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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Chromospheric, transition layer and coronal emission of metal deficient stars

It is shown that while MgII k line emission decreases for metal deficient stars, the Ly alpha emission increases. The sum of chromospheric hydrogen and metallic emission appears to be independent of metal abundances. The total chromospheric energy loss is estimated to be 0.0004 F sub bol. The chromospheric energy input does not seem to decrease for increasing age. The transition layer emission is reduced for metal deficient stars, but it is not known whether the reduction is larger than can be explained by curve of growth effects only. Coronal X-ray emission was measured for 4 metal deficient stars. Within a 12 limit it could still be consistent with the emission of solar abundance stars.

Boehm-Vitense, E.↗
NASA NTRS1994

Atmospheric pressure loading parameters from very long baseline interferometry observations

Atmospheric mass loading produces a primarily vertical displacement of the Earth's crust. This displacement is correlated with surface pressure and is large enough to be detected by very long baseline interferometry (VLBI) measurements. Using the measured surface pressure at VLBI stations, we have estimated the atmospheric loading term for each station location directly from VLBI data acquired from 1979 to 1992. Our estimates of the vertical sensitivity to change in pressure range from 0 to -0.6 mm/mbar depending on the station. These estimates agree with inverted barometer model calculations (Manabe et al., 1991; vanDam and Herring, 1994) of the vertical displacement sensitivity computed by convolving actual pressure distributions with loading Green's functions. The pressure sensitivity tends to be smaller for stations near the coast, which is consistent with the inverted barometer hypothesis. Applying this estimated pressure loading correction in standard VLBI geodetic analysis improves the repeatability of estimated lengths of 25 out of 37 baselines that were measured at least 50 times. In a root-sum-square (rss) sense, the improvement generally increases with baseline length at a rate of about 0.3 to 0.6 ppb depending on whether the baseline stations are close to the coast. For the 5998-km baseline from Westford, Massachusetts, to Wettzell, Germany, the rss improvement is about 3.6 mm out of 11.0 mm. The average rss reduction of the vertical scatter for inland stations ranges from 2.7 to 5.4 mm.

Macmillan, D. S.↗
DOE OSTI2014

Modified magnetism within the coherence volume of superconducting FeSeTe

Neutron Scattering is used to probe magnetic interactions as superconductivity develops in opti- mally doped Fe_(1+ )Se_xTe_(1 x). Applying the first moment sum-rule to comprehensive neutron scatter- ing data, we extract the change in magnetic exchange energy [J_(R-R ) S_R S_R ] in the superconducting state referenced to the normal state. Oscillatory changes are observed for Fe-Fe displacements | R| < , where = 1.3(1) nm is the superconducting coherence length. Dominated by a large reduction in the second nearest neighbor exchange energy (-1.2(2) meV/Fe), the overall reduction in magnetic interaction energy is Hmag = 0.31(9) meV/Fe. Comparison to the superconducting condensation energy E_sc = 0.013(1) meV/Fe, which we extract from specific heat data, suggests the modified magnetism we probe drives superconductivity in Fe_(1+ )Se_xTe_(1 x)

Leiner, Jonathan C↗
DOE OSTI2015

Fuel assembly design for APR1400 with low CBC

APR 1400 is a PWR (Pressurized Water Reactor) with rated power of 3983 MWth and 241 assemblies. Recently, demand for extremely longer cycle up to 24 months is increasing with challenge of higher critical boron concentration (CBC). In this paper, assembly design method of selecting Gd-rods is introduced to reduce CBC. The purpose of the method is to lower the critical boron concentration of the preliminary core loading pattern (PLP), and consequently to achieve more negative or less positive moderator temperature coefficient (MTC). In this method, both the ratio of the number of low-Gd rod to the number of high-Gd rod (r) and assembly average Gd wt% (w) are the decision variables. The target function is the amount of soluble boron concentration reduction, which can be converted to Δk{sub TARGET}. A set of new designed fuel assembly satisfies an objective function, min [f=∑{sub i}(Δk{sub FA}−Δk{sub i})], and enables a final loading pattern to reach a target CBC. The constraints required to determine a set of Δk are physically realizable pair, (r,w), and the sum of Δk of new designed assemblies as close to Δk{sub TARGET} as possible. New Gd-bearing assemblies selected based on valid pairs of (r,w) are replaced with existing assemblies in a PLP. This design methodology is applied to Shin-Kori Unit 3 Cycle 1 used as a reference model. CASMO-3/MASTER code is used for depletion calculation. CASMO-3/MASTER calculations with new designed assemblies produce lower CBC than the expected CBC, proving that the proposed method works successful.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

Quantify Plasma Response to Non-Axisymmetric (3D) Magnetic Fields in Tokamaks, Final Report for FES (Fusion Energy Sciences) FY2014 Joint Research Target

The goal of the 2014 Joint Research Target (JRT) has been to conduct experiments and analysis to investigate and quantify the response of tokamak plasmas to non-axisymmetric (3D) magnetic fields. Although tokamaks are conceptually axisymmetric devices, small asymmetries often result from inaccuracies in the manufacture and assembly of the magnet coils, or from nearby magnetized objects. In addition, non-axisymmetric fields may be deliberately applied for various purposes. Even at small amplitudes of order 10 -4 of the main axisymmetric field, such “3D” fields can have profound impacts on the plasma performance. The effects are often detrimental (reduction of stabilizing plasma rotation, degradation of energy confinement, localized heat flux to the divertor, or excitation of instabilities) but may in some case be beneficial (maintenance of rotation, or suppression of instabilities). In general, the magnetic response of the plasma alters the 3D field, so that the magnetic field configuration within the plasma is not simply the sum of the external 3D field and the original axisymmetric field. Typically the plasma response consists of a mixture of local screening of the external field by currents induced at resonant surfaces in the plasma, and amplification of the external field by stable kink modes. Thus, validated magnetohydrodynamic (MHD) models of the plasma response to 3D fields are crucial to the interpretation of existing experiments and the prediction of plasma performance in future devices. The non-axisymmetric coil sets available at each facility allow well-controlled studies of the response to external 3D fields. The work performed in support of the 2014 Joint Research Target has included joint modeling and analysis of existing experimental data, and collaboration on new experiments designed to address the goals of the JRT. A major focus of the work was validation of numerical models through quantitative comparison to experimental data, in order to gain confidence in their ability to predict the performance of ITER and other burning plasmas. An important element of this effort was also to verify experimentally the limits of validity of the models. The rest of this overview will summarize the key results of the work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Trace elements, oxidative status and antioxidant capacity as biomarkers in very low birth weight infants

Reference data on trace elements, oxidative status and antioxidants in very low birth weight infants (VLBW) are limited and need to be updated for use in clinical settings. Serum and urine of 30 VLBW infants (mean weight, 1167 g) at mean age of 23.8 (t0) and 37.8 (t1) days were analyzed. Cadmium (Cd), copper (Cu), iron (Fe), mercury (Hg), manganese (Mn), selenium (Se) and zinc (Zn), nitrate/nitrite (NOx), catalase (CAT), CuZnFeMn-superoxide dismutases (CuZnFeMn-SODs), total antioxidant capacity (SAC: sum of thiols, proteins, bilirubin, uric acid, β-beta-carotene, ascorbic acid, vitamin E) and total oxidative status (SOS: sum of lipo- and hydroperoxides) were determined. A higher urinary excretion of Cu and Zn was observed at t0 than at t1; while an increase in urine Cd was found at t1 respect to t0. A deficiency in serum levels of Cu and Zn was also found. A lower CAT activity, a higher total oxidants level (SOS) and a reduction of total antioxidant barriers (SAC) were observed in some infants. No Fe and Mn deficiency or Hg overload was found; also CuZnFeMn-SODs and NOx levels did not change. The findings showed that losses of trace elements and incomplete mineral body stores were more pronounced in the earlier life stage (at 23.8th day) than later on; moreover, antioxidant defenses were poor and lipo- and hydroperoxides were higher still at 5 weeks of infants’ life. - Highlights: • Trace elements, oxidants, antioxidants in very low birth weight infants are assessed. • Serum deficiency and urinary loss of Cu and Zn are observed soon after birth. • Oxidative stress and poor antioxidant capacity are found in the first weeks of life.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Tuning the extent of porosity and composition of N-doped carbon materials by NaNO3 and its effect on electrochemical activity

Highlights: • One-pot method using cheap NaNO{sub 3} as etching agent was developed to tune the porous structure. • NaNO{sub 3} was added into NaCl/ZnCl{sub 2} (NaCl 80 mol%) to form ionothermal salts. • The resultant carbon possesses a 3D hierarchical structure, with more mesopores ratio than micropores. • When NaNO{sub 3} amount is 5% in the salt mixture, the optimal ORR activity was obtained. - Abstract: A facile one-pot method using NaNO{sub 3} as etching agent in a molten salt medium is developed to tune the porous structure and composition of N-doped carbon materials derived from biomass at high temperatures. SEM and TEM analyses reveal that by increasing the amount of NaNO{sub 3}, the structures of the obtained carbons become more open and graphene-like layers are formed. N{sub 2} adsorption/desorption isotherms show that the hierarchical porous structure could be efficiently tuned by adjusting the amount of NaNO{sub 3} in the salt mixture. It is observed that the specific surface area of the as-prepared N-doped carbon using NaNO{sub 3} can reach 1430.1 m{sup 2} g{sup −1}, a much higher value than that of the sample prepared in the absence of NaNO{sub 3}. The micropore ratio decreases with increased amount of NaNO{sub 3}, from 49.42% to 9.98%. Whilst the surface composition of the obtained carbon materials is affected by NaNO{sub 3}. The N content increases and O decreases respectively, by increasing the amount of NaNO{sub 3}. Analysis on the N 1s high resolution reveals that the sum of pyridinic-N and graphitic-N increased, whereas the sum of pyridinic-N oxide and NO{sub x} decreases from NC-0 to NC-0.75. It is also found that the changes of the porous structure and the oxygen-containing groups from NC-0 to NC-0.75 led to changes in hydrophilicity. When the as-prepared carbon materials are used as catalysts for the oxygen reduction reaction, high catalytic activity values are obtained, sample NC-0.5 shows the best performance due to the porous structure and doping effect of N atoms. More importantly, it is concluded that producing N-doped carbon materials from soybean dregs in molten salt medium using NaNO{sub 3} as etching agent could provide a promising approach for the synthesis of opened N-doped carbons of controlled porous structures and large specific surface areas based on biomass precursors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Oxygen–Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox

To clarify what controls species oxidation selectivity in seawater electrolysis, density functional theory (DFT) is used to identify chemisorption enthalpy trends and scaling relations for the simplest relevant adsorbates (O, Cl, and H) on relevant surfaces of 3d transition metals, as well as Pd and Pt, in face-centered-cubic and, if different, their ground-state crystal structures. Approximations are tested for electron exchange-correlation (XC) and van der Waals interactions to assess their ability to reproduce experimental adsorption enthalpies of H and O on Pt(111). The vdW-uncorrected generalized gradient approximation to XC of Perdew, Burke, and Ernzerhof (PBE) agrees most closely with experiments. Using DFT-PBE thereafter, it is determined that the O chemisorption enthalpy on this wide range of transition-metal surfaces is proportional to the sum of first and second atomic ionization energies, akin to a Born–Haber cycle for a redox reaction, indicating that metal redox activity controls O chemisorption strength. Then it is shown that the O and Cl chemisorption enthalpies are strongly correlated, suggesting that the transition metals considered will oxidize unselectively water and Cl – . This strong correlation appears also for crystal reduction potentials of binary oxides and chlorides, indicating a fundamental challenge for future seawater electrode materials design.

08 HYDROGEN↗
DOE OSTI2015

Influence of radiation dose and reconstruction algorithm in MDCT assessment of airway wall thickness: A phantom study

Purpose: Wall thickness (WT) is an airway feature of great interest for the assessment of morphological changes in the lung parenchyma. Multidetector computed tomography (MDCT) has recently been used to evaluate airway WT, but the potential risk of radiation-induced carcinogenesis—particularly in younger patients—might limit a wider use of this imaging method in clinical practice. The recent commercial implementation of the statistical model-based iterative reconstruction (MBIR) algorithm, instead of the conventional filtered back projection (FBP) algorithm, has enabled considerable radiation dose reduction in many other clinical applications of MDCT. The purpose of this work was to study the impact of radiation dose and MBIR in the MDCT assessment of airway WT. Methods: An airway phantom was scanned using a clinical MDCT system (Discovery CT750 HD, GE Healthcare) at 4 kV levels and 5 mAs levels. Both FBP and a commercial implementation of MBIR (Veo{sup TM}, GE Healthcare) were used to reconstruct CT images of the airways. For each kV–mAs combination and each reconstruction algorithm, the contrast-to-noise ratio (CNR) of the airways was measured, and the WT of each airway was measured and compared with the nominal value; the relative bias and the angular standard deviation in the measured WT were calculated. For each airway and reconstruction algorithm, the overall performance of WT quantification across all of the 20 kV–mAs combinations was quantified by the sum of squares (SSQs) of the difference between the measured and nominal WT values. Finally, the particular kV–mAs combination and reconstruction algorithm that minimized radiation dose while still achieving a reference WT quantification accuracy level was chosen as the optimal acquisition and reconstruction settings. Results: The wall thicknesses of seven airways of different sizes were analyzed in the study. Compared with FBP, MBIR improved the CNR of the airways, particularly at low radiation dose levels. For FBP, the relative bias and the angular standard deviation of the measured WT increased steeply with decreasing radiation dose. Except for the smallest airway, MBIR enabled significant reduction in both the relative bias and angular standard deviation of the WT, particularly at low radiation dose levels; the SSQ was reduced by 50%–96% by using MBIR. The optimal reconstruction algorithm was found to be MBIR for the seven airways being assessed, and the combined use of MBIR and optimal kV–mAs selection resulted in a radiation dose reduction of 37%–83% compared with a reference scan protocol with a dose level of 1 mGy. Conclusions: The quantification accuracy of airway WT is strongly influenced by radiation dose and reconstruction algorithm. The MBIR algorithm potentially allows the desired WT quantification accuracy to be achieved with reduced radiation dose, which may enable a wider clinical use of MDCT for the assessment of airway WT, particularly for younger patients who may be more sensitive to exposures with ionizing radiation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Impact of varying buffer thickness generated strain and threading dislocations on the formation of plasma assisted MBE grown ultra-thin AlGaN/GaN heterostructure on silicon

Plasma-assisted molecular beam epitaxy (PAMBE) growth of ultra-thin Al{sub 0.2}Ga{sub 0.8}N/GaN heterostructures on Si(111) substrate with three buffer thickness (600 nm/400 nm/200 nm) have been reported. An unique growth process has been developed that supports lower temperature epitaxy of GaN buffer which minimizes thermally generated tensile strain through appropriate nitridation and AlN initiated epitaxy for achieving high quality GaN buffer which supports such ultra-thin heterostructures in the range of 10-15Å. It is followed by investigations of role of buffer thickness on formation of ultra-thin Al{sub 0.2}Ga{sub 0.8}N/GaN heterostructure, in terms of stress-strain and threading dislocation (TD). Structural characterization were performed by High-Resolution X-Ray Diffraction (HRXRD), room-temperature Photoluminescence (RT-PL), High Resolution Transmission Electron Microscopy (HRTEM) and Atomic Force Microscopy (AFM). Analysis revealed increasing biaxial tensile stress of 0.6918 ± 0.04, 1.1084, 1.1814 GPa in heterostructures with decreasing buffer thickness of 600, 400, 200 nm respectively which are summed up with residual tensile strain causing red-shift in RT-PL peak. Also, increasing buffer thickness drastically reduced TD density from the order 10{sup 10} cm{sup −2} to 10{sup 8} cm{sup −2}. Surface morphology through AFM leads to decrease of pits and root mean square value with increasing buffer thickness which are resulted due to reduction of combined effect of strain and TDs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Constraints on Λ CDM extensions from the SPT-3G 2018 $EE$ and $TE$ power spectra

Here, we present constraints on extensions to the Λ CDM cosmological model from measurements of the E-mode polarization autopower spectrum and the temperature-E-mode cross-power spectrum of the cosmic microwave background (CMB) made using 2018 SPT-3G data. The extensions considered vary the primordial helium abundance, the effective number of relativistic degrees of freedom, the sum of neutrino masses, the relativistic energy density and mass of a sterile neutrino, and the mean spatial curvature. We do not find clear evidence for any of these extensions, from either the SPT-3G 2018 dataset alone or in combination with baryon acoustic oscillation and Planck data. None of these model extensions significantly relax the tension between Hubble-constant, H 0 , constraints from the CMB and from distance-ladder measurements using Cepheids and supernovae. The addition of the SPT-3G 2018 data to Planck reduces the square-root of the determinants of the parameter covariance matrices by factors of 1.3–2.0 across these models, signaling a substantial reduction in the allowed parameter volume. We also explore CMB-based constraints on H 0 from combined SPT, Planck, and ACT DR4 datasets. While individual experiments see some indications of different H 0 values between the TT, TE, and EE spectra, the combined H 0 constraints are consistent between the three spectra. For the full combined datasets, we report H 0 = 67.49 ± 0.53 km s -1 Mpc -1 , which is the tightest constraint on H0 from CMB power spectra to date and in 4.1σ tension with the most precise distance-ladder-based measurement of H 0 . The SPT-3G survey is planned to continue through at least 2023, with existing maps of combined 2019 and 2020 data already having ~ 3.5 x lower noise than the maps used in this analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1996

Active Control of Fan Noise: Feasibility Study: Flyover System Noise Studies - Volume 4

An extension of a prior study has been completed to examine the potential reduction of aircraft flyover noise by the method of active noise control (ANC). It is assumed that the ANC system will be designed such that it cancels discrete tones radiating from the engine fan inlet or fan exhaust duct, at least to the extent that they no longer protrude above the surrounding broadband noise levels. Thus, without considering the engineering details of the ANC system design, tone levels am arbitrarily removed from the engine component noise spectrum and the flyover noise EPNL levels are compared with and without the presence of tones. The study was conducted for a range of engine cycles, corresponding to fan pressure ratios of 1.3, 1.45, 1.6, and 1.75. This report is an extension of an effort reported previously. The major conclusions drawn from the prior study, which was restricted to fan pressure ratios of 1.45 and 1.75, are that, for a fan pressure ratio of 1.75, ANC of tones gives about the same suppression as acoustic treatment without ANC. For a fan pressure ratio of 1.45, ANC appears to offer less effectiveness from passive treatment. In the present study, the other two fan pressure ratios are included in a more detailed examination of the benefits of the ANC suppression levels. The key results of this extended study are the following observations: (1) The maximum overall benefit obtained from suppression of BPF alone was 2.5 EPNdB at high fan speeds. The suppression benefit increases with increase in fan pressure ratio (FPR), (2) The maximum overall benefit obtained from suppression of the first three harmonics was 3 EPNdB at high speeds. Suppression benefit increases with increase in FPR, (3) At low FPR, only about 1.0 EPNdB maximum reduction was obtained. Suppression is primarily from reduction of BPF at high FPR values and from the combination of tones at low FPR, (4) The benefit from ANC is about the same as the benefit from passive treatment at fan pressure ratios of 1.75 and 1.60. At the two lower fan pressure ratios, the effectivness of treatment is much greater than that of ANC, and (5) No significant difference in ANC suppression behavior was found from the QCSEE engine database analysis compared to that of the E3 engine database, for the FPR = 1.3 engine cycle. The effects of ANC on EPNL noise reduction are difficult to generalize. It was found that the reduction obtained in any particular case depended upon the frequency of the tones and their shift with rpm, the amount of ANC suppression received by each tone (which depended on its protrusion from the background), and the NOY-value of the tone relative to the NOY-value of other tones and the peak broadband levels, because PNL is determined from the sum of the NOY-values.

Kraft, R. E.↗
DOE OSTI2019

Cyclotron resonance in the high mobility GaAs/AlGaAs 2D electron system over the microwave, mm-wave, and terahertz- bands

Abstract The reflected microwave power from the photo-excited high mobility GaAs/AlGaAs 2D device has been measured over the wide frequency band spanning from 30 to 330 GHz simultaneously along with diagonal magnetoresistance as a function of the magnetic field. Easily distinguishable resonances in the reflected power signal are observed at the same magnetic fields as a reduced amplitude in the Shubnikov-de Haas (SdH) oscillations of the diagonal magnetoresistance. The reflection resonances with concurrent amplitude reduction in SdH oscillations are correlated with cyclotron resonance induced by microwave, mm-wave, and terahertz photoexcitation. The magnetoplasma effect was also investigated. The results suggest a finite frequency zero-magnetic-field intercept, providing an estimate for the plasma frequency. The experimentally measured plasma frequency appears to be somewhat lower than the estimated plasma frequency for these Hall bars. The results, in sum, are consistent with an effective mass ratio of m*/m = 0.067, the standard value, even in these high mobility GaAs/AlGaAs devices, at very large filling factors. Preliminary findings from this article have been published as conference proceedings, see Kriisa, A., et al ., J. of Phys. Conf. Ser . 864 , 012057 (2017).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2001

Calculated Half-widths and Line Shifts of Water Vapor Transitions in the 0.7- Micron Region and a Comparison with Published Data

Pressure-broadened half-widths and pressure-induced line shifts for the two most important bands of water vapor in the 0.7-micron region are determined using the complex Robert-Bonamy (CRB) formalism. The calculations are made with nitrogen and oxygen as the perturbing gas from which values for air as the perturbing gas are determined. The intermolecular potential is taken as a sum of electrostatic contributions and Lennard-Jones (6-12) atom-atom, and isotropic induction and dispersion components. The dynamics of the collision process are correct to second order in time. The calculated values are compared with published measurements and agreement is observed for both half-widths and line shifts. The temperature dependence of the half-width, which is necessary for reduction of remotely sensed data, is determined.

Gamache, Robert R.↗
DOE OSTI2016

Parallel Algorithms and Patterns

This is a powerpoint presentation on parallel algorithms and patterns. A parallel algorithm is a well-defined, step-by-step computational procedure that emphasizes concurrency to solve a problem. Examples of problems include: Sorting, searching, optimization, matrix operations. A parallel pattern is a computational step in a sequence of independent, potentially concurrent operations that occurs in diverse scenarios with some frequency. Examples are: Reductions, prefix scans, ghost cell updates. We only touch on parallel patterns in this presentation. It really deserves its own detailed discussion which Gabe Rockefeller would like to develop.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A unified thermionic and thermionic-field emission (TE–TFE) model for ideal Schottky reverse-bias leakage current

We present a unified thermionic emission (TE) and thermionic-field emission (TFE) model for the ideal reverse-bias leakage current in Schottky junctions. The unified TE–TFE analytical model advances upon previous analytical TFE models by Murphy–Good and Padovani–Stratton, which are the two most widely adopted models by the community, in two major aspects: (i) the applicability of the TFE expression therein is extended to near-zero surface electric fields by an error-function correction, allowing for the calculation of the total current by a nontrivial sum of TE (over-the-barrier current) and TFE (below-the-barrier current) contributions; therefore, an accurate description of the TE-to-TFE transition region is captured analytically for the first time; (ii) image-force lowering is considered with much-simpler correction terms. Comparisons with the reference numerical model show that the unified TE–TFE model has excellent accuracy, as well as a 10 000× reduction in computation time. The unified model is further tested against experimental data from Schottky barrier diodes based on Si, 4H-SiC, GaN, and β-Ga 2 O 3 , revealing accurate extractions of barrier heights and correct descriptions of the ideal reverse leakage characteristics. With the extended applicable range, improved accuracy, and computational efficiency, the unified TE–TFE model is highly valuable for the design and analysis of devices based on Schottky junctions, as well as for potential integration in technology computer-aided design (TCAD) tools.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Probing air-water interfaces of dibutyl phosphoric acid (HDBP) aqueous solutions using vibrational sum frequency generation (vSFG) spectroscopy

Liquid-liquid extraction is a separation technique implemented in a wide variety of areas, achieving particular success in both the nuclear and biomedical fields. In this work, vibrational sum frequency generation spectroscopy (VSFG) and surface tension measurements were used to investigate the adsorption of dibutyl phosphate (DBP) at air-aqueous interfaces to simulate liquid-liquid systems relevant to the Plutonium Uranium Redox Extraction (PUREX) Process. The objective of this work is to establish qualitative relationships between changes in the bulk aqueous phase concentrations of DBP and its concentration and structure at air-liquid interface as probed with VSFG. Nitric acid concentration and solution ionic strength were varied to examine their effect on the interfacial DBP.. Introduction of DBP into neat water resulted in reduction of the VSFG spectral intensity in the dangling O-H region (3680 – 3800 cm -1 ) but large increase in the H-bonded O-H stretch frequency region (3000 – 3500 cm-1) and the appearance of the CH 3 symmetric stretch and CH 3 Fermi resonance peaks at ~ 2880 and 2945 cm -1 , respectively, indicating DBP at the air-water interface. The intensity of the C-H strecth peaks increased as DBP concentration increased from 0.24 to 32 mM, accompanied by a decreasing surface tension values. At fixed DBP concentration, the addition of either or both of HNO 3 and NaNO 3 to an ionic strength of 1 M or 3 M led to significant reduction of the O-H VSFG peaks and enhancement of the C-H peaks. The origins of these experimental observations are attributed to both the increased HDBP molecules partitioning and adsorption to the interface and the protonation of the interfacial DBP- molecules.

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

Ice Recrystallization Inhibition Activity of Soy Protein Hydrolysates

Identifying and developing ice recrystallization inhibitors from sustainable food proteins such as soy protein isolate (SPI) can lead to practical applications in both pharmaceutical and food industries. Here, the objective of this study was to investigate the ice recrystallization inhibition (IRI) activity of SPI hydrolysates, and this was achieved by using an IRI activity-guided fractionation approach and relating IRI activity to interfacial molecular activity measured by vibrational sum frequency generation (VSFG). In addition, the impact of molecular weight (MW) and enzyme specificity was analyzed using three different proteases (Alcalase, trypsin, and pancreatin) and varying hydrolysis times. Using preparative chromatography, hydrolysates from each enzyme treatment were fractionated into five different MW fractions (F1–F5), which were then characterized by high-performance liquid chromatography (HPLC). All SPI hydrolysates had IRI activity, resulting in a 57–29% ice crystal diameter reduction when compared to native SPI. The F1 fraction (of 4–14 kDa) was most effective among all tested hydrolysates, while the lower MW peptide fractions lacked activity. One sample (SPI-ALC 20-F1) had a 52% reduction of ice crystal size at a lower concentration of 2% compared to the typical 4% used. SFG showed a difference in H-bonding and hydrophobic interactions of the molecules on the water/air interface, which may be linked to IRI activity. This study demonstrates for the first time the ability of SPI hydrolysates to inhibit ice crystal growth and the potential application of SFG to study molecular interaction at the interface that may help illustrate the mechanism of action.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗