Search NASA⌕ Search

SEARCH · Search NASA

Results for “Sulfate”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations

Here, solutions and minerals containing sulfate (SO 4 2- ), and Ca 2+ and Mg 2+ cations, are ubiquitous throughout the lithosphere and are significant components of seawater, thus presenting a prototypical system for the study of strong electrolytes and crystal nucleation mechanisms. However, despite their relative abundance, key questions remain unanswered about the most fundamental atomic-level steps of their mineralization pathways and aqueous dynamics. Here, we carry out enhanced sampling multi-level molecular dynamics (MD) embedded correlated wavefunction theory simulations to elucidate ion-pairing mechanisms for Mg–SO 4 and Ca–SO 4 in concentrated aqueous solution, accurately capturing effects arising from both structural dynamics and electron exchange–correlation. We predict contact-ion-pair formation to be barrierless and highly exoergic for Ca–SO 4 , in agreement with its minimal solubility, whereas for Mg–SO 4 , solvent-shared and contact ion pairs have similar free energies, qualitatively consistent with its higher solubility. Finally, we demonstrate that brief high-temperature pre-equilibration may be utilized to accelerate convergence of free energies in blue-moon-ensemble enhanced-sampling MD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Large-scale Genetic Characterization of a Model Sulfate-Reducing Bacterium

ABSTRACTSulfate-reducing bacteria (SRB) are obligate anaerobes that can couple their growth to the reduction of sulfate. Despite the importance of SRB to global nutrient cycles and their damage to the petroleum industry, our molecular understanding of their physiology remains limited. To systematically provide new insights into SRB biology, we generated a randomly barcoded transposon mutant library in the model SRB Desulfovibrio vulgaris Hildenborough (DvH) and used this genome-wide resource to assay the importance of its genes under a range of metabolic and stress conditions. In addition to defining the essential gene set of DvH, we identified a conditional phenotype for 1,137 non-essential genes. Through examination of these conditional phenotypes, we were able to make a number of novel insights into our molecular understanding of DvH, including how this bacterium synthesizes vitamins. For example, we identified DVU0867 as an atypical L-aspartate decarboxylase required for the synthesis of pantothenic acid, provided the first experimental evidence that biotin synthesis in DvH occurs via a specialized acyl carrier protein and without methyl esters, and demonstrated that the uncharacterized dehydrogenase DVU0826:DVU0827 is necessary for the synthesis of pyridoxal phosphate. In addition, we used the mutant fitness data to identify genes involved in the assimilation of diverse nitrogen sources, and gained insights into the mechanism of inhibition of chlorate and molybdate. Our large-scale fitness dataset and RB-TnSeq mutant library are community-wide resources that can be used to generate further testable hypotheses into the gene functions of this environmentally and industrially important group of bacteria.

Trotter, Valentine V↗
DOE OSTI2023

PHASE CHANGE MATERIAL FOR THERMAL ENERGY STORAGE IN BUILDINGS BASED ON SODIUM SULFATE DECAHYDRATE AND DISODIUM HYDROGEN PHOSPHATE DODECAHYDRATE

The worldwide increasing energy demand and 2050 net zero carbon target urge the globe to solve the energy challenge. Thermal Energy Storage (TES) has received significant attention in recent years as TES can be integrated into heating, ventilation, and air-conditioning systems where the energy would be stored during low-demand times and dispatched during high-demand times, resulting in controlling the peak load and improving energy savings. Material development is an integral part of TES. Salt hydrates are appealing due to cost-effectiveness, low- to no toxicity, and their high melting enthalpy, where energy is stored as latent heat. However, most salt hydrates are prone to incongruent melting (i.e., phase separation upon melting), which results in poor stability and large supercooling. In this study, we produced a highly stable novel energy storage material at a composition of 32 wt% sodium sulfate decahydrate, 52 wt% sodium phosphate dibasic dodecahydrate, 12 wt% milled expanded graphite, and 4 wt% borax. The material has a melting temperature of 28°C and an energy storage capacity of 167 kJ/kg with a supercooling of less than 3°C. The system showed no loss in energy storage performance after 150 cycles. The findings suggest that the novel energy storage material developed in this might be utilized in building heating and cooling applications.

Turnaoglu, Tugba↗
DOE OSTI2020

Impact of pellet preparation on reflectance measurements of ammonium sulfate by single-angle reflectance spectroscopy

The optical constants, n and k, are required to model the reflection, refraction and transmission of light at the first surface interface of a material, as well as its propagation through the material; here n corresponds to the real component and k the imaginary component of the refractive index. Several different spectroscopic methods have been used to determine the n and k values for different materials, including single angle reflectance spectroscopy and ellipsometry. The single-angle reflectance method quantitatively records the specular reflectance R(v) from a plane parallel face of the material and uses the Kramers-Kronig transform to extract the n and k values. For most compounds, however, it is difficult to obtain a single crystal or high-quality window of sufficient planarity and of the appropriate dimensions (several mm) to make the measurement. For this reason, we further investigate the use of pressed pellets of neat powdered substances to measure optical constants of these substances using the single-angle reflectance method. We have found that surface roughness can significantly influence the measured quantitative reflectance spectrum R(v) and, consequently, the derived n and k parameters. A collaborative study between Defence Research and Development Canada (DRDC) - Valcartier Research Center and Pacific Northwest National Laboratory (PNNL) has been carried out using different pellets of neat ammonium sulfate [(NH4)2SO4] to show how parameters such as the relative fraction of particle sizes for the component powder along with the grinding process of the pure compound all can affect the reflectance spectrum used to derive the optical constants. All pressed pellets were characterized by single-angle reflectance spectroscopy.

Diaz, Emmanuela↗
DOE OSTI2025

Climate-induced shifts in sulfate dynamics regulate anaerobic methane oxidation in a coastal wetland

Anaerobic methane oxidation (AMO) is a key microbial pathway that mitigates methane emissions in coastal wetlands, but the response of AMO to changing global climate remains poorly understood. Here, we assessed the response of AMO to climate change in a brackish coastal wetland using a 5-year field manipulation of warming and elevated carbon dioxide ( e CO 2 ). Sulfate (SO 4 2− )–dependent AMO (S-DAMO) was the predominant AMO process at our study site due to tidal inputs of SO 4 2− . However, SO 4 2− dynamics responded differently to the treatments; warming reduced SO 4 2− concentration by enhancing SO 4 2− reduction, while eCO 2 increased SO 4 2− concentration by enhancing SO 4 2− regeneration. S-DAMO rates mirrored these trends, with warming decreasing S-DAMO rates and e CO 2 stimulating them. These findings underscore the potential of climate change to alter soil AMO activities through changing SO 4 2− dynamics, highlighting the need to incorporate these processes in predictive models for more accurate representations of coastal wetland methane dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Microbial sulfate reduction and organic sulfur formation in sinking marine particles

Climate change is driving an expansion of marine oxygen-deficient zones, which may alter the global cycles of carbon, sulfur, nitrogen, and trace metals. Currently, however, we lack a full mechanistic understanding of how oxygen deficiency affects organic carbon cycling and burial. In this work, we show that cryptic microbial sulfate reduction occurs in sinking particles from the eastern tropical North Pacific oxygen-deficient zone and that some microbially produced sulfide reacts rapidly to form organic sulfur that is resistant to acid hydrolysis. Particle-hosted sulfurization could enhance carbon preservation in sediments underlying oxygen-deficient water columns and serve as a stabilizing feedback between expanding anoxic zones and atmospheric carbon dioxide. A similar mechanism may help explain more-extreme instances of organic carbon preservation associated with marine anoxia in Earth history.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Deletion Mutants, Archived Transposon Library, and Tagged Protein Constructs of the Model Sulfate-Reducing Bacterium Desulfovibrio vulgaris Hildenborough

ABSTRACT The dissimilatory sulfate-reducing deltaproteobacterium Desulfovibrio vulgaris Hildenborough (ATCC 29579) was chosen by the research collaboration ENIGMA to explore tools and protocols for bringing this anaerobe to model status. Here, we describe a collection of genetic constructs generated by ENIGMA that are available to the research community.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

The impact of temperature, chlorides and sulfate-reducing bacteria on the corrosion of steel in soil

Here, this investigation aimed to study the corrosion performance of low-carbon steel in a soil environment at different temperatures. The steel specimens in the soil were treated at three temperatures: 5, 25 and 60°C. The specimens were embedded in chloride-free soil for 21 days, and then 3.5% (by weight) sodium chloride (NaCl) was added to the soil. The specimens were then kept in the chloride-contaminated soil for 54 days. The results of electrochemical experiments showed superior corrosion performance of the specimens at 60°C, which had the lowest corrosion activity, followed by the specimens at 5 and 25°C. The slow nature of the kinetics of the corrosion reactions at 5°C compared with that at ambient temperature was the reason for this improvement at 5°C. The lower number of microorganisms, including sulfate-reducing bacteria, in the soil at 60°C compared with that at the other temperatures was attributed to the lower corrosion activity of steel in the soil at 60°C compared with the corrosion activity of steel in the soil at other temperatures.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Variable Chain Length Carboxylic Acids as Modifiers to Enhance the Antiviral Efficacy of Sodium Dodecyl Sulfate.

Non-toxic disinfectants composed of readily available commodity chemicals are needed for immediate response to the current COVID-19 pandemic. One such area is the active research field for food-grade sanitization. Combinations of levulinic acid, a five-carbon ketocarboxylic acid, and sodium dodecyl sulfate, have been frequently described for antibacterial use on food contact surfaces. Levulinic acid has been identified as a renewable feedstock but is not presently in commodity production. Other carboxylic acids, such as acetic acid, may be equally usable and food-safe. Acidic and buffered solutions were highly effective, yielding no countable surviving organisms. The high efficacy of each acid may suggest that carboxylic acid sanitizers in general have potential use against viruses.

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

Removal of High Specific Activity Fission Products from Uranyl Sulfate Waste Solutions

The Savannah River National Laboratory (SRNL) is currently providing support to SHINE Medical Technologies (SHINE) which plans to deploy a low energy, accelerator-based neutron source to fission low enriched U in a uranyl sulfate target solution for 99 Mo production. The 99 Mo is initially separated from the fission products and target solution by an extraction column. Subsequent washing of the column will generate waste solutions containing residual U and fission product activity. A small number of high specific activity fission products (e.g., 90 Sr, 137 Cs, and 144 Ce) in these streams will likely control the classification of the low level waste (LLW). If a sufficient amount of the high specific activity isotopes are separated from the SHINE waste streams and concentrated into a waste form, it would be possible to treat a majority of the wash solutions from the column operations as a lower class of LLW (Class A versus Class B or C or Class B versus Class C). The high specific activity fission product elements could then be dispositioned as a much smaller volume of waste rather than requiring the disposal of the entire waste stream at the higher waste classification. The Savannah River Site (SRS) has experience with using monosodium titanate (MST) and crystalline silicotitanate (CST) to remove Cs and Sr from high salt content waste solutions generated during the reprocessing of nuclear fuels and targets. Both of these materials have worked very well for their intended purposes at the SRS where the fission product elements are removed from highly alkaline waste. On the other hand, SHINE waste streams from the extraction column contain H 2 SO 4 which makes the solution acidic. Additionally, the SRS waste streams do not contain other fission product elements such as transition metals or lanthanides because they precipitate upon neutralization of the SRS waste and are not present in the supernate which is dispositioned as LLW following treatment. As such, there are inherent differences between SHINE and SRS waste treatment strategies. Savannah River National Laboratory was tasked with performing scoping studies to see if MST and CST would remove Sr, Cs, and Ce from an acidic mixed metal simulant solution. Batch contact experiments were performed using MST and two CST type materials. The MST material is a 15 wt % powder in 0.15 M NaOH slurry. The MST showed low adsorption for elements of interest from acidic solution. Furthermore, the powder size makes MST non-ideal for column operations. A CST IE-911 ion exchange material had high Cs adsorption, moderate Sr, and marginal Ce adsorption. Based on adsorption of all species, the ion exchange capacity was found to be 0.032 meq/mL. A bench-top column experiment to measure elemental breakthrough curves was performed using CST IE-911 where chromatographic separations of the mixed simulant were expected to occur. While most elements behaved as expected, the lanthanide series, containing Ce, broke though the column earlier than expected. The second CST material, CST R9120, displayed high adsorption for all elements in the acidic mixed simulant solutions in a batch contact study, and had a calculated loading capacity of 0.091 meq/mL. Future studies to develop a waste treatment flowsheet should focus on CST R9120 to treat SHINE waste solutions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Functional Ion Pair Receptors Targeting Cesium, Lithium, Sulfate, and Uranyl (Final Technical Report)

The major goal of this project was the synthesis and study of receptors for key ions of interest to the DOE mission, namely cesium, lithium, sulfate, hydroxide, carbon dioxide/bicarbonate, and early actinides. The work, fundamental in nature, had as its objective achieving an increased understanding of how changes in receptor design could be used to optimize binding energies, ion specificity, complex structure, extraction efficiency, and substrate release. Within this broad paradigm, particular emphasis was placed on systems that could be used to sense the cesium cation in mixed aqueous media and act as extractants for the lithium cation and, separately, the carbon dioxide/bicarbonate and hydroxide anions in the form of ion pairs likely to be encountered under conditions of putative use in the field. The development of new nitrogen-rich ligands that act as receptors for early, high-valent actinide cations was also a major point of emphasis. The first in-plane actinide complexes were synthesized using a hexa-aza porphyrin analogue. The complexes exhibited an increase in the ligand–metal bonding covalency on passing from thorium(IV) to uranium(IV) to neptunium(IV) and illustrates how the use of appropriate porphyrinoid-like ligands could be used to modulate the covalency interactions between an f-element metal center and a ligand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fission Induced Radiolysis of Uranyl Sulfate Solutions

At Argonne National Laboratory, an experimental pilot facility is being tested for the production of the medical isotope molybdenum-99 ( 99 Mo). AMORE (Argonne Molybdenum Research Experiment) is an experimental pilot facility in which a 40 MeV electron beam from the LINAC strikes a depleted uranium (DU) target. The target generates high energy neutrons, which are thermalized in an 18-liter uranyl sulfate solution of low enriched uranium (LEU). Thermalized neutrons fission the uranium-235 ( 235 U) to produce 99 Mo as well as many other fission products. The 99 Mo is recovered from the uranium solution and purified. The goal of our work is to reduce the use of highly enriched uranium (HEU) for the production of this isotope.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Pharmacokinetics and relative bioavailability study of two cefquinome sulfate intramammary infusions in cow milk

In this study, two intramammary infusions of cefquinome sulfate were investigated for pharmacokinetics and bioavailability. Twelve lactating cows for each group were administered an effective dose of 75 mg/gland for cefquinome, with milk samples collected at various time intervals. The concentrations of cefquinome in milk at different times were determined by the UPLC-MS/MS method. Analyses of noncompartmental pharmacokinetics were conducted on the concentration of cefquinome in milk. Mean pharmacokinetic parameters of group A and group B following intramammary administration were as follows: AUC last 300558.57 ± 25052.78 ng/mL and 266551.3 ± 50654.85 ng/mL, C max 51786.35 ± 11948.4 ng/mL and 59763.7 ± 8403.2 ng/mL, T 1/2 5.69 ± 0.62 h and 5.25 ± 1.62 h, MRT 7.43 ± 0.79 h and 4.8 ± 0.78 h, respectively. Pharmacokinetic experiments showed that the relative bioavailability of group B was 88.69% that of group A. From our findings, group B (3 g: 75 mg) shows a quicker drug elimination process than group A (8 g: 75 mg), which suggests that the withdrawal period for the new formulation may be shorter.

Li, Shuang↗
DOE OSTI2020

Bacteriophage-Induced Lipopolysaccharide Mutations in Escherichia coli Lead to Hypersensitivity to Food Grade Surfactant Sodium Dodecyl Sulfate

Bacteriophages (phages) are considered as one of the most promising antibiotic alternatives in combatting bacterial infectious diseases. However, one concern of employing phage application is the emergence of bacteriophage-insensitive mutants (BIMs). Here, we isolated six BIMs from E. coli B in the presence of phage T4 and characterized them using genomic and phenotypic methods. Of all six BIMs, a six-amino acid deletion in glucosyltransferase WaaG likely conferred phage resistance by deactivating the addition of T4 receptor glucose to the lipopolysaccharide (LPS). This finding was further supported by the impaired phage adsorption to BIMs and glycosyl composition analysis which quantitatively confirmed the absence of glucose in the LPS of BIMs. Since LPSs actively maintain outer membrane (OM) permeability, phage-induced truncations of LPSs destabilized the OM and sensitized BIMs to various substrates, especially to the food-grade surfactant sodium dodecyl sulfate (SDS). This hypersensitivity to SDS was exploited to design a T4–SDS combination which successfully prevented the generation of BIMs and eliminated the inoculated bacteria. Collectively, phage-driven modifications of LPSs immunized BIMs from T4 predation but increased their susceptibilities as a fitness cost. The findings of this study suggest a novel strategy to enhance the effectiveness of phage-based food safety interventions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Properties of Gaseous Deprotonated L-Cysteine S-Sulfate Anion [cysS-SO3]−: Intramolecular H-Bond Network, Electron Affinity, Chemically Active Site, and Vibrational Fingerprints

L-cysteine S-sulfate, Cys-SSO3H, and their derivatives play essential roles in biological chemistry and pharmaceutical synthesis, yet their intrinsic molecular properties have not been studied to date. In this contribution, the deprotonated anion [cysS-SO3]− was introduced in the gas phase by electrospray and characterized by size-selected, cryogenic, negative ion photoelectron spectroscopy. The electron affinity of the [cysS-SO3]• radical was determined to be 4.95 ± 0.10 eV. In combination with theoretical calculations, it was found that the most stable structure of [cysS-SO3]− (S1) is stabilized via three intramolecular hydrogen bonds (HBs); i.e., one O-H……N between the -COOH and -NH2 groups, and two N-H……O HBs between -NH2 and -SO3, in which the amino group serves as both HB acceptor and donor. In addition, a nearly iso-energetic conformer (S2) with the formation of an O-H……N-H……O-S chain-type binding motif competes with S1 in the source. The most reactive site of the molecule susceptible for electrophilic attacks is the linkage S atom. Theoretically predicted infrared spectra indicate that O-H and N-H stretching modes are the fingerprint region (2800 to 3600 cm−1) to distinguish different isomers. The obtained information lays out a foundation to better understand the transformation and structure–reactivity correlation of Cys-SSO3H in biologic settings.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Sodium Dodecyl Sulfate–Mediated Graphene Sensor for Electrochemical Detection of the Antibiotic Drug: Ciprofloxacin

The present study involves detecting and determining CIP by a new electrochemical sensor based on graphene (Gr) in the presence of sodium dodecyl sulfate (SDS) employing voltammetric techniques. Surface morphology studies of the sensing material were analyzed using a scanning electron microscope (SEM) and atomic force microscope (AFM). In the electroanalysis of CIP at the developed electrode, an enhanced anodic peak response was recorded, suggesting the electro-oxidation of CIP at the electrode surface. Furthermore, we evaluated the impact of the electrolytic solution, scan rate, accumulation time, and concentration variation on the electrochemical behavior of CIP. The possible electrode mechanism was proposed based on the acquired experimental information. A concentration variation study was performed using differential pulse voltammetry (DPV) in the lower concentration range, and the fabricated electrode achieved a detection limit of 2.9 × 10 -8 M. The proposed sensor detected CIP in pharmaceutical and biological samples. The findings displayed good recovery, with 93.8% for tablet analysis and 93.3% to 98.7% for urine analysis. The stability of a developed electrode was tested by inter- and intraday analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Heparan sulfate promotes TRAIL-induced tumor cell apoptosis

TRAIL (TNF-related apoptosis-inducing ligand) is a potent inducer of tumor cell apoptosis through TRAIL receptors. While it has been previously pursued as a potential anti-tumor therapy, the enthusiasm subsided due to unsuccessful clinical trials and the fact that many tumors are resistant to TRAIL. In this report, we identified heparan sulfate (HS) as an important regulator of TRAIL-induced apoptosis. TRAIL binds HS with high affinity (K D = 73 nM) and HS induces TRAIL to form higher-order oligomers. The HS-binding site of TRAIL is located at the N-terminus of soluble TRAIL, which includes three basic residues. Binding to cell surface HS plays an essential role in promoting the apoptotic activity of TRAIL in both breast cancer and myeloma cells, and this promoting effect can be blocked by heparin, which is commonly administered to cancer patients. We also quantified HS content in several lines of myeloma cells and found that the cell line showing the most resistance to TRAIL has the least expression of HS, which suggests that HS expression in tumor cells could play a role in regulating sensitivity towards TRAIL. We also discovered that death receptor 5 (DR5), TRAIL, and HS can form a ternary complex and that cell surface HS plays an active role in promoting TRAIL-induced cellular internalization of DR5. Combined, our study suggests that TRAIL-HS interactions could play multiple roles in regulating the apoptotic potency of TRAIL and might be an important point of consideration when designing future TRAIL-based anti-tumor therapy.

60 APPLIED LIFE SCIENCES↗