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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Thylakoid-integrated recombinant Hcf106 participates in the chloroplast twin arginine transport system

The chloroplast twin arginine transport (cpTat) system distinguishes itself as a protein transport pathway by translocating fully folded proteins, using the proton-motive force (PMF) as the sole source of energy. The cpTat pathway is evolutionarily conserved with the Tat pathway found in the plasma membrane of many prokaryotes. The cpTat (Escherichia coli) system uses three proteins, Tha4 (TatA),Hcf106 (TatB), and cpTatC (TatC), to form a transient translocase allowing the pas-sage of precursor proteins. Briefly, cpTatC and Hcf106, with Tha4, form the initial receptor complex responsible for precursor protein recognition and binding in an energy-independent manner, while a separate pool of Tha4 assembles with the pre-cursor-bound receptor complex in the presence the PMF. Analysis by blue-native polyacrylamide gel electrophoresis (BN-PAGE) shows that the receptor complex, in the absence of precursor, migrates near 700 kDa and contains cpTatC and Hcf106with little Tha4 remaining after detergent solubilization. To investigate the role thatHcf106 may play in receptor complex oligomerization and/or stability, systematic cysteine substitutions were made in positions from the N-terminal transmembrane domain to the end of the predicted amphipathic helix of the protein. BN-PAGE analysis allowed us to identify the locations of amino acids in Hcf106 that were critical for interacting with cpTatC. Oxidative cross-linking allowed us to map interactions of the transmembrane domain and amphipathic helix region of Hcf106. In addition, we showed that in vitro expressed, integrated Hcf106 can interact with the precursor signal peptide domain and imported cpTatC, strongly suggesting that a subpopulation of the integrated Hcf106 is participating in competent cpTat complexes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Constructing Water‐Stable Porous Organic Salts via Suppressed Proton Integration Using Fluorinated Tetrazole Tectons

Porous organic salts (POSs) are an emerging class of materials with ordered ionic architectures, offering excellent proton transfer and water uptake properties. However, conventional POS synthesis via strong acid–base neutralization (e.g., ─SO₃H and ─NH₂) leads to extensive hydrogen bonding with water, compromising stability in aqueous and water-lean environments. Here, we address this challenge by designing POSs with hydrophobic porous channels and minimal hydrogen bonding formation. Our key innovation is the use of fluorinated tetrazole as a weak acid tecton and a tetra-substituted imidazole precursor devoid of active protons as the base. Single-crystal analysis and computational modeling reveal that the structural integrity of the synthesized POSs arises primarily from cation–anion interactions, with water confined as clusters in the pores, independent of hydrogen bonding with the scaffold. Robustness of the POS structure under aqueous and water-lean conditions is confirmed by X-ray and neutron scattering, as well as computational modeling, confirming preserved packing and crystal structures. The stability of POS is further demonstrated in aqueous iodine capture, with imidazolium cations and C–F functionalizations serving as strong adsorption sites. As a result, the approach developed herein further pushes the boundary of POS materials to withstand both aqueous and water-lean conditions.

Fluorinated tecton↗
DOE OSTI2025

Kinetic Isotope Effect in the Radical Step-Growth Termination of On-Surface Synthesized Graphene Nanoribbons

Bottom-up on-surface synthesis has emerged as a versatile tool to access and finely tune the electronic structure of nanographenes. The controlled generation of reactive intermediates catalyzed and stabilized by a supporting substrate has enabled the design, assembly, and characterization of a wide range of exotic tailor-made quantum materials. Even under these tightly controlled conditions, the growth of extended structures remains limited by termination processes and undesired side reactions. Here, we identify an H atom transfer as one principal contributor to the radical step growth termination that limits the on-surface growth of N = 7 armchair graphene nanoribbons (7-AGNRs) on Au(111) surfaces. Analysis of 7-AGNR lengths grown from protiated and deuterated molecular precursors reveals a primary kinetic isotope effect of KIE ∼ 1.4. First-principles density functional theory calculations suggest that a concerted H atom transfer mechanism that involves the breaking of a C–H/D bond in the transition state is associated with radical chain termination.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2015

The THS Experiment: Simulating Titans Atmospheric Chemistry at Low Temperature (200K)

In Titan's atmosphere, composed mainly of N2 (95-98%) and CH4 (2-5%), a complex chemistry occurs at low temperature, and leads to the production of heavy organic molecules and subsequently solid aerosols. Here, we used the Titan Haze Simulation (THS) experiment, an experimental setup developed at the NASA Ames COSmIC simulation facility to study Titan's atmospheric chemistry at low temperature. In the THS, the chemistry is simulated by plasma in the stream of a supersonic expansion. With this unique design, the gas is cooled to Titan-like temperature ( approximately 150K) before inducing the chemistry by plasma, and remains at low temperature in the plasma discharge (approximately 200K). Different N2-CH4-based gas mixtures can be injected in the plasma, with or without the addition of heavier precursors present as trace elements on Titan, in order to monitor the evolution of the chemical growth. Both the gas- and solid phase products resulting from the plasma-induced chemistry can be monitored and analyzed using a combination of complementary in situ and ex situ diagnostics. A recent mass spectrometry[1] study of the gas phase has demonstrated that the THS is a unique tool to probe the first and intermediate steps of Titan's atmospheric chemistry at Titan-like temperature. In particular, the mass spectra obtained in a N2-CH4-C2H2-C6H6 mixture are relevant for comparison to Cassini's CAPS-IBS instrument. The results of a complementary study of the solid phase are consistent with the chemical growth evolution observed in the gas phase. Grains and aggregates form in the gas phase and can be jet deposited on various substrates for ex situ analysis. Scanning Electron Microscopy images show that more complex mixtures produce larger aggregates. A mass spectrometry analysis of the solid phase has detected the presence of aminoacetonitrile, a precursor of glycine, in the THS aerosols. X-ray Absorption Near Edge Structure (XANES) measurements also show the presence of imine and nitrile functional groups, showing evidence of nitrogen chemistry. These complementary studies show the high potential of THS to better understand Titan's chemistry and the origin of aerosol formation.

Laboratory↗
DOE OSTI2015

One-pot pseudomorphic crystallization of mesoporous porous silica to hierarchical porous zeolites

Hierarchically porous silica with mesopore and zeolitic micropore was synthesized via pseudomorphic crystallization under high-temperature hydrothermal treatment in the presence of cetyltrimethylammonium tosylate and tetrapropylammonium ions. A combined characterization using small-angle X-ray diffraction (XRD), nitrogen adsorption, high-resolution transmission electron microscopy (TEM), thermogravimetric analysis (TG), and elemental analysis showed that dual templates, CTA{sup +} and TPA{sup +} molecules, can work in a cooperative manner to synthesize mesoporous zeolite in a one-pot system by precisely tuning the reaction conditions, such as reaction time and temperature, and type and amount of heterometal atoms. It is found that the presence of Ti precursor is critical to the successful synthesis of such nanostructure. It not only retards the nucleation and growth of crystalline MFI domains, but also acts as nano-binder or nano-glue to favor the assembly of zeolite nanoblocks. - Graphical abstract: Display Omitted - Highlights: • A facile method to synthesize mesoporous zeolites with hierarchical porosity was presented. • It gives a new insight into keeping the balance between mesoscopic and molecular ordering in hierarchical porous materials. • A new understanding on the solid–solid transformation mechanism for the synthesis of titanosilicate zeolites was proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Secondary organic aerosol formation from ambient air in an oxidation flow reactor in central Amazonia

Abstract. Secondary organic aerosol (SOA) formation from ambient air was studied using an oxidation flow reactor (OFR) coupled to an aerosol mass spectrometer (AMS) during both the wet and dry seasons at the Observations and Modeling of the Green Ocean Amazon (GoAmazon2014/5) field campaign. Measurements were made at two sites downwind of the city of Manaus, Brazil. Ambient air was oxidized in the OFR using variable concentrations of either OH or O3, over ranges from hours to days (O3) or weeks (OH) of equivalent atmospheric aging. The amount of SOA formed in the OFR ranged from 0 to as much as 10 µg m−3, depending on the amount of SOA precursor gases in ambient air. Typically, more SOA was formed during nighttime than daytime, and more from OH than from O3 oxidation. SOA yields of individual organic precursors under OFR conditions were measured by standard addition into ambient air and were confirmed to be consistent with published environmental chamber-derived SOA yields. Positive matrix factorization of organic aerosol (OA) after OH oxidation showed formation of typical oxidized OA factors and a loss of primary OA factors as OH aging increased. After OH oxidation in the OFR, the hygroscopicity of the OA increased with increasing elemental O:C up to O:C∼1.0, and then decreased as O:C increased further. Possible reasons for this decrease are discussed. The measured SOA formation was compared to the amount predicted from the concentrations of measured ambient SOA precursors and their SOA yields. While measured ambient precursors were sufficient to explain the amount of SOA formed from O3, they could only explain 10–50 % of the SOA formed from OH. This is consistent with previous OFR studies, which showed that typically unmeasured semivolatile and intermediate volatility gases (that tend to lack C=C bonds) are present in ambient air and can explain such additional SOA formation. To investigate the sources of the unmeasured SOA-forming gases during this campaign, multilinear regression analysis was performed between measured SOA formation and the concentration of gas-phase tracers representing different precursor sources. The majority of SOA-forming gases present during both seasons were of biogenic origin. Urban sources also contributed substantially in both seasons, while biomass burning sources were more important during the dry season. This study enables a better understanding of SOA formation in environments with diverse emission sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Computational discovery of a novel double transition metal nitride MXene and its applications as an anchoring and catalytic material in Li–Se batteries

Double transition metal (DTM) nitride MXenes offer enhanced electrical conductivity and tunable catalytic properties compared to conventional carbide-based MXenes. In this study, we employed first-principles density functional theory (DFT) calculations to discover and computationally validate a novel DTM nitride MXene, Nb 2 TiN 2 , derived from its MAX phase precursor and investigated its potential as an anchoring material (AM) for Li–Se batteries. This newly proposed MXene expands the compositional landscape of DTM nitrides and opens new avenues for functional material design. We performed a comprehensive analysis of the thermodynamic and electronic properties of Nb 2 TiAlN 2 , and the MAX phase precursor to Nb 2 TiN 2 to assess its structural stability and exfoliation potential. Exfoliation energy calculations confirmed the feasibility of synthesizing Nb 2 TiN 2 from Nb 2 TiAlN 2 . We then explored the functionalized form, Nb 2 TiN 2 S 2 , evaluating its capability to serve as an effective anchoring material (AM) in Li–Se batteries by analyzing the reaction mechanisms and kinetics of the selenium reduction reaction (SeRR). Our results indicate that Nb 2 TiN 2 S 2 exhibits a strong binding affinity for lithium polyselenides (Li 2 Se n ), effectively suppressing the shuttle effect. Gibbs free energy calculations for the rate-limiting step of the SeRR reveal favorable kinetics and reduced reaction barriers. Overall, this study provides a detailed evaluation of the structural and electronic properties of a newly proposed DTM nitride MXene and its S-functionalized derivative and the catalyzing effect of Nb 2 TiN 2 S 2 in accelerating the reaction kinetics in Li–Se batteries. These findings underscore the potential importance of the further exploration of MXenes to address current challenges in high-performance Li–Se batteries.

25 ENERGY STORAGE↗
NASA NTRS1983

Refractory precursor components of Semarkona chondrules and the fractionation of refractory elements among chondrites

Instrumental neutron activation analysis has been used to measure about 20 of the lithophile elements in 30 chondrules from the Semarkona chondrite. The amounts of oxidized iron were calculated from other compositional parameters, and Si concentrations are estimated from mass-balance considerations. It is suggested that the refractory component probably forms from fine grained materials that were able to equilibrate down to lower nebular temperatures. The chondrite matrix may have had an origin similar to that of the nonrefractory material. The low abundance of refractories and Mg in ordinary and enstatite chondrites was produced by the loss of materials having a higher refractory element/Mg ratio than that of the refractory element of the chondrules.

Grossman, J. N.↗
NASA NTRS1995

SRM Internal Flow Tests and Computational Fluid Dynamic Analysis: RSRM Full Scale Motor Analyses - Volume 2

The purpose of the RSRM Nozzle Slag Ejection Precursor Test is to investigate the effect that slag ejection from the RSRM nozzle has on the chamber pressure and trust of the SRB's. In past firings of the Reusable Solid Rocket Motor (RSRM) both static test and flight motors have shown small pressure perturbations occurring primarily between 65 and 80 seconds. A joint NASA/Thiokol team investigation concluded that the cause of the pressure perturbations was the periodic ingestion and ejection of molten aluminum oxide slag from the cavity around the submerged nozzle nose which tends to trap and collect individual aluminum oxide droplets from the approach flow. The conclusions of the team were supported by numerous data and observations from special tests including high speed photographic films, real time radiography, plume calorimeters, accelerometers, strain gauges, nozzle TVC system force gauges, and motor pressure and thrust data. A simplistic slag ballistics model was formulated to relate a given pressure perturbation to a required slag quantity. Also, a cold flow model using air and water was developed to provide data on the relationship between the slag flow rate and the chamber pressure increase. Both the motor and the cold flow model exhibited low frequency oscillations in conjunction with periods of slag ejection. Motor and model frequencies were related to scaling parameters. The data indicate that there is a periodicity to the slag entrainment and ejection phenomena which is possibly related to organized oscillations from instabilities in the dividing streamline shear layer which impinges on the underneath surface of the nozzle.

Source record↗
NASA NTRS1999

Compositional Analysis of Martian Soil: Synergism of APEX and MECA Experiments on MPS 2001

The APEX (ATHENA Precursor Experiment) payload for the Mars 2001 mission will analyze soil and dust with a multispectral panoramic imager and an emission spectrometer on a mast on the lander, a Moessbauer spectrometer on the lander robotic arm (RA), and APXS measurements on the Marie Curie rover. These analytical methods will provide data on elemental abundances and mineralogy. The MECA payload on the lander will apply microscopy, AFM, wet chemistry, adhesive substrates, and electrometry to determine the shape and size of particles in the soil and dust, the presence of toxic substances, and electrostatic, magnetic, and hardness qualities of particles. The two experiments will complement one another through several interactions: (1) The panoramic imager provides the geological setting in which both APEX and MECA samples are acquired, (2) The RA provides samples to MECA from the surface and subsurface and will permit APEX analytical tools access to materials below the inunediate surface, (3) Comparisons can be made between elemental analyses of the Moessbauer, IR, APXS on APEX and the wet chemistry of MECA which will define trace elements (ionic species in solution) and soil redox potential and conductivity. (4) APEX bulk compositional measurements will place MECA trace measurements in context, and similarly, MECA microscopy will provide particle size data that may correlate with compositional differences determined by the APEX instruments. Additionally, lithic fragments viewed by the NMCA microscope station should correlate with mineral/rock species inferred by APEX data, (5) If APEX instruments detect quartz for example, the scratch plates of the N4ECA microscope stage will define if a mineral of this hardness is registered during abrasion tests. This is by no means an exhaustive list of potential interactions, but it is clear that both the sheer number of analytical techniques and their complementarity should provide an analytically powerful capability for both planetary and BEDS communities.

Arvidson, R.↗
NASA NTRS1999

Compositional Analysis of Martian Soil: Synergism of APEX and MECA Experiments on MPS 2001

The APEX (ATHENA Precursor Experiment) payload for the Mars 2001 mission will analyze soil and dust with a multispectral panoramic imager and an emission spectrometer on a mast on the lander, a Moessbauer spectrometer on the lander robotic arm (RA), and APXS measurements on the Marie Curie rover. These analytical methods will provide data on elemental abundances and mineralogy. The MECA payload on the lander will apply microscopy, AFM, wet chemistry, adhesive substrates, and electrometry to determine the shape and size of particles in the soil and dust, the presence of toxic substances, and electrostatic, magnetic, and hardness qualities of particles. The two experiments will complement one another through several interactions: (1) The panoramic imager provides the geological setting in which both APEX and MECA samples are acquired, (2) The RA provides samples to MECA from the surface and subsurface and will permit APEX analytical tools access to materials below the immediate surface, (3) Comparisons can be made between elemental analyses of the Moessbauer, IR, APXS on APEX and the wet chemistry of MECA which will define trace elements (ionic species in solution) and soil redox potential and conductivity. (4) APEX bulk compositional measurements will place MECA trace measurements in context, and similarly, MECA microscopy will provide particle size data that may correlate with compositional differences determined by the APEX instruments. Additionally, lithic fragments viewed by the MECA microscope station should correlate with mineral/rock species inferred by APEX data, (5) If APEX instruments detect quartz for example, the scratch plates of the MECA microscope stage will define if a mineral of this hardness is registered during abrasion tests. This is by no means an exhaustive list of potential interactions, but it is clear that both the sheer number of analytical techniques and their complementarity should provide an analytically powerful capability for both planetary and HEDS communities.

Arvidson, R.↗
NASA NTRS2020

Analysis of Volatile Organic Compounds in the Apollo Next Generation Sample Analysis (ANGSA) 73002 Core Sample

Understanding the organic content of lunar regolith was an early priority upon the return of Apollo samples, with amino acids being of special interest because of their importance to life on Earth and their astrobiological relevance. Many initial studies focused on the detection of amino acids in these samples and attempts to determine the origin of those compounds. Although no consensus on the origin of the amino acids was reached in those early studies, more recent work determined that the detected amino acids originated from both terrestrial contamination and meteoritic or cometary in fall to the lunar surface. A majority of the amino acids in the Apollo samples studied originated from precursor molecules, either indigenous to the lunar samples or contaminants, that reacted during the water extraction and acid hydrolysis process for analysis in the laboratory, but the identities of the amino acid precursors still remain poorly understood. Such precursors could include hydrogen cyanide (HCN) and other volatile organic compounds such as amines, carboxylic acids, or aldehydes and ketones. The identities of these compounds, as well as the effects of years of curation on their abundances in lunar regolith samples stored at ambient temperature under nitrogen gas purge, are not clear. The specially curated samples available through the Apollo Next Generation Sample Analysis (ANGSA) program provide a unique opportunity to use state-of- the-art analytical techniques to examine previously unstudied lunar materials. The ANGSA samples include three types of samples: 1) samples stored frozen since <1 month after Earth arrival; 2) samples stored under helium; and 3) a double drive tube collected by Apollo 17 astronauts, with the bottom portion of the drive tube sealed under vacuum on the Moon and never opened. In contrast to the typically curated Apollo samples that have been kept for decades at room temperature under flowing nitrogen purge that may have significantly reduced the abundance of volatiles, the vacuum-sealed and frozen samples may have enhanced preservation of these volatiles. Our initial investigation examines amino acids and their potential volatile precursors, including hydrogen cyanide (HCN), aldehydes, ketones, amines, and mono-carboxylic acids, in a sample from the top portion of the Apollo 17 double drive tube. These results will aid in understanding the lunar abundances of these molecules and will also be compared to future analyses of other drive tube and frozen ANGSA samples.

Elsila, J. E.↗
DOE OSTI2015

Effect of precursor solutions stirring on deep level defects concentration and spatial distribution in low temperature aqueous chemical synthesis of zinc oxide nanorods

Hexagonal c-axis oriented zinc oxide (ZnO) nanorods (NRs) with 120-300 nm diameters are synthesized via the low temperature aqueous chemical route at 80 °C on silver-coated glass substrates. The influence of varying the precursor solutions stirring durations on the concentration and spatial distributions of deep level defects in ZnO NRs is investigated. Room temperature micro-photoluminesnce (μ-PL) spectra were collected for all samples. Cathodoluminescence (CL) spectra of the as-synthesized NRs reveal a significant change in the intensity ratio of the near band edge emission (NBE) to the deep-level emission (DLE) peaks with increasing stirring durations. This is attributed to the variation in the concentration of the oxygen-deficiency with increasing stirring durations as suggested from the X-ray photoelectron spectroscopy analysis. Spatially resolved CL spectra taken along individual NRs revealed that stirring the precursor solutions for relatively short duration (1-3 h), which likely induced high super saturation under thermodynamic equilibrium during the synthesis process, is observed to favor the formation of point defects moving towards the tip of the NRs. In contrary, stirring for longer duration (5-15 h) will induce low super saturation favoring the formation of point defects located at the bottom of the NRs. These findings demonstrate that it is possible to control the concentration and spatial distribution of deep level defects in ZnO NRs by varying the stirring durations of the precursor solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural evolution during solution-based synthesis of Li 7 P 3 S 11 solid electrolyte by synchrotron X-ray total scattering

Solution-based synthesis has emerged as a promising approach for scalable and efficient synthesis of solid electrolytes (SEs). However, the ionic conductivity of solution-synthesized SEs is much lower than that of SEs synthesized by solid state approaches. The structural evolution during the synthesis of SEs is crucial to explaining the decreased ionic conductivities but has not been well understood. Here, in this work, we use synchrotron X-ray total scattering combined with pair distribution function (PDF) analysis to understand the structural evolution during annealing of the solution-processed precursor for the synthesis of Li 7 P 3 S 11 SEs. Combining Bragg diffraction and diffuse scattering, X-ray total scattering enables detection of structural information including phase transition and crystallinity. The results show that the formation of Li 7 P 3 S 11 glass-ceramic starts at 230 °C. Increasing the annealing temperature helps to improve the crystallinity, but the degree of crystallization is still lower than 70.3% even after annealing at 290 °C when thermal decomposition of Li 7 P 3 S 11 to Li 4 P 2 S 6 has occurred. PDF analysis also revealed the existence of acetonitrile used in the solution-based synthesis in the SEs after annealing at high temperatures. The results rationalize the synthesis–property relationship, explain why annealing at 290 °C provides the highest ionic conductivity at the studied temperatures due to an optimal balance for achieving a high crystallinity while suppressing severe decomposition of Li 7 P 3 S 11 , and provide novel insights to develop approaches for synthesizing superior Li 7 P 3 S 11 SEs on a large scale.

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

Raman signatures of detonation soot

Soot generated from the detonation of nine explosives was investigated with Raman microspectroscopy and high-resolution transmission electron microscopy (HRTEM). The first order bands, located at approximately 1,580 (G), 1,350 (D1), 1,620 cm –1 (D2), 1,500 (D3), and 1,200 (D4), are used to provide information on the carbon allotropes and defects. The intensity ratios and the full-width at half-maximum provide an indication of the disorder in the material. The Raman spectra of soot acquired from the detonation of nine explosives showed differences which can be used to identify the precursor explosive. Overall, most differences in the spectra were correlated with the presence of amorphous carbon in the soot. In additional to identification of distinct bands in the spectra via deconvolution, principal component analysis was also used to differentiate the different types of soot. HRTEM performed on soot samples with different explosive precursors identified several distinct allotropes of carbon such as nanodiamonds, carbon onions, graphite fibers, and amorphous carbon.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
NASA NTRS2011

Assessment of Radiative Heating Uncertainty for Hyperbolic Earth Entry

This paper investigates the shock-layer radiative heating uncertainty for hyperbolic Earth entry, with the main focus being a Mars return. In Part I of this work, a baseline simulation approach involving the LAURA Navier-Stokes code with coupled ablation and radiation is presented, with the HARA radiation code being used for the radiation predictions. Flight cases representative of peak-heating Mars or asteroid return are de ned and the strong influence of coupled ablation and radiation on their aerothermodynamic environments are shown. Structural uncertainties inherent in the baseline simulations are identified, with turbulence modeling, precursor absorption, grid convergence, and radiation transport uncertainties combining for a +34% and ..24% structural uncertainty on the radiative heating. A parametric uncertainty analysis, which assumes interval uncertainties, is presented. This analysis accounts for uncertainties in the radiation models as well as heat of formation uncertainties in the flow field model. Discussions and references are provided to support the uncertainty range chosen for each parameter. A parametric uncertainty of +47.3% and -28.3% is computed for the stagnation-point radiative heating for the 15 km/s Mars-return case. A breakdown of the largest individual uncertainty contributors is presented, which includes C3 Swings cross-section, photoionization edge shift, and Opacity Project atomic lines. Combining the structural and parametric uncertainty components results in a total uncertainty of +81.3% and ..52.3% for the Mars-return case. In Part II, the computational technique and uncertainty analysis presented in Part I are applied to 1960s era shock-tube and constricted-arc experimental cases. It is shown that experiments contain shock layer temperatures and radiative ux values relevant to the Mars-return cases of present interest. Comparisons between the predictions and measurements, accounting for the uncertainty in both, are made for a range of experiments. A measure of comparison quality is de ned, which consists of the percent overlap of the predicted uncertainty bar with the corresponding measurement uncertainty bar. For nearly all cases, this percent overlap is greater than zero, and for most of the higher temperature cases (T >13,000 K) it is greater than 50%. These favorable comparisons provide evidence that the baseline computational technique and uncertainty analysis presented in Part I are adequate for Mars-return simulations. In Part III, the computational technique and uncertainty analysis presented in Part I are applied to EAST shock-tube cases. These experimental cases contain wavelength dependent intensity measurements in a wavelength range that covers 60% of the radiative intensity for the 11 km/s, 5 m radius flight case studied in Part I. Comparisons between the predictions and EAST measurements are made for a range of experiments. The uncertainty analysis presented in Part I is applied to each prediction, and comparisons are made using the metrics defined in Part II. The agreement between predictions and measurements is excellent for velocities greater than 10.5 km/s. Both the wavelength dependent and wavelength integrated intensities agree within 30% for nearly all cases considered. This agreement provides confidence in the computational technique and uncertainty analysis presented in Part I, and provides further evidence that this approach is adequate for Mars-return simulations. Part IV of this paper reviews existing experimental data that include the influence of massive ablation on radiative heating. It is concluded that this existing data is not sufficient for the present uncertainty analysis. Experiments to capture the influence of massive ablation on radiation are suggested as future work, along with further studies of the radiative precursor and improvements in the radiation properties of ablation products.

Johnston, Christopher O.↗
DOE OSTI2016

Finite Volume Method Based Neutronic Solvers for Steady and Transient Analysis of Molten Salt Reactors

In recent years, the coupled neutronics and thermal hydraulics analysis becomes more and more important, because it helps to identify the most relevant safety issues without conservative assumptions. In addition, such coupled simulations are essential for the generation IV advanced nuclear power systems such as molten salt reactor (MSR), because the presence of strong coupling between different phenomena, like the transport of delayed neutron precursors by the fluid flow?. Due to the different discretization methods used in reactor physics analysis and thermal-hydraulics analysis, it is hard to couple different kinds of codes. This work presents an attempt to solve the multigroup neutron diffusion equation with the finite volume method which is quite widely used for the numerical simulation of a variety of applications involving fluid flow and heat and mass transfer. The unstructured finite volume method (FVM) based on open source C++ library OpenFOAM was chosen as the development platform?. The objective of this paper is to concisely present the main features of the developed codes in terms of the theoretical background and numerical approach and as can be seen in the following sections, the calculation results obtained by the NDSFoam which solves the steady-state neutron diffusion equation and NDTFoam which solves the transient-state neutron diffusion equation are discussed and compared to the benchmark problems. In this paper, two new neutronic solvers using finite volume method have been developed to perform the neutron physics analysis. The solvers are based on OpenFOAM, and have been tested with several steady state and transient-state benchmark problems. By verifications of the codes, it is proved that the development of NDSFoam and NDTFoam are correct. In our future work, both of these two solvers will be coupled with the precompiled CFD solvers in OpenFOAM to analyze the molten salt fast reactors. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Effect of pH on Amorphous Calcium Carbonate Structure and Transformation

A number of organisms produce crystalline calcium carbonate via a metastable precursor phase termed amorphous calcium carbonate (ACC). ACC also forms during production of CaCO 3 for industrial purposes, e.g., paper manufacturing and synthesis of fillers for polymers. Previous studies suggest that the local structure of ACC controls crystallization kinetics and pathways, i.e., the crystalline polymorph(s) that form(s) in the process. We used pair distribution function (PDF) analysis to provide evidence that the local structure of ACC gradually changes as the pH of the synthesis solutions is increased from 10.6 to 12.7, at ambient conditions. Here, these changes correlate with the mole fraction of incorporated hydroxide ions, which varies gradually from negligible at pH 10.6 to 0.12 at pH 12.7. At lower pH (10.5), vaterite and calcite formed in less than 2 min, but as the pH increased, the lifetime of ACC increased, and it transformed directly to calcite (i.e., no vaterite intermediate). Although higher pH led to a preferable transformation into calcite with decreasing crystal size, variations in ACC local structure cannot be linked to development of a calcite like motif, as has been suggested. On the basis of comparing the measured vaterite PDF to a range of structural models to determine Ca–Ca distances, we found no obvious structural similarity between vaterite and the ACC precursor either, although such analysis is complicated by the ambiguity of the vaterite structure. Presumably, the absence of vaterite and the prolonged ACC stability with increasing synthesis pH could indicate inhibition of crystal nucleation and growth by hydroxide ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗