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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Morphological Characterization of Fresh and 20-Yr-Old Fixed Nematode Specimens of Sauertylenchus maximus (Allen, 1955) Siddiqi, 2000 Deposited in the USDA Nematode Collection from Arlington National Cemetery, VA, USA

Sauertylenchus maximus was discovered during a survey conducted at the Arlington National Cemetery, Virginia, for the type specimens of Hoplolaimus galeatus. Besides the fresh material, the fixed specimens of S. maximus were also studied by molecular and morphological means. The morphological and morphometric characteristics of the recovered fresh material were consistent with the original and other description(s) of this species. The fixed specimens used in this study were preserved in a 3% formaldehyde and 2% glycerin solution for over 20 yr. Molecular analyses of the fresh and fixed specimens were performed using internal transcribed spacer, D2–D2 expansion segments of 28S large subunits, and 18S small subunit ribosomal DNA sequences. To our knowledge, this represents the first report of S. maximus from Virginia and the first report of a successful DNA extraction from fixed nematode specimens.

18S rDNA↗
NASA NTRS1987

Compensating for Electro-Osmosis in Electrophoresis

Simple mechanical adjustment eliminates transverse velocity component. New apparatus for moving-wall electrophoresis increases degree of collimation of chemical species in sample stream. Electrophoresis chamber set at slight angle in horizontal plane to adjust angle between solution flow and wall motion. Component of velocity created cancels electro-osmotic effect.

Rhodes, Percy H.↗
NASA NTRS1994

An application of a two-equation model of turbulence to three-dimensional chemically reacting flows

A numerical study of three dimensional chemically reacting and non-reacting flowfields is conducted using a two-equation model of turbulence. A generalized flow solver using an implicit Lower-Upper (LU) diagonal decomposition numerical technique and finite-rate chemistry has been coupled with a low-Reynolds number two-equation model of turbulence. This flow solver is then used to study chemically reacting turbulent supersonic flows inside combustors with synergetic fuel injectors. The reacting and non-reacting turbulent combustor solutions obtained are compared with zero-equation turbulence model solutions and with available experimental data. The hydrogen-air chemistry is modeled using a nine-species/eighteen reaction model. A low-Reynolds number k-epsilon model was used to model the effect of turbulence because, in general, the low-Reynolds number k-epsilon models are easier to implement numerically and are far more general than algebraic models. However, low-Reynolds number k-epsilon models require a much finer near-wall grid resolution than high-Reynolds number models to resolve accurately the near-wall physics. This is especially true in complex flowfields, where the stiff nature of the near-wall turbulence must be resolved. Therefore, the limitations imposed by the near-wall characteristics and compressible model corrections need to be evaluated further. The gradient-diffusion hypothesis is used to model the effects of turbulence on the mass diffusion process. The influence of this low-Reynolds number turbulence model on the reacting flowfield predictions was studied parametrically.

Lee, J.↗
NASA NTRS2001

Thermodynamic Activity Measurements with Knudsen Cell Mass Spectrometry

Coupling the Knudsen effusion method with mass spectrometry has proven to be one of the most useful experimental techniques for studying the equilibrium between condensed phases and complex vapors. The Knudsen effusion method involves placing a condensed sample in a Knudsen cell, a small "enclosure", that is uniformly heated and held until equilibrium is attained between the condensed and vapor phases. The vapor is continuously sampled by effusion through a small orifice in the cell. A molecular beam is formed from the effusing vapor and directed into a mass spectrometer for identification and pressure measurement of the species in the vapor phase. Knudsen cell mass spectrometry (KCMS) has been used for nearly fifty years now and continues to be a leading technique for obtaining thermodynamic data. Indeed, much of the well-established vapor specie data in the JANAF tables has been obtained from this technique. This is due to the extreme versatility of the technique. All classes of materials can be studied and all constituents of the vapor phase can be measured over a wide range of pressures (approximately 10(exp -4) to 10(exp -11) bar) and temperatures (500-2800 K). The ability to selectively measure different vapor species makes KCMS a very powerful tool for the measurement of component activities in metallic and ceramic solutions. Today several groups are applying KCMS to measure thermodynamic functions in multicomponent metallic and ceramic systems. Thermodynamic functions, especially component activities, are extremely important in the development of CALPHAD (Calculation of Phase Diagrams) type thermodynamic descriptions. These descriptions, in turn, are useful for modeling materials processing and predicting reactions such as oxide formation and fiber/matrix interactions. The leading experimental methods for measuring activities are the Galvanic cell or electro-motive force (EMF) technique and the KCMS technique. Each has specific advantages, depending on material and conditions. The EMF technique is suitable for lower temperature measurements, provided a suitable cell can be constructed. KCMS is useful for higher temperature measurements in a system with volatile components. In this paper, we briefly review the KCMS technique and identify the major experimental issues that must be addressed for precise measurements. These issues include temperature measurements, cell material and cell design and absolute pressure calibration. The resolution of these issues are discussed together with some recent examples of measured thermodynamic data.

Copland, Evan H.↗
NASA NTRS2015

9+ Years of CALIPSO PSC Observations: An Evolving Climatology

Polar stratospheric clouds (PSCs) play a crucial role in the springtime chemical depletion of ozone at high latitudes. PSC particles (primarily supercooled ternary solution, or STS droplets) provide sites for heterogeneous chemical reactions that transform stable chlorine and bromine reservoir species into highly reactive ozone-destructive forms. Furthermore, large nitric acid trihydrate (NAT) PSC particles can irreversibly redistribute odd nitrogen through gravitational sedimentation (a process commonly known as denitrification), which prolongs the ozone depletion process by slowing the reformation of the stable chlorine reservoirs. Spaceborne observations from the CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) lidar on the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations) satellite are providing a rich new dataset for studying PSCs. CALIPSO is an excellent platform for studying polar processes with CALIOP acquiring, on average, over 300,000 backscatter profiles daily at latitudes between 55o and 82o in both hemispheres. PSCs are detected in the CALIOP backscatter profiles using a successive horizontal averaging scheme that enables detection of strongly scattering PSCs (e.g., ice) at the finest possible spatial resolution (5 km), while enhancing the detection of very tenuous PSCs (e.g., low number density NAT) at larger spatial scales (up to 135 km). CALIOP PSCs are separated into composition classes (STS; liquid/NAT mixtures; and ice) based on the ensemble 532-nm scattering ratio (the ratio of total-to-molecular backscatter) and 532-nm particulate depolarization ratio (which is sensitive to the presence of non-spherical, i.e. NAT and ice particles). In this paper, we will provide an overview of the CALIOP PSC detection and composition classification algorithm and then examine the vertical and spatial distribution of PSCs in the Arctic and Antarctic on vortex-wide scales for entire PSC seasons over the more than nine-year data record from 2006- 2015.

Pitts, Michael C.↗
NASA NTRS2015

CALIPSO Polar Stratospheric Cloud Observations from 2006-2015

Polar stratospheric clouds (PSCs) play a crucial role in the springtime chemical depletion of ozone at high latitudes. PSC particles (primarily supercooled ternary solution, or STS droplets) provide sites for heterogeneous chemical reactions that transform stable chlorine and bromine reservoir species into highly reactive ozone-destructive forms. Furthermore, large nitric acid trihydrate (NAT) PSC particles can irreversibly redistribute odd nitrogen through gravitational sedimentation (a process commonly known as denitrification), which prolongs the ozone depletion process by slowing the reformation of the stable chlorine reservoirs. Spaceborne observations from the CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) lidar on the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations) satellite are providing a rich new dataset for studying PSCs. CALIPSO is an excellent platform for studying polar processes with CALIOP acquiring, on average, over 300,000 backscatter profiles daily at latitudes between 55o and 82o in both hemispheres. PSCs are detected in the CALIOP backscatter profiles using a successive horizontal averaging scheme that enables detection of strongly scattering PSCs (e.g., ice) at the finest possible spatial resolution (5 km), while enhancing the detection of very tenuous PSCs (e.g., low number density NAT) at larger spatial scales (up to 135 km). CALIOP PSCs are separated into composition classes (STS; liquid/NAT mixtures; and ice) based on the ensemble 532-nm scattering ratio (the ratio of total-to-molecular backscatter) and 532-nm particulate depolarization ratio (which is sensitive to the presence of non-spherical, i.e. NAT and ice particles). In this paper, we will provide an overview of the CALIOP PSC detection and composition classification algorithm and then examine the vertical and spatial distribution of PSCs in the Arctic and Antarctic on vortex-wide scales for entire PSC seasons over the more than nine-year data record from 2006- 2015.

Pitts, Michael C.↗
NASA NTRSDate not supplied

TPSAS-NF1676L-20076-DND

Polar stratospheric clouds (PSCs) play a crucial role in the springtime chemical depletion of ozone at high latitudes. PSC particles (primarily supercooled ternary solution, or STS droplets) provide sites for heterogeneous chemical reactions that transform stable chlorine and bromine reservoir species into highly reactive ozone-destructive forms. Furthermore, large nitric acid trihydrate (NAT) PSC particles can irreversibly redistribute odd nitrogen through gravitational sedimentation (a process commonly known as denitrification), which prolongs the ozone depletion process by slowing the reformation of the stable chlorine reservoirs. Spaceborne observations from the CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) lidar on the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations) satellite are providing a rich new dataset for studying PSCs. CALIPSO is an excellent platform for studying polar processes with CALIOP acquiring, on average, over 300,000 backscatter profiles daily at latitudes between 55o and 82o in both hemispheres. PSCs are detected in the CALIOP backscatter profiles using a successive horizontal averaging scheme that enables detection of strongly scattering PSCs (e.g., ice) at the finest possible spatial resolution (5 km), while enhancing the detection of very tenuous PSCs (e.g., low number density NAT) at larger spatial scales (up to 135 km). CALIOP PSCs are separated into composition classes (STS; liquid/NAT mixtures; and ice) based on the ensemble 532-nm scattering ratio (the ratio of total-to-molecular backscatter) and 532-nm particulate depolarization ratio (which is sensitive to the presence of non-spherical, i.e. NAT and ice particles). In this paper, we will provide an overview of the CALIOP PSC detection and composition classification algorithm and then examine the vertical and spatial distribution of PSCs in the Arctic and Antarctic on vortex-wide scales for entire PSC seasons over the more than eight-year data record.

Michael C Pitts↗
NASA NTRSDate not supplied

A Synopsis of the 8+ Year CALIOP Polar Stratospheric Cloud Data Record

Polar stratospheric clouds (PSCs) play a crucial role in the springtime chemical depletion of ozone at high latitudes. PSC particles (primarily supercooled ternary solution, or STS droplets) provide sites for heterogeneous chemical reactions that transform stable chlorine and bromine reservoir species into highly reactive ozone-destructive forms. Furthermore, large nitric acid trihydrate (NAT) PSC particles can irreversibly redistribute odd nitrogen through gravitational sedimentation (a process commonly known as denitrification), which prolongs the ozone depletion process by slowing the reformation of the stable chlorine reservoirs. Spaceborne observations from the CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) lidar on the CALIPSO (Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations) satellite are providing a rich new dataset for studying PSCs. CALIPSO is an excellent platform for studying polar processes with CALIOP acquiring, on average, over 300,000 backscatter profiles daily at latitudes between 55o and 82o in both hemispheres. PSCs are detected in the CALIOP backscatter profiles using a successive horizontal averaging scheme that enables detection of strongly scattering PSCs (e.g., ice) at the finest possible spatial resolution (5 km), while enhancing the detection of very tenuous PSCs (e.g., low number density NAT) at larger spatial scales (up to 135 km). CALIOP PSCs are separated into composition classes (STS; liquid/NAT mixtures; and ice) based on the ensemble 532-nm scattering ratio (the ratio of total-to-molecular backscatter) and 532-nm particulate depolarization ratio (which is sensitive to the presence of non-spherical, i.e. NAT and ice particles). In this paper, we will provide an overview of the CALIOP PSC detection and composition classification algorithm and then examine the vertical and spatial distribution of PSCs in the Arctic and Antarctic on vortex-wide scales for entire PSC seasons over the more than eight-year data record.

Michael C Pitts↗
DOE OSTI2023

Comparison of the photochemical properties of phthalocyanine and hemiporphyrazine Zn(II) complexes

In DMF (dimethylformamide) solutions containing concentrations of (NEt 4 )Br (Et = ethyl) between 0.001 and 0.05 M both zinc phthalocyanine (Pc) and hemiporphyrazine (Hp) complexes are dissolved and form species [Zn(Hp)(Br)] – , and [Zn(Pc)(Br)] – . The increase in formation of the hemiporphyrazine bromide adduct is revealed by a linear dependence of the UV–Vis absorption spectrum on the Br – concentration whereas, over the same concentration range, absorption measurements indicate the formation of the phthalocyanine bromide adduct in solution. The x-ray and molecular structure of [NEt 4 ][Zn(Pc)(Br)](H 2 O) 0.33 has been determined showing the coordination of the Br – to the metal center. Photo-induced processes of the Zn complexes were investigated with deaerated solutions in a time scale t ≥10 ns. The 355 nm flash irradiation of [Zn(Hp)(Br)] – produced transient spectra which showed a bathochromic shift of the absorption maximum from 460 nm to 440 nm and an increase of the spectrum rate of decay with increasing Br – concentrations. The initial spectrum is attributed to the (nπ*–LLCT Br→Hp )[Zn(Hp)(Br)] – excited state which reacts with H-atom donors forming a radical [Zn(Hp-H)(Br)] •– . On the other hand, a transient spectrum, λ max ~600 nm, grows in a time t ≤0.6 µs when [Zn(Pc)(Br)] – is flash irradiated at 355 nm. The photoreactions of these complexes with SCN – and 2-propanol (IPA) were studied. Despite of the apparent similarity between both complexes, IPA was photo-oxidized by both complexes although by different mechanisms, an electron transfer with [Zn(Pc)(Br)] – and an H atom abstraction with [Zn(Hp)(Br)] – . Finally, the photo-oxidation of SCN– by [Zn(Pc)(Br)] – but not by [Zn(Hp)(Br)] – makes a remarkable difference between the photochemistries of these complexes.

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

Significance of pH and iron-sulfur chemistry for molybdenum sequestration under sulfidic conditions

Molybdenum (Mo), a redox-sensitive trace metal, plays an important role in recording ancient oxygenation and deoxygenation events as a paleoredox proxy. The mobility and reactivity of Mo in aqueous conditions are closely tied to the chemistry of reduced sulfur and iron species. However, our current knowledge on the formation, structure, stability, and condensation pathways of FeMoS clusters in aqueous settings remains limited, which has driven the current study. In this study, we conducted systematic experiments investigating the interactions between dissolved Mo (initially introduced as molybdate, MoO 4 2– , or tetrathiomolybdate, MoS 4 2– ), ferrous iron (Fe 2+ ), and sulfide (ΣH 2 S aq ) in variously defined abiotic sulfidic systems to determine the external conditions (i.e., pH, and reactant concentrations and ratios) necessary for the formation of solid-phase Fe-Mo sulfides. Solution samples of each system were monitored using ultraviolet-visible spectroscopy (UV–vis) to track the degree of thiolation of dissolved Mo species. Precipitates were analyzed using X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) to determine their elemental compositions and valences, and structure (i.e., crystalline or amorphous), respectively. All FeMoS precipitates were amorphous and contained 76–90% Mo(IV) and 10–24% Mo(V) with a trend toward lower Mo(IV):Mo(V) ratios with increasing pH. The degree of Mo thiolation, which was strongly dependent on solution pH and Fe 2+ concentrations, greatly affected the amount of Mo sequestered (i.e., an increased degree of Mo thiolation in solution led to an increased amount of Mo in the final FeMoS precipitate). Furthermore, these findings suggest that changes in pH and Fe 2+ concentrations may be responsible for the sulfide-independent variations in Mo behavior observed in euxinic basins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Construction of analytically solvable models for interacting species

The basic form of a model representation for systems of n interacting biological species is a set of essentially nonlinear autonomous ordinary differential equations. A generic canonical expression for the rate functions in the equations is reported which permits the analytical general solution to be obtained by elementary computation. It is shown that a general analytical solution is directly obtainable for models where the rate functions are prescribed by the generic canonical expression from the outset. Some illustrative examples are given which demonstrate that the generic canonical expression can be used to construct analytically solvable models for two interacting species with limit-cycle dynamics as well as for a three-species interdependence.

Rosen, G.↗
NASA NTRS2016

Extension of the Viscous Collision Limiting Direct Simulation Monte Carlo Technique to Multiple Species

There are many flows fields that span a wide range of length scales where regions of both rarefied and continuum flow exist and neither direct simulation Monte Carlo (DSMC) nor computational fluid dynamics (CFD) provide the appropriate solution everywhere. Recently, a new viscous collision limited (VCL) DSMC technique was proposed to incorporate effects of physical diffusion into collision limiter calculations to make the low Knudsen number regime normally limited to CFD more tractable for an all-particle technique. This original work had been derived for a single species gas. The current work extends the VCL-DSMC technique to gases with multiple species. Similar derivations were performed to equate numerical and physical transport coefficients. However, a more rigorous treatment of determining the mixture viscosity is applied. In the original work, consideration was given to internal energy non-equilibrium, and this is also extended in the current work to chemical non-equilibrium.

Liechty, Derek S.↗
DOE OSTI2024

Tipping points emerge from weak mutualism in metacommunities

The coexistence of obligate mutualists is often precariously close to tipping points where small environmental changes can drive catastrophic shifts in species composition. For example, microbial ecosystems can collapse by the decline of a strain that provides an essential resource on which other strains cross-feed. Here, we show that tipping points, ecosystem collapse, bistability and hysteresis arise even with very weak (non-obligate) mutualism provided the population is spatially structured. Based on numeric solutions of a metacommunity model and mean-field analyses, we demonstrate that weak mutualism lowers the minimal dispersal rate necessary to avoid stochastic extinction, while species need to overcome a mean threshold density to survive in this low dispersal rate regime. Our results allow us to make numerous predictions for mutualistic metacommunities regarding tipping points, hysteresis effects, and recovery from external perturbations, and let us draw general conclusions for ecosystems even with random, not necessarily mutualistic, interactions and systems with density-dependent dispersal rather than direct mutualistic interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Continuous polymer films deposited on top of porous substrates using plasma-enhanced atomic layer deposition and molecular layer deposition

Molecular layer deposition (MLD) is able to produce ultrathin polymer films with control over thickness, cross-linking, and chemical composition. With these capabilities, MLD should be useful in the fabrication of novel polymer membranes on porous supports. However, confining a continuous MLD film to the surface of porous substrates is difficult because of MLD film growth in the pores. The deposition in the pores lowers the conductance of the porous support. This paper presents a method to deposit continuous polymer films on top of porous substrates. In this method, Al2O3 plasma-enhanced atomic layer deposition (PE-ALD) using trimethylaluminum and oxygen plasma as the reactants was first used to cap the pores of the substrate. Subsequently, a polyamide MLD film was deposited on the Al2O3 PE-ALD capping layer using m-phenylenediamine and trimesoyl chloride as the reactants. The Al2O3 pore caps were then removed from the porous substrate by etching from the backside using a timed exposure to a dilute sodium hydroxide solution. This method was demonstrated using anodic aluminum oxide (AAO) and polyethersulfone (PES) porous substrates. Al2O3 PE-ALD film growth was limited to the top of the porous substrate, resulting in rapid surface recombination or high sticking coefficients for the reactive plasma species within the pores. Gas permeance measurements confirmed the pore capping of the AAO substrates. The reopening of the pores by dissolving the Al2O3 pore caps with a sodium hydroxide solution was monitored using gas permeance versus etch time. The removal of the Al2O3 pore caps from the PES substrates could also dissolve the Al2O3 layer underneath the MLD film. The loss of this Al2O3 layer led to the detachment of the MLD film from the PES substrate. However, the MLD film could be anchored to the PES support at fractures located in the Al2O3 film prior to the MLD. The Al2O3 film fracture allowed the MLD film to anchor firmly to the PES substrate by MLD in the pores of the PES porous substrate. The distance between the anchor points was a function of fracture density. This distance could be controlled by applying a tensile stress to the Al2O3 PE-ALD film to fracture the film through sample bending. This method produced firmly anchored polymer MLD films on top of the PES porous substrates.

Welch, Brian C. (ORCID:000000029747045X)↗
DOE OSTI2020

Effects of Intra- and Interchain Interactions on Exciton Dynamics of PTB7 Revealed by Model Oligomers

Recent studies have shown that molecular aggregation structures in precursor solutions of organic photovoltaic (OPV) polymers have substantial influence on polymer film morphology, exciton and charge carrier transport dynamics, and hence, the resultant device performance. To distinguish photophysical impacts due to increasing π-conjugation from chain lengthening and π–π stacking from single/multi chain aggregation in solution and film, we used oligomers of a well-studied charge transfer polymer PTB7 with different lengths as models to reveal intrinsic photophysical properties of a conjugated segment in the absence of inter-segment aggregation. In comparison with previously studied photophysical properties in polymeric PTB7, we found that oligomer dynamics are dominated by a process of planarization of the conjugated backbone into a quinoidal structure that resembles the self-folded polymer and that, when its emission is isolated, this quinoidal excited state resembling the planar polymer chain exhibits substantial charge transfer character via solvent-dependent emission shifts. Furthermore, the oligomers distinctly lack the long-lived charge separated species characteristic of PTB7, suggesting that the progression from charge transfer character in isolated chains to exciton splitting in neat polymer solution is modulated by the interchain interactions enabled by self-folding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory

Rate theories have found great utility across the chemical sciences by providing a physically transparent way to analyze dynamical processes. Here we demonstrate the benefits of using transition state theory and Marcus theory to study the rate of proton transfer in HCl solutions. By using long ab initio molecular dynamics simulations we show that good agreement is obtained between these two different formulations of rate theory and how they can be used to study the pathways and life-time of proton transfer in aqueous solution. Since both rate theory formulations utilize identical sets of molecular data, this provides a self-consistent theoretical picture of the rates of aqueous phase proton transfer. Specifically, we isolate and quantify the rates of proton transfer, ion-pair dissociation, and solvent exchange in concentrated HCl solutions. Our analysis predicts a concentration dependence to both proton transfer and ion-pairing. Moreover, our estimate of the life-time for the Zundel species is 0.8 ps and 1.3 ps for 2M and 8M HCl, respectively. In this paper, we demonstrate that concentration effects, can indeed be quantified through the combination of state-of-the-art simulation and theory and provides a picture of the important correlations between the cation (hydronium) and the counter-ion in acid solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Verification of Bison fission product species conservation under TRISO reactor conditions

When assessing the reliability and predictive capabilities of a simulation tool, code verification is used to ensure that the implemented numerical algorithm is a faithful representation of its underlying mathematical model, including partial differential or integral equations, initial and boundary conditions, and auxiliary relationships. During this process, numerical results in a discrete solution are compared to the analytical solution of the mathematical model. Here, in this paper, the code verification process is applied to one-dimensional spatiotemporal problems that exercise partial differential equation governing the conservation of fission product species (or mass diffusion). Numerical experiments were performed in the Bison fuel performance code to evaluate its predictive capability under various TRISO reactor conditions such as base irradiation and safety heating test conditions for either short- or long-lived fission product species, as well as a case concerning evaporation from the outer surface of a particle. The code predictions were compared with the expected exact results obtained from the analytical expressions, and the fact that they demonstrate the correct analytical behavior provides strong evidence of proper numerical algorithm implementation.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

A Sobering Examination of the Feasibility of Aqueous Aluminum Batteries

Recent reports on aqueous aluminum (Al) batteries boast encouraging metrics including high energy density, nonflammability, and low raw material cost. However, the poorly understood solvation environment around the trivalent aluminum ions (Al3+) raises uncertainty regarding their feasibility. Furthermore, the corrosiveness of the acidic solutions and degree of hydration of aluminum trifluoromethanesulfonate (Al(OTf)3) salt is routinely mischaracterized. This study provides a rigorous examination of aqueous Al electrolytes, with the first compelling evidence for a dynamic octahedral solvation structure around Al3+ dominated by labile water and OH-, without Al-OTf contact ion pairs, at high concentrations. This solvation behavior and the concomitant electrostatic hydrolysis differs greatly from previously reported water-in-salt electrolytes, and occurs due to the high charge density of the Lewis acidic Al3+. Nuclear magnetic resonance spectroscopy and other physicochemical measurements quantitatively reveal how species activity evolves with concentration. The high proton activity observed in transport and electrochemical measurements constitutes a prohibitive barrier to the feasibility of rechargeable aluminum batteries with aqueous electrolyte.

Pastel, Glenn R.↗