reached the cell. The spectrum obtained for the bombardment of carbon dioxide with the helium ions at 1200 eV is shown in a graph. Prominent features of the lower spectrum are two atomic lines at 3889 and 4471 A.

Coplan, M. A.↗

DOE OSTI2025

Long carbon fibers boost performance of dry processed Li-ion battery electrodes

Dry processing (DP) is an advanced manufacturing technique for lithium-ion battery (LIB) electrodes. Unlike conventional wet-process-based manufacturing that involves dissolving polyvinylidene fluoride (PVDF) binder in n-methyl-2-pyrrolidone (NMP) solvent for slurry-casting, DP involves fibrillation of polymer binders. This method offers environmental and cost benefits by eliminating the need for expensive and environmentally hazardous organic solvents. However, DP-produced electrode films often lack mechanical stability due to the absence of a current collector substrate during electrode material layer fabrication. This reduced mechanical instability results in difficulty during fabricating of thin electrodes (≈5 mAh/cm 2 ). To address this issue, long (>8 mm) carbon fiber (CF) has been incorporated to reinforce the mechanical strength of the electrode films. In conclusion, the study demonstrates that the inclusion of long carbon fiber boosts the mechanical, electrical, thermal, and electrochemical performance of DP electrodes.

25 ENERGY STORAGE↗

DOE OSTI2023

Geochemical constraints on bacteriophage infectivity in terrestrial environments

Abstract Lytic phages can be potent and selective inhibitors of microbial growth and can have profound impacts on microbiome composition and function. However, there is uncertainty about the biogeochemical conditions under which phage predation modulates microbial ecosystem function, particularly in terrestrial systems. Ionic strength is critical for infection of bacteria by many phages, but quantitative data is limited on the ion thresholds for phage infection that can be compared with environmental ion concentrations. Similarly, while carbon composition varies in the environment, we do not know how this variability influences the impact of phage predation on microbiome function. Here, we measured the half-maximal effective concentrations (EC50) of 80 different inorganic ions for the infection of E. coli with two canonical dsDNA and ssRNA phages, T4 and MS2, respectively. Many alkaline earth metals and alkali metals enabled lytic infection but the ionic strength thresholds varied for different ions between phages. Additionally, using a freshwater nitrate-reducing microbiome, we found that the ability of lytic phages to influence nitrate reduction end-products depended upon the carbon source as well as ionic strength. For all phage:host pairs, the ion EC50s for phage infection exceeded the ion concentrations found in many terrestrial freshwater systems. Thus, our findings support a model where phages most influence terrestrial microbial functional ecology in hot spots and hot moments such as metazoan guts, drought influenced soils, or biofilms where ion concentration is locally or transiently elevated and nutrients are available to support the growth of specific phage hosts.

Carlson, Hans K. (ORCID:0000000215835313)↗

NASA NTRS1994

Segmented Ion Engine Operation and Performance

The continuing trend toward smaller and smaller planetary spacecraft to enable the use of smaller, less expensive launch vehicles has motivated an examination of new approaches to reduce the size and mass of xenon ion propulsion systems for these new spacecraft. A system is proposed which is based on the use of a single 4x15-cm segmented ion thruster operated from a single internally redundant power processing unit. An engine input power throttling range of 380 to 4640 W is projected. The design and operation over a power range of 600 to 2400 W of a laboratory model segmented ion engine equipped with carbon-carbon grids is presented. There appear to be no problems associated with interactions with multiple ion sources operating from a single set of high voltage power supplies, neutralization of multiple ion sources from a single centrally located neutralizer, or operation of flat, thin carbon-carbon grids.

ion↗

NASA NTRS1982

Ion beam sputter deposited diamond like films

A single argon ion beam source was used to sputter deposit carbon films on fused silica, copper, and tantalum substrates under conditions of sputter deposition alone and sputter deposition combined with simultaneous argon ion bombardment. Simultaneously deposited and ion bombarded carbon films were prepared under conditions of carbon atom removal to arrival ratios of 0, 0.036, and 0.71. Deposition and etch rates were measured for films on fused silica substrates. Resulting characteristics of the deposited films are: electrical resistivity of densities of 2.1 gm/cu cm for sputter deposited films and 2.2 gm/cu cm for simultaneously sputter deposited and Ar ion bombarded films. For films approximately 1700 A thick deposited by either process and at 5550 A wavelength light the reflectance was 0.2, the absorptance was 0.7, the absorption coefficient was 67,000 cm to the -1 and the transmittance was 0.1.

Banks, B. A.↗

NASA NTRS1961

The Electrochemical Fluorination of Organosilicon Compounds

The electrochemical fluorination of tetramethylsilane, hexamethyl-disiloxane, diethyldichlorosilane, amyltrichlorosilane, and phenyltri-chlorosilane was conducted in an Inconel cell equipped with nickel electrodes. A potential of approximately 5.0 volts and a current of approximately 1.0 ampere were used for the electrolysis reaction. In all cases the fluorinations resulted in considerable scission of the carbon-silicon bonds yielding hydrogen and the various fluorinated decomposition products; no fluoroorganosilicon compounds were identified. The main decomposition products were silicon tetrafluoride, the corresponding fluorinated carbon compounds, and the various organofluorosilanes. It is suggested that this is due to the nucleophilic attack of the fluoride ion (or complex fluoride ion) on the carbon-silicon bond.

Seaver, Robert E.↗

NASA NTRSDate not supplied

Predicting Thermal Response in a Li-ion Cell on a UAV Fight Profile

As the energy storage devices continue to "pack" more energy in a small space, any damage, battery component failure, manufacturing defect, or electrically abusing the battery can lead to catastrophic thermal runaway events. A catastrophic thermal event in a cell leads to high temperature, in some instances spewing of battery materials due to gas development from side reactions initiated due to high internal temperatures. Also, a thermal runaway event can propagate from a single "failed" cell to the pack in a battery pack, leading to a more significant event. Mitigating a thermal runaway event is important in the commercial and automotive sectors. However, preventing such events in an electric aircraft (or air taxis) is paramount due to the lack of alternatives in the event of a failure. Battery prognostics algorithms allow the prediction of state-of-charge (SOC) and end-of-life (EOL) of a Li-ion battery in a UAV (unmanned air vehicle) [1]. For this presentation, we will extend this two-level battery predictive algorithm to predict SOC, EOL, and estimated maximum temperature during a simulated flight. The model is extended by integrating a lumped physics-driven thermal model for high current densities [2]. The parameters used to control SOC and EOL are maximum storable charge, time constant for Li-ion diffusivity in the carbon particles, and internal cell resistance. Cycling leads to an increase in the heat generated by an aged Li-ion cell with a LiyCoO2 (LCO) cathode and a LixC6 (MCMB) anode. The aging of a cell leads to increase in SEI layer thickness, the diffusion time for the lithium ions inside the electrodes, and the local reaction rates, in addition to the thermodynamic abuse caused by fixed cycling voltages controlled by a Battery Management System. As the battery ages, the cell resistance increases, while the onset temperature of the thermal runaway decreases (depends on the cell chemistry and cell abuse history). Any large deviation of the cell temperature from the estimated (expected) value can identify a faulty cell. Since SEI decomposition has the lowest onset temperature in the series of reactions leading to thermal runaway, the model considers the self-heating rate of the SEI decomposition as onset temperature (similar to Ref. [3]). The parameters in the Arrhenius equation for the SEI heating rate depend on the number of cycles, the cell's operating temperature, and the cell's abuse history [4,5]. Coupling the electrochemical, thermal, and aging model allow the prognostic algorithm to estimate a typical cell voltage and temperature as a function of age (cycling and calendar), whose departure from measured values from the BMS is used to identify a safety event. In addition, we will present the results from two simulated flight scenarios for a UAV: typical and extreme, since the power requirements vary significantly during take-off, landing, and changing altitudes, while the power requirements remain low during the cruise. For this presentation, the power requirement for a battery pack in a UAV is scaled to a single cell. This cell is cycled through a simulated profile, and the data is collected and used to predict a safety event.

Li-ion↗

DOE OSTI2021

“Flower-like” Li 4 Ti 5 O 12 -multiwalled carbon nanotube composite structures with performance as highrate anode-materials for li-ion battery applications and methods of synthesis thereof

A method of fabricating nanocomposite anode material embodying a lithium titanate (LTO)-multi-walled carbon nanotube (MWNT) composite intended for use in a lithium-ion battery includes providing multi-walled carbon nanotube (MWNTs), including nanotube surfaces, onto which functional oxygenated carboxylic acid moieties are arranged, generating 3D flower-like, lithium titanate (LTO) microspheres, including thin nanosheets and anchoring the acid-functionalized MWNTs onto surfaces of the 3D LTO microspheres by π-π interaction strategy to realize the nanocomposite anode material.

25 ENERGY STORAGE↗

DOE OSTI2024

“Flower-like” LI 4 TI 5 O 12 -multiwalled carbon nanotube composite structures with performance as highrate anode-materials for Li-ion battery applications and methods of synthesis thereof

Wong, Stanislaus S.↗

DOE OSTI2021

Heterostructured Lepidocrocite Titanate-Carbon Nanosheets for Electrochemical Applications

Lepidocrocite-type titanates that reversibly intercalate sodium ions at low potentials (~0.6 V vs Na/Na + ) are promising anode candidates for sodium-ion batteries. However, large amounts of carbon additives are often used to improve their electrical conductivity and overcome poor cycling performance in the electrode composites. To ameliorate electronic transport issues of lepidocrocite titanate (K 0.8 Ti 1.73 Li 0.27 O 4 , KTL) in sodium-ion batteries, we have designed and synthesized heterostructures of exfoliated lepidocrocite-type titanium oxide (LTO) nanosheets with alternating carbon layers via a solution-based self-assembly approach. Positively charged dopamine (Dopa) was used as the carbon precursor and intercalated between negatively charged exfoliated titania nanosheets through electrostatic interaction. Dopa-intercalated LTO was then annealed under argon to form conductive carbon layers between titania sheets. The carbon content in the heterostructures was controlled by modifying the self-assembly conditions (i.e., pH, stirring duration, and Dopa-to-LTO ratio). Electrodes were prepared using carbonized heterostructures (LTO-C) without adding more carbon to the composites and tested in sodium half-cell configurations. Further, higher capacities and improved capacity retention over 250 cycles and lower impedance were observed, as the carbon content of LTO-C heterostructures was increased from 0% (LTO nanosheets) to 30%. These results indicate that the self-assembly approach for 2D heterostructured electrode materials is a promising strategy to overcome electronic transport limitations of layered transition-metal oxides and improve their electrochemical performance for next-generation energy storage applications.

25 ENERGY STORAGE↗

DOE OSTI2025

Cathode Upcycling for Direct Recycling of Lithium‐Ion Batteries Using a Precipitation Approach

With the increased production of electric vehicles to reduce carbon emissions, the lithium-ion battery market to supply those vehicles has grown dramatically. To enhance battery sustainability and circularity, direct recycling methods aim to recover intact cathode materials. However, end-of-life cathode materials are typically 15–20 years old and often have lower energy density compared to current cathode materials. To address this challenge, a rapid precipitation process is developed to boost energy density by converting low Ni-compositions, LiNi 0.33 Co 0.33 Mn 0.33 O 2 (NMC111), into higher Ni-compositions (NMC622). This process forms a Ni-rich coating on cathode particles that diffuses into the core upon high-temperature relithiation, increasing compositional homogeneity. The upcycling process leverages existing infrastructure, offering low capital cost and minimal additional chemical input. Through ex situ tomographic transmission X-ray microscopy (TXM), 3D Ni:Co elemental mixing is quantified, confirming that elemental content evens at the secondary particle level with a mean NMC622 composition upon relithiation. However, elemental gradients remain in the single crystalline primary particles. Ex situ high-resolution and in situ wide-angle X-ray diffraction reveals concurrent structural changes during the relithiation process. These findings provide key insights into the structural and chemical mechanisms of elemental diffusion to obtain further improvements of increased capacity and retention through compositional conversion of cathode materials.

Cathode Upcycling↗

DOE OSTI2020

Dynamic clay microstructures emerge via ion complexation waves

Clays control carbon, water and nutrient transport in the lithosphere, promote cloud formation5 and lubricate fault slip through interactions among hydrated mineral interfaces. Clay mineral properties are difficult to model because their structures are disordered, curved and dynamic. Consequently, interactions at the clay mineral-aqueous interface have been approximated using electric double layer models based on single crystals of mica and atomistic simulations. We discover that waves of complexation dipoles at dynamically curving interfaces create an emergent long-range force that drives exfoliation and restacking over time- and length-scales that are not captured in existing models. Curvature delocalizes electrostatic interactions in ways that fundamentally differ from planar surfaces, altering the ratio of ions bound to the convex and concave sides of a layer. Multiple-scattering reconstruction of low-dose energy-filtered cryo electron tomography enabled direct imaging of ion complexes and electrolyte distributions at hydrated and curved mineral interfaces with {\aa}ngstrom resolution over micron length scales. Layers exfoliate and restack abruptly and repeatedly over timescales that depend strongly on the counterion identity, demonstrating that the strong coupling between elastic, electrostatic and hydration forces in clays promote collective reorganization previously thought to be a feature only of active matter.

Whittaker, Michael L↗

DOE OSTI2020

H-mode pedestal improvements with neon injection in DIII-D

Improvements in the H-mode pedestal pressure and global energy confinement were determined on DIII-D with both 3 and 6 MW of neutral beam (NBI) heating with neon injection. The pedestal pressure increased, primarily associated with a significant increase in the pedestal density with a relatively smaller decrease in the pedestal temperature. At the same neon injection rate, a rapid decrease in edge localized mode (ELM) frequency and ~35% increase in plasma stored energy were observed in the 3 MW discharge, while in the 6 MW discharge, the ELM frequency was gradually decreased and the plasma stored energy gradually increased by up to 20%. The measured pedestal widths from both 3 and 6 MW discharges matched the EPED1.0 width scaling, ${\Delta _{{\psi _N}}} = 0.089\beta _{p,ped}^{1/2}$ ,data-, within 20% deviations before and after neon injection. The peeling-ballooning mode (PBM) stability analysis showed that after neon injection, the ballooning stability boundary was increased, while the peeling stability boundary only dropped once the neon level was relatively high. The ballooning stability boundary increase with neon injection is consistent with increase of the ion diamagnetic stabilization (i.e. including the contribution from carbon, neon as well as deuterium ions) which is used in the criterion to determine when the calculated linear growth rates of PBM are unstable. Consequently, the new ELITE computed PBM boundaries were more consistent with the operating points than when only deuterium was included. This in turn suggests that the impurity may help to improve pedestal pressure through affecting ion diamagnetic frequency in the pedestal region, which could positively lead to the ballooning stability boundary extension.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

The Impact of Freeze‐Thaw History on Soil Carbon Response to Experimental Freeze‐Thaw Cycles

Abstract Freeze‐thaw is a disturbance process in cold regions where permafrost soils are becoming vulnerable to temperature fluctuations above 0°C. Freeze‐thaw alters soil physical and biogeochemical properties with implications for carbon persistence and emissions in Arctic landscapes. We examined whether different freeze‐thaw histories in two soil systems led to contrasting biogeochemical responses under a laboratory‐controlled freeze‐thaw incubation. We investigated controls on carbon composition through Fourier‐transform ion cyclotron resonance mass spectrometry (FT‐ICR‐MS) to identify nominal carbon oxidation states and relative abundances of aliphatic‐type carbon molecules in both surface and subsurface soils. Soil cores (∼60 cm‐depth) were sampled from two sites in Alaskan permafrost landscapes with different in situ freeze‐thaw characteristics: Healy (>40 freeze‐thaw cycles annually) and Toolik (<15 freeze‐thaw cycles annually). FT‐ICR‐MS was coupled with in situ temperature data and soil properties (i.e., soil texture, mineralogy) to assess (a) differences in soil organic matter composition associated with previous freeze‐thaw history and (b) sensitivity to experimental freeze‐thaw in the extracted cores. Control (freeze‐only) samples showed greater carbon oxidation in Healy soils compared with Toolik, even in lower mineral horizons where freeze‐thaw history was comparable across both sites. Healy showed the most loss of carbon compounds following experimental freeze‐thaw in the lower mineral depths, including a decrease in aliphatics. Toolik soils responded more slowly to freeze‐thaw as shown by intermediary carbon oxidation distributed across multiple carbon compound classes. Variations in the response of permafrost carbon chemistry to freeze‐thaw is an important factor for predicting changes in soil function as permafrost thaws in high northern latitudes.

Rooney, Erin C.↗

DOE OSTI2024

Novel One-Step Production of Carbon-Coated Sn Nanoparticles for High-Capacity Anodes in Lithium-Ion Batteries

Lithium-ion batteries offer the highest energy density of any currently available portable energy storage technology. By using different anode materials, these batteries could have an even greater energy density. One material, tin, has a theoretical lithium capacity (994 mAh/g) over three-times higher than commercial carbon anode materials. Unfortunately, to achieve this high capacity, bulk tin undergoes a large volume expansion, and the material pulverizes during cycling, giving a rapid capacity fade. To mitigate this issue, tin must be scaled down to the nano-level to take advantage of unique micromechanics at the nanoscale. Synthesis techniques for Sn nanoparticle anodes are costly and overly complicated for commercial production. A novel one-step process for producing carbon-coated Sn nanoparticles via spark plasma erosion (SPE) shows great promise as a simple, inexpensive production method. The SPE method, characterization of the resulting particles, and their high-capacity reversible electrochemical performance as anodes are described. With only a 10% addition of these novel SPE carbon-coated Sn particles, one anode composition demonstrated a reversible capacity of ~460 mAh/g, achieving the theoretical capacity of that particular electrode formulation. These SPE carbon-coated Sn nanoparticles are drop-in ready for present commercial lithium-ion anode processing and would provide a ~10% increase in the total capacity of current commercial lithium-ion cells.

25 ENERGY STORAGE↗