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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effect of Anions on the Delithiation of [Li–Al] Layered Double Hydroxides: Thermodynamic Insights

The utilization of lithium aluminum [Li–Al] layered double hydroxides (LDHs) is explored for direct lithium extraction (DLE) from geothermal brines and minerals. Following extraction, the Li + ions need to be removed from the LDH structure and converted into LiOH or Li 2 CO 3 products, making them suitable for battery applications. The research investigates the delithiation of [Li–Al-X] LDHs (where X = Cl – , OH – , and SO 4 2– ), which were synthesized and dried under different conditions. Herein the study aims to understand how the choice of anions and drying conditions affects the delithiation process. To determine the stability of these [Li–Al] LDHs, high-temperature oxide melt solution calorimetry is employed. The results reveal that the stability of LDHs varies significantly based on postdrying conditions, anion choice, and the water content in the interlayer. The order of stability, as indicated by the enthalpy of formation values, is found to be OH-LDH-O > OH-LDH-A > SO 4 -LDH-O > SO4-LDH-A > Cl-LDH-O > Cl-LDH-A. This trend is attributed to the interactions among the interlayer species and the metal hydroxide layers.

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

2D reactive transport model of shale chemical weathering and biogeochemical fluxes along a mountainous hillslope, East River Watershed, Colorado: Input files and simulation results

This data package contains input files and simulation results for a two-dimensional (2D) reactive transport model used to quantitatively analyze the coupled hydrological and biogeochemical processes governing shale weathering and associated biogeochemical fluxes under realistic environmental conditions in the high-elevation East River Watershed. These data support the conclusions presented in Stolze et al. (Water Resources Research, under review), "Model-based interpretation of solute exports and carbon partitioning during shale weathering in a mountainous hillslope". The model simulates atmospheric-subsurface gas exchange, subsurface water flow, and shale weathering processes under dynamic, year-scale conditions along a shale-underlain hillslope located in the East River watershed. The simulations were performed using the PFLOTRAN flow and reactive transport code and executed on the Perlmutter supercomputer to leverage its large-scale parallel computing capabilities. The data package contains two zipped folders, "model_input_files" and "simulation_results", and one readme.txt file. "model_input_files" contains the necessary input files to run the calibrated base-base model presented in Stolze et al. (Water Resources Research, under review). "simulation_results" contains a single hdf5 file ("Output_2D_hillslope_model.h5") which includes the results of simulation performed using the base-case model. This file can be opened with HDFView 3.1.4, Python, or MATLAB. "readme.txt" contains relevant information about the base-case model and provides guidelines on how to run the associated input files provided in the folder "model_input_files". Furthermore, readme.txt provides information regarding the model results provided in "Output_2D_hillslope_model.h5" such as matrix dimensionality and output units. Field datasets used to evaluate model performance were collected at three monitoring wells located along a hillslope transect (PLM1, PLM2, and PLM3). Dissolved ion concentration data were collected from November 2016 to October 2021 for Ca, Mg, DIC, Na, K, SO4 (Dong et al., 2025 - dic_npoc_data_2014_2024.zip - DOI:10.15485/1660459; Williams et al., 2025 - anion_data_2014_2024.zip - DOI:10.15485/1668054; Dong et al., 2025 - cation_data_2014_2024.zip - DOI:10.15485/1668055). Note that we used the files named er_PLM1_xx_yy, er_PLM2_xx_yy, and er_PLM3_xx_yy where xx stands for the name of the aqueous species and yy stands for the depth where the measurements were performed. Soil water content ([0 - 1] m) and water table depth were collected from November 2016 to October 2021 (Wan et al., 2024 - Dynamic_water_table__depthsFig2b.csv and Soil_water_content_Fig4e.csv - DOI:10.15485/2322567). Gaseous CO2 concentration were collected from October 2020 to December 2021(Wan et al., 2024 - Soil_CO2_concentrations_Fig4h.csv - DOI:10.15485/2322567) Gaseous CO2 flux from the subsurface to the atmosphere were collected in the vicinity of PLM2 from October 2019 to May 2022 (Wu et al., 2025). Soil microbial biomass concentration was measured from August 2016 to June 2017 (Sorensen et al., 2019 - 2017_East_River_Pumphouse_Microbial_Biomass__1_.csv - DOI:10.15485/1577267) All field data are published as CSV files compatible with Microsoft Excel, MATLAB, and Python, or as text files. The coordinates of the monitoring wells and the CO2(g) flux sensor in the coordinate system WGS84 are: -PLM1: [38.9197710 ; -106.9492750] -PLM2: [38.9201580 ; -106.9487170] -PLM3: [38.9207843 ; -106.9483668] -PLM4: 38.9210060 ; -106.9479528] -CO2(g) flux sensor: [38.9199180 ; -106.9489906] ------------------------------------------------------------------------------------------- This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy User Facility using NERSC award BER-ERCAP 23980, BER-ERCAP 28550, and BER-ERCAP 33789.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1973

Cracking of Ti-6Al-4V in methanol solutions containing sulfates.

Whether cracking of unnotched Ti-6Al-4V specimens occurs in methanol containing H2SO4, Li2SO4, or Fe2(SO4)3 is a function of the age of the solution and the concentration of the sulfate. With H2SO4 concentrations of 0.10 N to 0.25 N, the methanol solutions lose their ability to crack the specimens with time after mixing and prior to exposure. The aging time required to inhibit the cracking varies inversely with the water content of the solution. With larger quantities of H2SO4, 0.5 N and 1 N, no cracking is observed. Interpretations of Raman spectroscopic studies of the aging solution suggests that the nature of the O-H group may play a role in the crack initiation or inhibiting mechanism.

Haney, E. G.↗
NASA NTRS1974

Matrix isolation technique for the study of some factors affecting the partitioning of trace elements

The factors that affect the preferred positions of cations in ionic solid solutions were investigated utilizing vibrational spectroscopy. Solid solutions of the sulfate and chromate ions codoped with La(+3) and Ca(+2) in a KBr host lattice were examined as a function of the polyvalent cation concentration. The cation-anion pairing process was found to be random for Ca(+2), whereas the formation of La(+3)-SO4(-2) ion pairs with a C2 sub v bonding geometry is highly preferential to any type of La(+3)-CrO4(-2) ion pair formation. The relative populations of ion pair site configurations are discussed in terms of an energy-entropy competition model which can be applied to the partition of trace elements during magmatic processes.

Grzybowski, J. M.↗
NASA NTRS1977

Optical constants of ammonium sulfate in the infrared

The infrared spectral reflectance at near normal incidence has been measured for 3.2 M, 2.4 M, and 1.6 M solutions of ammonium sulfate, an aerosol abundant in the stratosphere and also present in the troposphere. Kramers-Kronig analysis was used to determine values of the refractive and absorption indices from the measured spectral reflectance. A synthetic spectrum of crystalline ammonium sulfate was obtained by extrapolation of the absorption index obtained for the solution to the absorber number densities of the NH4 and SO4 ions characteristic of the crystal.

Downing, H. D.↗
NASA NTRS1978

Rain scavenging of solid rocket exhaust clouds

An explicit model for cloud microphysics was developed for application to the problem of co-condensation/vaporization of HCl and H2O in the presence of Al2O3 particulate nuclei. Validity of the explicit model relative to the implicit model, which has been customarily applied to atmospheric cloud studies, was demonstrated by parallel computations of H2O condensation upon (NH4)2 SO4 nuclei. A mesoscale predictive model designed to account for the impact of wet processes on atmospheric dynamics is also under development. Input data specifying the equilibrium state of HC1 and H2O vapors in contact with aqueous HC1 solutions were found to be limited, particularly in respect to temperature range.

Dingle, A. N.↗
NASA NTRS1978

Stability of chromium (III) sulfate in atmospheres containing oxygen and sulfur

The stability of chromium sulfate in the temperature range from 880 K to 1040 K was determined by employing a dynamic gas-solid equilibration technique. The solid chromium sulfate was equilibrated in a gas stream of controlled SO3 potential. Thermogravimetric and differential thermal analyses were used to follow the decomposition of chromium sulfate. X-ray diffraction analysis indicated that the decomposition product was crystalline Cr2O3 and that the mutual solubility between Cr2(SO4)3 and Cr2O3 was negligible. Over the temperature range investigated, the decomposition pressure were significantly high so that chromium sulfate is not expected to form on commercial alloys containing chromium when exposed to gaseous environments containing oxygen and sulfur (such as those encountered in coal gasification).

Jacob, K. T.↗
NASA NTRS1978

Infrared band intensities of saturated hydrocarbons

Kramers-Kronig analysis is applied to measured values of spectral reflectance at near-normal incidence to determine the real and the imaginary parts of the complex index of refraction for methane, ethane, propane, n-butane, n-hexane, n-heptane, and n-decane in the liquid state. The results indicate that the strengths of the characteristic bands as measured by the integral of the imaginary part are roughly constant for all the liquid alkanes except for methane. The intensity of the CH valence vibration bands in the spectra of the alkanes except methane is directly proportional to the number of CH groups per unit volume. The relations for the intensity of the bands due to CH2 and CH3 deformations are examined. Characteristic band intensities of the type established for NH4(+) and SO4(2-) groups in solutions and crystals cannot be extended to the more closely coupled CH2 and CH3 groups in alkane molecules.

Pinkley, L. W.↗
NASA NTRS1980

Effects of immobilization on articular cartilage: Autohistoradiographic findings with S35

The effect of immobilization on the articular cartilage of rabbits was studied by light microscope. The knee joint of each rabbit was immobilized in a plaster in a position midway between flexion and extension for a 10 to 120 days period. Degenerative changes in the articular cartilage of increasing severity were observed. The fixation of the labeled SO4 by cartilage cells was decreased in advanced immobilization.

Digiovanni, C.↗
NASA NTRS1979

Sulfur and halogen chemistry of the stratosphere and of volcanic eruption plumes

The major eruption of Volcan de Fuego caused an enhancement of 1.6 x 10 to the 9 kg of SO4(-) in the stratosphere 6 months after the eruption. Measurable changes in nitric acid vapor and particulate chloride were not observed. Subsequent data suggests that HCl was not injected into the stratosphere. The first simultaneous measurement of halogen and sulfur content of gases and particles in explosive eruption plumes is reported. The average percents of elements in particles were sulfur, 2.5 + or - 2.1; chlorine, 18 + or - 12; and fluorine, 38 + or - 29. The average molecular ratio of HCl/SO2 and HCl/HF were 0.41 + or - 0.26 and 14 + or - 12 in the Guatemalan eruption plumes.

Lazrus, A. L.↗
NASA NTRS1981

Advection fog formation in a polluted atmosphere

Large quantities of atmospheric aerosols with compositions SO4(2-), NO3(-) and NH4(+) have been detected in highly industrialized areas. The major portions of aerosol products are the results of energy-related fuel combustion. Both microphysical and macrophysical processes are considered in investigating the time-dependent evolution of the saturation spectra of condensation nuclei associated with both polluted and clean atmospheres during the time periods of advection fog formation. The results show that the condensation nuclei associated with a polluted atmosphere provide more favorable conditions than condensation nuclei associated with a clean atmosphere to produce dense advection fog, and that attaining a certain degree of supersaturation is not necessarily required for the formation of advection fog with condensation nuclei associated with a polluted atmosphere for monodisperse distribution.

Hung, R. J.↗
NASA NTRS1980

Fluid mechanics simulation of fog formation associated with polluted atmosphere produced by energy related fuel combustion

It is noted that large quantities of atmospheric aerosols with composition SO4(-2), NO3(-1), and NH4(+1) have been detected in highly industrialized areas. Most aerosol products come from energy-related fuel combustion. Fluid mechanics simulation of both microphysical and macrophysical processes is considered in studying the time dependent evolution of the saturation spectra of condensation nuclei associated with polluted and clean atmospheres during the time periods of advection fog formation. The results demonstrate that the condensation nuclei associated with a polluted atmosphere provide more favorable conditions than condensation nuclei associated with a clean atmosphere to produce dense advection fog, and that attaining a certain degree of supersaturation is not necessarily required for the formation of advection fog having condensation nuclei associated with a polluted atmosphere.

Hung, R. J.↗
NASA NTRS1981

Acid rain at Kennedy Space Center, Florida - Recent observations

During the period July, 1977 to September, 1979, rainfall was collected in the vicinity of the Kennedy Space Center and subjected to appropriate chemical analysis for purposes of characterization of general composition and acidity. Results obtained form the basis for future comparisons, should significant alteration of the chemical composition of rain occur during the space shuttle era. Acidity extremes calculated on a monthly basis from event samples collected from five sites within a 200 sq km area varied from pH 5.1 in November, 1977, and April, 1978 to pH 4.3 in July, 1978 and July, 1979. Weighted average pH for the entire period was 4.55. Acidity was due to the presence of sulfuric and nitric acids. The mole ratio of excess SO4(-2):NO3(-) was typically greater than one. Monthly weighted average Cl(-) concentrations ranged from 20-240 micromoles/liter. The Cl(-):Na(+) ratio was slightly lower than that present in sea water.

Madsen, B. C.↗
NASA NTRS1981

The salts of Mars

Salt compounds are apparently an important component of the fine-grained regolith on Mars. Salt enrichment may be explained either as a secondary concentration of chemical weathering products or as direct incorporation of planetary released volatiles. Geochemical measurements and chemical relationships constrain the salt species and resultant physicochemical consequences. A likely assemblage is dominated by (Mg,Na)SO4, NaCl, and (Mg,Ca)CO3. Formation of brine in equilibrium with such a salt mixture is unlikely under the temperature and water-vapor restrictions prevalent over most, if not all, of the Martian surface. Acidic conditions, accompanying salt formation, favor the preferential destruction of susceptible igneous minerals.

Clark, B. C.↗
NASA NTRS1982

H2O2 levels in rainwater collected in south Florida and the Bahama Islands

Measurements of H2O2 in rainwater collected in Miami, Florida, and the Bahama Islands area indicate the presence of H2O2 concentration levels ranging from 100,000 to 700,000 M. No systematic trends in H2O2 concentration were observed during an individual storm, in marked contrast to the behavior of other anions for example, NO3(-), SO4(-2), and Cl(-). The data suggest that a substantial fraction of the H2O2 found in precipitation is generated by aqueous-phase reactions within the cloudwater rather than via rainout and washout of gaseous H2O2.

Zika, R.↗
NASA NTRS1983

Search for selective ion diffusion through membranes

The diffusion rates of several ions through some membranes developed as battery separators were measured. The ions investigated were Li(+), Rb(+), Cl(-), and So4. The members were crosslinked polyvinyl alcohol, crosslinked polyacrylic acid, a copolymer of the two, crosslinked calcium polyacrylate, cellulose, and several microporous polyphenylene oxide based films. No true specificity for diffusion of any of these ions was found for any of the membranes. But the calcium polyacrylate membrane was found to exhibit ion exchange with the diffusing ions giving rise to the leaching of the calcium ion and low reproducibility. These findings contrast earlier work where the calcium polyacrylate membrane did show specificity to the diffusion of the copper ion. In general, Fick's law appeared to be obeyed. Except for the microporous membranes, the coefficients for ion diffusion through the membranes were comparable with their values in water. For the microporous membranes, the values found for the coefficients were much less, due to the tortuosity of the micropores.

May, C. E.↗
NASA NTRS1983

Chemical weathering and diagenesis of a cold desert soil from Wright Valley, Antarctica - An analog of Martian weathering processes

Weathering, diagenesis, and chemical alteration of a soil profile from the Dry Valleys of Antarctica are investigated as an analog to soil development within the Martian regolith. Soil samples from a soil pit one meter deep on Prospect Mesa, Wright Valley, are examined for their major element concentrations, water-soluble cations and anions, carbon, sulfur, and water concentrations, and related petrographic characteristics of weathering in a cold, dry environment. A petrographic study of the samples suggests that most silicate mineral and lithic fragments exhibit some degree of alteration. Chemical alteration occurs both in samples above and within the permanently frozen zone. The concentrations of water-soluble cations, for example, Na(+), K(+), Ca(2+), and anions, Cl(-), SO4(2-), NO3(-), are found to decrease significantly from the surface to the permanently frozen zone, suggesting a major movement of water-soluble species. It is also found that enrichments in secondary mineral abundances correlate with the water soluble ion concentrations. The formation of zeolites is seen throughout the soil column; these, it is thought, may be reservoirs for volatile storage within the regolith.

Gibson, E. K.↗
NASA NTRS1983

A modeling study of SO(x)-NO(x)-hydrocarbon plumes and their transport to the background troposphere

The behavior of a complex urban plume and its transport to the background troposphere are analyzed in terms of a model including sulfur oxide, nitrogen oxide and hydrocarbon (HC) photochemistry. A reaction mechanism consisting of 73 NO(x), SO(x) and HC reactions is employed in a model taking account of plume dilution, entrainment, deposition and the development of a diurnal mixing layer from a ground-based nocturnal inversion. When simulation results are compared with field measurements of the urban plumes leaving St. Louis and Milwaukee, and a power plant within the Milwaukee plume, the predicted concentration profiles of NO(x), SO2 and O3 are found to be in close agreement with the measurement, although agreement with the rate of transformation of SO2 to SO4(2-) is less good. Simulations made for a hypothetical urban location under a range of background concentrations and initial HC concentrations show particulate sulfate concentrations to depend strongly on the HC/NO(x) ratio, indicating that the homogeneous gas-phase transformation may occur at night.

Balko, J. A.↗