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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.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effect of Na Concentration on Cs Distribution with Crystalline Silicotitanate in Tank Waste Simulants

Crystalline silicotitanate (CST) ion exchange media is currently utilized in the tank side cesium removal (TSCR) system on the Hanford site to remove Cs-137 from the tank waste supernate. As the main dose contributor to the liquid supernate in Hanford tank waste, it is necessary to remove the Cs-137 to expedite low activity waste processing and immobilization. Ongoing batch contact experiments with CST have been done to tease out the impact of group II metals, anions, potassium, and temperature on Cs removal to better understand bounding conditions for operations as well as aid in development of a wholesome isotherm model to predict Cs behavior in the tank waste. This paper discusses the impact of Na concentration on Cs exchange and provides insight into the challenges associated with activity coefficient estimations for modeling Cs distribution in tank waste matrices.

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

Ultrafast Charge Transfer Dynamics at the Origin of Photoconductivity in Doped Organic Solids

In spite of their growing importance for optoelectronic devices, the fundamental properties and photophysics of molecularly doped organic solids remain poorly understood. Such doping typically leads to a small fraction of free conductive charges, with most electronic carriers remaining Coulombically bound to the ionized dopant. Recently, we have reported photocurrent for devices containing vacuum-deposited TAPC (1,1-bis(4-bis(4- methylphenyl)aminophenyl)cyclohexane) doped with MoO 3 , showing that photoexcitation of charged TAPC molecules increases the concentration of free holes that contribute to conduction. Here, we elucidate the excited-state dynamics of such doped TAPC films to unravel the key mechanisms responsible for this effect. We demonstrate that excitation of different electronic transitions in charged and neutral TAPC molecules allows bound holes to overcome the Coulombic attraction to their MoO 3 counterions, resulting in an enhanced yield of long-lived free carriers. This is caused by ultrafast back-and-forth shuffling of charges and excitation energy between adjacent cations and neutral molecules, competing with relatively slow nonradiative decay from higher excited states of TAPC •+ . The light-induced generation of conductive carriers requires the coexistence of cationic and neutral TAPC, a favorable energy level alignment, and intermolecular interactions in the solid state.

36 MATERIALS SCIENCE↗
DOE OSTI2023

SPRUCE Climate Warming and Elevated CO2 Rapidly Alter Peatland Soil Carbon Sources and Stability: Supporting Data

This data set reports a suite of complementary biogeochemical analyses of peat samples from the SPRUCE (Spruce and Peatland Responses Under Changing Environments) experiment. Results were collected using quantitative molecular analysis of bulk soil carbon to assess the stability of soil organic carbon following whole-ecosystem warming and exposure to elevated carbon dioxide concentrations (eCO2). Targeted soil organic carbon components include solvent-extractable compounds (alkanoic acids, alkanols, alkanes, steroids, and terpenoids), ester-bound hydrolysable biopolymers (cutin and suberin markers), lignin phenols, and pyrogenic carbon. Bulk peat samples were analysed by Soxhlet extraction and solid phase separation for solvent-extractable compounds, alkaline hydrolysis to extract hydrolysable biopolymers, copper (II) oxide oxidation to extract lignin phenols and benzene polycarboxylic acids (BPCAs) as an approximation of pyrogenic carbon. Samples were analysed by gas chromatography (GC) equipped with a flame ionization detector (GC-FID) and compound identification was performed on GC coupled to mass selective detector (MS) for solvent-extractable compounds, ester-bound hydrolysable biopolymers and lignin phenols, and high-performance liquid chromatograph (HPLC) for pyrogenic carbon. Results are presented in Ofiti et al. (accepted). The experimental work was conducted on samples collected in August 2018 at the SPRUCE climate manipulation experiment in northern Minnesota, 40 km north of Grand Rapids, in the USDA Forest Service Marcell Experimental Forest (MEF). Samples were collected and later analysed in a 10 cm increments over 0 to 50 cm depth and 25 cm intervals from 50 to 75 cm. Samples were analyzed for lignin phenols over 0 to 30 cm depth. This data set contains one file in comma separate (*.csv) format. This dataset contains data used to produce: Ofiti, N.O.E., Schmidt, M.W.I., Abiven, S., Hanson, P.J., Iversen, C.M., Wilson, R.M., Kostka, J.E., Wiesenberg, G.L.B., Malhotra, A. 2023. Climate warming and elevated CO2 rapidly alter peatland soil carbon sources and stability. Nat Commun 14, 7533. https://doi.org/10.1038/s41467-023-43410-z.

SPRUCE experiment, Marcell Experimental Forest, so↗
DOE OSTI2025

Unusual Electrochemical Activity of Thin SiO 2 Layers Leads to Instability of Molecular Attachment in Hybrid Photoelectrodes

Hybrid photoelectrodes, comprised of a light-absorbing semiconductor and a surface-integrated molecular catalyst, are attractive for applications in artificial photosynthesis, since they combine the advantages of broadband semiconductor light absorption with the selectivity of molecular catalysis. A widely used class of hybrid photoelectrodes is based on Si substrates passivated by a thin (<3 nm) layer of silicon oxide, which is commonly prepared by controlled chemical or thermal oxidation, resulting in chemical oxide (ChO) or thermal oxide (ThO) layers, respectively. However, the electrochemical stability of these oxide layers, and the chemical stability of the semiconductor-molecule assembly in hybrid photoelectrodes, are not well understood, with evidence that covalently-bound molecules detach from the oxide surface upon application of cathodic bias. We have examined the intrinsic electrochemical reactivity of silicon oxide layers and how it affects the attachment of molecular monolayers. We determined that the surface of Si|ThO is primarily terminated with hydrophobic siloxane moieties, whereas that of Si|ChO contains a higher concentration of hydrophilic silanol groups. Initial high current densities for Si|ChO under applied bias up to -2 V vs. Ag/AgCl, decrease during repeated cyclic voltammetry scans, due to the consumption of surface-bound water. This is manifested by a reversible wave around -0.5 V in CH 3 CN solution, and a similar pH-dependent wave in water, revealing the pK a of the silanol groups to be ~4. Here, our combined observations support the electrochemically-induced dehydration of the SiO 2 surface, which converts silanol groups to siloxanes and proceeds through an H-atom intermediate that is most likely stabilized by pentavalent Si. We propose that similar reactivity is responsible for the electrochemical loss of alkylsiloxane-attached molecules under cathodic bias, which has important implications for the choice of catalyst attachment strategy in hybrid photoelectrodes.

14 SOLAR ENERGY↗
DOE OSTI2024

Oxygen Limit for Flammability of a Gas Mixture of Helium – Hydrogen – Oxygen in the U.S. Department of Energy Standard Canister

The radiolytic breakdown of residual free, physisorbed, and chemisorbed waters is anticipated in the sealed dry storage of spent nuclear fuel (SNF), releasing H 2 gas into the initial cover gas of helium. For aluminum-clad SNF (ASNF) in particular, the expected total hydrogen in the canister is enough to dominate the cover gas mixture if fully released, and based on experimental rates of H 2 generation, H 2 percentages exceeding the lower flammability limit appear likely. However, no evidence of radiolytic generation of O 2 has been observed to date, so the potential for flammability is averted due to the lack O 2 . Lack of oxygen has been credited for avoiding flammability in some existing storage and transportation approaches for SNF and other waste. This report reviews literature on flammability limits with a focus on the limiting oxygen concentration to provide technical underpinnings to refine a flammability criterion for gas mixtures of helium, hydrogen, and oxygen where the oxygen is expected to be the limiting species. While there is general consensus on H 2 flammability limits at standard temperature and pressure, the decay heat and gas generation within ASNF sealed dry storage canisters could push them to elevated temperatures and pressures, so the goal is to identify an oxygen threshold that will bound the behavior over the temperature and pressure range of the U.S. Department of Energy (DOE) Standard Canister. The information reviewed in this document supports the criterion that the oxygen concentration in a He-H 2 -O 2 mixture should be less than 1.5% to avoid flammability at temperatures and pressures relevant to sealed dry storage of ASNF in the DOE Standard Canister, i.e., up to 343°C (650°F) and 500 psig, respectively. Note that while data covering the full range of temperature at atmospheric pressure and nearly the full range of pressure at room temperature were available, data for the combined effects was available only at moderate temperatures and pressures; the recommended 1.5% O 2 threshold is based on the breadth of available data reported here and apparent trends therein.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Observation of substrate diffusion and ligand binding in enzyme crystals using high-repetition-rate mix-and-inject serial crystallography

Here, we illustrate what happens inside the catalytic cleft of an enzyme when substrate or ligand binds on single-millisecond timescales. The initial phase of the enzymatic cycle is observed with near-atomic resolution using the most advanced X-ray source currently available: the European XFEL (EuXFEL). The high repetition rate of the EuXFEL combined with our mix-and-inject technology enables the initial phase of ceftriaxone binding to the Mycobacterium tuberculosis β-lactamase to be followed using time-resolved crystallography in real time. It is shown how a diffusion coefficient in enzyme crystals can be derived directly from the X-ray data, enabling the determination of ligand and enzyme–ligand concentrations at any position in the crystal volume as a function of time. In addition, the structure of the irreversible inhibitor sulbactam bound to the enzyme at a 66 ms time delay after mixing is described. This demonstrates that the EuXFEL can be used as an important tool for biomedically relevant research.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Heterosynaptic plasticity in biomembrane memristors controlled by pH

Abstract In biology, heterosynaptic plasticity maintains homeostasis in synaptic inputs during associative learning and memory, and initiates long-term changes in synaptic strengths that nonspecifically modulate different synapse types. In bioinspired neuromorphic circuits, heterosynaptic plasticity may be used to extend the functionality of two-terminal, biomimetic memristors. In this article, we explore how changes in the pH of droplet interface bilayer aqueous solutions modulate the memristive responses of a lipid bilayer membrane in the pH range 4.97–7.40. Surprisingly, we did not find conclusive evidence for pH-dependent shifts in the voltage thresholds ( V* ) needed for alamethicin ion channel formation in the membrane. However, we did observe a clear modulation in the dynamics of pore formation with pH in time-dependent, pulsed voltage experiments. Moreover, at the same voltage, lowering the pH resulted in higher steady-state currents because of increased numbers of conductive peptide ion channels in the membrane. This was due to increased partitioning of alamethicin monomers into the membrane at pH 4.97, which is below the pKa (~5.3–5.7) of carboxylate groups on the glutamate residues of the peptide, making the monomers more hydrophobic. Neutralization of the negative charges on these residues, under acidic conditions, increased the concentration of peptide monomers in the membrane, shifting the equilibrium concentrations of peptide aggregate assemblies in the membrane to favor greater numbers of larger, increasingly more conductive pores. It also increased the relaxation time constants for pore formation and decay, and enhanced short-term facilitation and depression of the switching characteristics of the device. Modulating these thresholds globally and independently of alamethicin concentration and applied voltage will enable the assembly of neuromorphic computational circuitry with enhanced functionality. Impact statement We describe how to use pH as a modulatory “interneuron” that changes the voltage-dependent memristance of alamethicin ion channels in lipid bilayers by changing the structure and dynamical properties of the bilayer. Having the ability to independently control the threshold levels for pore conduction from voltage or ion channel concentration enables additional levels of programmability in a neuromorphic system. In this article, we note that barriers to conduction from membrane-bound ion channels can be lowered by reducing solution pH, resulting in higher currents, and enhanced short-term learning behavior in the form of paired-pulse facilitation. Tuning threshold values with environmental variables, such as pH, provide additional training and learning algorithms that can be used to elicit complex functionality within spiking neural networks. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling the impact of extreme weather events and future climate on the radiologically contaminated sites of Enewetak Atoll

Enewetak Atoll underwent 43 historical nuclear tests from 1948 to 1958, including the first hydrogen bomb test, resulting in a substantial nuclear material fallout contaminating the Atoll and the lagoon waters. The radionuclide fallout material deposited in lagoon sediments and land soil will remain for decades to come. With intensifying climate and extreme weather events, the possibility of redistribution of deposited radionuclide material has become a great concern. This study uses a numerical modeling approach to estimate the potential elevated radionuclide concentrations that can be distributed during storm events under current and future climates. We simulated three historical storm scenarios that are most likely to impact Atoll’s environment and remobilize the radionuclide-bound sediments. WRF-ARW was used to reconstruct these storm scenarios under current year (2015) and future year (2090) climates. Storm-induced ocean hydrodynamics conditions were generated using FVCOM. FVCOM-ICM was externally coupled to simulate the fate and transport of radionuclides. Given that the 239 Pu is the largest inventory of the lagoon and Atoll islands, the model results show the highest average 239 Pu concentration that an island may be exposed to is 3.25E-4 Bq/m 3 (becquerel per cubic meters), which is an increase of 84 times the average baseline/existing 239 Pu concentration without the storm conditions. The overall increase in 239 Pu average over all the islands of Atoll is about 20 folds relative to the baseline concentration. Despite the high relative increase ratios, the significantly low activity concentrations may not pose an immediate exposure risk. However, due to the limitations of the study and uncertainties/biases in the historical data used, further research supported by field surveys to better characterize the current contamination level may be needed to make more accurate predictions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Improving Conversion of Captured CO 2 on Mixed-Oxide Dual-Function Materials by Low-Concentration Metal Promotion

Reactive carbon capture (RCC) is a promising nascent approach to harness the untapped resource of waste CO 2 to produce fuels and platform chemicals. However, process economics relies on the design of dual-function materials (DFMs) that exhibit maximal conversion of captured CO 2 and high selectivity toward valuable carbon products (e.g., CO). Herein, we report the use of low-concentration (ca. 0.5 wt %) metal promotors (Pt and Au) to improve the conversion of captured CO 2 on a Zn-Al mixed-oxide DFM by >30%, while also more than doubling per-cycle CO yield due to enhanced retention of captured CO 2 and H 2 activation. In situ DRIFTS of bound CO 2 on the DFMs showed distinctions in surface carbonate formation for the Pt- and Au-modified materials that were correlated with product evolution during the reactive desorption step of RCC. Particularly, Pt afforded superior H 2 activation but formed irreversibly-bound bicarbonates, compromising overall productivity, while the Na/Au/ZA DFM predominantly adsorbed CO 2 on Na sites, resulting in polydentate carbonates that are retained until higher temperatures before conversion to CO. In conclusion, these results indicate that adding a low concentration of oxidation-resistant noble metals, especially Au, is an effective strategy for improving key performance metrics of Zn-Al mixed-oxide DFMs to further advance the development of scalable RCC technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Metal-Tuned Ligand Reactivity Enables CX 2 (X = O, S) Homocoupling with Spectator Cu Centers

Ligand non-innocence is ubiquitous in catalysis with ligands in synthetic complexes contributing as electron reservoirs or co-sites for substrate activation. The latter chemical non-innocence is manifested in H + storage or relay at sites beyond the metal primary coordination sphere. Reaction of a competent CO 2 -to-oxalate reduction catalyst, namely, [K(THF) 3 ](Cu 3 SL), where L 3– is a tris(β-diketiminate) cyclophane, with CS 2 affords tetrathiooxalate at long reaction times or at high CS 2 concentrations, where otherwise an equilibrium is established between the starting species and a complex–CS 2 adduct in which the CS 2 is bound to the C atom on the ligand backbone. X-ray diffraction analysis of this adduct reveals no apparent metal participation, suggesting an entirely ligand-based reaction controlled by the charge state of the cluster. Here, thermodynamic parameters for the formation of the aforementioned Cligand–CS 2 bond were experimentally determined, and trends with cation Lewis acidity were studied, where more acidic cations shift the equilibrium toward the adduct. Relevance of such an adduct in the reduction of CO 2 to oxalate by this complex is supported by DFT studies, similar effects of countercation Lewis acidity on product formation, and the homocoupled heterocumulene product speciation as determined by isotopic labeling studies. Taken together, this system extends chemical non-innocence beyond H + to effect catalytic transformations involving C–C bond formation and represents the rarest example of metal–ligand cooperativity, that is, spectator metal ion(s) and the ligand as the reaction center.

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

Floating dark matter in celestial bodies

Dark matter (DM) can be captured in celestial bodies after scattering and losing sufficient energy to become gravitationally bound. We derive a general framework that describes the current DM distribution inside celestial objects, which self-consistently includes the effects of concentration diffusion, thermal diffusion, gravity, and capture accumulation. For DM with sufficient interactions, we show that a significant DM population can thermalize and sit towards the celestial-body surface. This surface-enhanced DM distribution allows for new phenomenology for DM searches in a wide range of celestial bodies, including the Sun, Earth, Jupiter, Brown Dwarfs, and Exoplanets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The ICF syndrome protein CDCA7 harbors a unique DNA binding domain that recognizes a CpG dyad in the context of a non-B DNA

CDCA7, encoding a protein with a carboxyl-terminal cysteine-rich domain (CRD), is mutated in immunodeficiency, centromeric instability, and facial anomalies (ICF) syndrome, a disease related to hypomethylation of juxtacentromeric satellite DNA. How CDCA7 directs DNA methylation to juxtacentromeric regions is unknown. Here, we show that the CDCA7 CRD adopts a unique zinc-binding structure that recognizes a CpG dyad in a non-B DNA formed by two sequence motifs. CDCA7, but not ICF mutants, preferentially binds the non-B DNA with strand-specific CpG hemi-methylation. The unmethylated sequence motif is highly enriched at centromeres of human chromosomes, whereas the methylated motif is distributed throughout the genome. At S phase, CDCA7, but not ICF mutants, is concentrated in constitutive heterochromatin foci, and the formation of such foci can be inhibited by exogenous hemi-methylated non-B DNA bound by the CRD. Binding of the non-B DNA formed in juxtacentromeric regions during DNA replication provides a mechanism by which CDCA7 controls the specificity of DNA methylation.

Science & Technology - Other Topics↗
DOE OSTI2022

Assessing high fidelity multi-component models to facilitate safeguards at Gas Centrifuge Enrichment Plants

We report that the International Atomic Energy Agency (IAEA) inspectors routinely carry out environmental sampling (ES) as a verification method. Collection of environmental swipe samples at various locations in Gas Centrifuge Enrichment Facilities (GCEPs) is an important process in detecting misuse of a declared facility and possibly the existence of undeclared nuclear material. These samples are measured for isotopic composition in uranium containing particles by Thermal Ionization Mass Spectrometry (TIMS) or Inductively Coupled Plasma Mass Spectrometry (ICP-MS). Even though ES is highly effective in detecting the absolute value of enrichments and their deviations from the declared values, it cannot explain the cause of those changes. Several potential explanations can serve as possibilities for particles detected above or other than the declared enrichment. These include normal and non-malicious events such as the design of the enrichment cascades, unintentional failures of the machines, or overshoot during startup of a cascade. It can also be the result of deliberate misuse by the facility operators. The primary objective of this work is to understand how these factors affect the enrichments produced by a cascade and quantify anticipated multi-isotopic concentrations for each case. The following methodology is employed to determine signatures at a particular facility. 1) Utilize a new two-dimensional multi-component diffusion code to obtain centrifuge performance data and use that information to design and perform cascade analysis. Compare and contrast the results with previous 1-D radially averaged solutions from the Pancake code. 2) Design a GCEP cascade with the production goal of 19.75% 235 U for each set of machine data above. Investigate two cascade scenarios that include enrichment of natural uranium (NU) feed to 19.75% 235U in a single cascade compared to a two-step process of NU to 5% and then 5% to 19.75%. 3) Simulate the intentional vs. unintentional off-normal scenarios in the cascades to assess the differences in isotopic concentrations. A non-ideal squared-off cascade model developed at the University of Virginia is used to calculate flow rates and isotopic concentrations of the process gas. The analysis is performed using the Rome machine model operated at 600 m/s rotor speed. The upper and lower bounds of normal and abnormal enrichments in a typical facility are used in conjunction with ES results to understand the root causes of such observations.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2024

In-Situ Species Concentration Measurements In Ammonia-Mix Flames Using Ftir Spectroscopy

Hydrogen and ammonia represent two carbon-free fuel sources that could be used in place of current fossil energy sources in combustion systems. To develop optimized ammonia combustion systems, validated modeling tools are needed. In the open literature, it has been shown that the complex chemistry associated with fuel-bound nitrogen contained in ammonia differs greatly from natural gas or hydrogen combustion. As a result, several new chemical kinetic mechanisms have been developed. Many of these mechanisms have been validated experimentally, however this has primarily focused on bulk parameters such as laminar flame speed and ignition delay time. Critically, high quality measurements of species concentrations are needed under controlled conditions which are easily represented by simple models. In this paper, direct, in-situ measurements of species concentrations and gas temperature are performed in a laminar flat-flame burner. This arrangement enables comparison with 1D model predictions, better isolating chemical kinetics from the fluid dynamics. Quantitative species concentrations are determined by absorption spectroscopy using an FTIR spectrometer. Fuel compositions representative of cracked ammonia (NH 3 /H 2 ) and ammonia-natural gas (NH 3 /CH 4 ) are considered for rich and lean equivalence ratios. A major focus of the paper is on the selection of spectral features for nitric oxide and ammonia and correcting for large amounts of baseline H 2 O absorption.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In-Situ Species Concentration Measurements in Ammonia-Mix Flames Using FTIR Spectroscopy

Hydrogen and ammonia represent two carbon-free fuel sources that could be used in place of current fossil energy sources in combustion systems. To develop optimized ammonia combustion systems, validated modeling tools are needed. In the open literature, it has been shown that the complex chemistry associated with fuel-bound nitrogen contained in ammonia differs greatly from natural gas or hydrogen combustion. As a result, several new chemical kinetic mechanisms have been developed. Many of these mechanisms have been validated experimentally, however this has primarily focused on bulk parameters such as laminar flame speed and ignition delay time. Critically, high quality measurements of species concentrations are needed under controlled conditions which are easily represented by simple models. In this paper, direct, in-situ measurements of species concentrations and gas temperature are performed in a laminar flat-flame burner. This arrangement enables comparison with 1D model predictions, better isolating chemical kinetics from the fluid dynamics. Quantitative species concentrations are determined by absorption spectroscopy using an FTIR spectrometer. Fuel compositions representative of cracked ammonia (NH3/H2) and ammonia-natural gas (NH3/CH4) are considered for rich and lean equivalence ratios. A major focus of the paper is on the selection of spectral features for nitric oxide and ammonia and correcting for large amounts of baseline H2O absorption.

Bedick, Clinton↗
DOE OSTI2024

Understanding the ignition process and flame structure of conventional and oxygenated fuels under engine relevant conditions – An optical study

Renewably generated synthetic fuels such as poly-oxymethylene ethers (OME) have a significant potential to effectively break the soot-NOX trade-off in compression ignition engines by using exhaust gas recirculation (EGR) to maintain low nitrogen oxide (NOX) emissions while maintaining good efficiency and simultaneously contributing to circular carbon economy. However, owing to the fundamental differences in properties of OME when compared to fossil-based diesel fuels, it is critical to fully understand its ignition and combustion phenomenology to take advantage of this fuel to its utmost potential. In this context, this work outlines the results of a systematic experimental study performed in a heavy-duty, single-cylinder, optical engine probing the spatial and temporal progression of fuel decomposition and ignition behavior of OME when compared to n-dodecane, a diesel-fuel surrogate. Thermodynamic analysis and optical diagnostics techniques including simultaneous HCHO-PLIF and OH-PLIF complemented by high-speed OH* chemiluminescence were employed along with parametric sweeps of intake temperature and EGR dilution rates. OME does not exhibit any observable low temperature heat release irrespective of the ambient oxygen concentration. Differences in the observed diffusive flame structure such as longer flame lift-off length, less pronounced combustion recession, faster premixed burn at ignition (“volumetric” ignition), non-sooting behavior suggest that the inherent presence of fuel-bound oxygen in OME can skew the air-fuel ratio (AFR) distribution within the jet thereby reducing the reliance of combustion on mixing and air entrainment. This leads to rapid late-cycle oxidation leading to shorter combustion duration and favorable combustion phasing. Results also suggest that OME exhibits relatively weak negative temperature coefficient (NTC) behavior, however, the OME fuel-decomposition kinetic-pathways produce significant concentration of HCHO, which might be erroneously interpreted as a product of cool-flames.

Air-fuel ratio↗
DOE OSTI2022

A step-wise ion hydration model of aqueous electrolyte solution: The 2:2, 2:1 and 1:2 punches

In prior work we showed that the current step-wise hydration framework shows promise for modeling the concentration-activity relationship in aqueous solutions of ions representing 1:1 electrolytes, alcohols, and sugars, and accurately predicting the partitioning of the water between the bound (hydrated) pool and an unbound (free) pool. Here, in the current work, we continue developing this framework by applying it to ions representing 2:2, 2:1 and 1:2 electrolyte in aqueous solutions. Properly treating ion hydration as an ideal solution along with employing mean spherical approximation of the long-range electrostatic interactions yields an accurate model for most electrolytes considered. This simple model of aqueous solutions is robust for electrolytes and organic solutes.

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

Photoluminescence of CdTe and CdZnTe compounds doped with 2% selenium

The addition of 2 % of selenium in CdTe and CdZnTe (CZT) exhibited an additional acceptor-bound exciton in photoluminescence (PL). From the PL and inductively coupled plasma mass spectrometer (ICP/MS) analyses, the additional acceptor-bound exciton emission is associated with a Cu impurity in the relatively low-purity (5N) precursor CdSe starting material. Additionally, thermal quenching of the acceptor/donor bound exciton emissions do not require a shift to any higher excited states or to the free exciton state. ICP/MS analysis also showed a higher concentration of Sn in CdZnTeSe (CZTS) compared to CdTe and CZT which is known to form a deep level trap at around E C – 0.83 eV. The trapping and de-trapping times indicate that the Sn-related deep trap acts as an electron trapping center. The relatively low electron mobility-lifetime product of CZTS might be correlated with the concentration of Sn in the impure CdSe material. Pulse height spectra using an Eu-152 gamma-ray source was taken for a 2-mm-thick planar CZTS detector. The spectra clearly showed all the expected gamma peaks with energy lower than 344.3 keV.

47 OTHER INSTRUMENTATION↗