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DOE OSTI2022

Effects of C/Mn Ratios on the Sorption and Oxidative Degradation of Small Organic Molecules on Mn-Oxides

We report manganese (Mn) oxides have a high surface area and redox potential that facilitate sorption and/or oxidation of organic carbon (OC), but their role in regulating soil C storage is relatively unexplored. Small OC compounds with distinct structures were reacted with Mn(III/IV)-oxides to investigate the effects of OC/Mn molar ratios on Mn–OC interaction mechanisms. Dissolved and solid-phase OC and Mn were measured to quantify the OC sorption to and/or the redox reaction with Mn-oxides. Mineral transformation was evaluated using X-ray diffraction and X-ray absorption spectroscopy. Higher OC/Mn ratios resulted in higher sorption and/or redox transformation; however, interaction mechanisms differed at low or high OC/Mn ratios for some OC. Citrate, pyruvate, ascorbate, and catechol induced Mn-oxide dissolution. The average oxidation state of Mn in the solid phase did not change during the reaction with citrate, suggesting ligand-promoted mineral dissolution, but decreased significantly during reactions with the other compounds, suggesting reductive dissolution mechanisms. Phthalate primarily sorbed on Mn-oxides with no detectable formation of redox products. Mn–OC interactions led primarily to C loss through OC oxidation into inorganic C, except phthalate, which was predominantly immobilized in the solid phase. Together, these results provided detailed fundamental insights into reactions happening at organo–mineral interfaces in soils.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Decoupling of strain and temperature effects on microstructural evolution during high shear strain deformation

The interplay between defect generation by shear strain and defect annihilation by local heating is difficult to predict in shear-assisted processing techniques. In this study, we decoupled the effects of high shear strain and external heating in an immiscible Cu-Nb alloy using a pin-on-disk tribometer to mimic the microstructural evolution of material during solid-phase processing. The change in sub-surface deformation, strain distribution, and redistribution of the second phase as a function of temperature were examined using transmission electron microscopy and atom probe tomography. Zener-Hollomon parameter is used to semi-quantify the deformation of Cu-Nb alloys as a function of strain and temperature.

36 MATERIALS SCIENCE↗

NASA NTRS1971

Vibrational spectra and structure of dimethylaminodichlorophosphine.

Evaluation of the infrared spectra of dimethylaminodichlorophosphine and dimethylaminodichlorophosphine-d sub 6 recorded from 4000 to 33 per cm in the gas and solid phases. The Raman spectra of the liquid and solid phases for both compounds were also recorded. The spectra were consistent with the presence of only one isomer over the range of phases and temperatures studied. Available experimental data were discussed in connection with the spectra, and it is concluded that the molecule exists in the gauche conformer with the PNC2 portion of the molecule planar. A vibrational assignment is proposed for the molecule.

Durig, J. R.↗

NASA NTRSDate not supplied

Predictive Modeling of Carbon Ablators

Efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. To reduce the need for extensive testing, accelerate the design cycle process, and reduce uncertainty margins applied to final designs, NASA is developing simulation and modeling tools that enable characterization of material properties and response to high-enthalpy environments. The Porous Microstructure Analysis (PuMA) code has been developed for computing macroscale (volume averaged) properties of porous materials using microscale images from micro-computed tomography (micro-CT). Microscale modeling requires a realistic representation of a material microstructure; these are obtained either synthetically during the design of the material or through X-ray micro-CT. Volume averaged properties are then used to inform macroscale material response models, such as those implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO) software, also actively developed by NASA. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale assuming local thermal equilibrium. These tools were developed to efficiently interface with other pre-existing codes such as SPARTA (direct simulation Monte Carlo), DPLR (hypersonic CFD), NEQAIR (radiative transport) and DAKOTA (uncertainty quantification and optimization). Detailed flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI]) is critical for validating these computational tools for NASA applications. Examples of modeling ablative material response using these codes will be presented including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrate the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains, through the use of massively parallel computations.

Thermal Protection Systems↗

NASA NTRSDate not supplied

Predictive Modeling of Carbon Ablators Using Micro and Macro-Scale Modeling

Thermal Protection Systems↗

NASA NTRSDate not supplied

Updates on the Predictive Materials Modeling Software Tools

Updates on NASA‘s efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. The PMM effort is part of the Entry Systems Modeling (ESM) project under NASA’s Game Changing Development (GCD) program. To reduce the need for extensive testing and accelerate the design cycle process, ESM is developing simulation and modeling tools that enable the characterization of the properties of thermal protection materials and their response to extremely hot plasma. The Porous Microstructure Analysis (PuMA) software has been developed to compute effective material properties and perform material response simulations on digitized microstructures of porous media. PuMA is able to import three-dimensional digital images obtained from X-ray microtomography or to generate artificial microstructures that mimic real materials. PuMA also provides a module for interactive 3D visualizations. Version 3, which was recently released as open-source, includes modules to compute simple morphological properties such as porosity, volume fractions, pore diameter, and specific surface area. Additional capabilities include the determination of effective thermal and electrical conductivity (both radiative and solid conduction - including the ability to simulate local anisotropy for the latter); effective diffusivity and tortuosity from the continuum to the rarefied regime; techniques to determine the local material orientation, as well as mechanical properties (elasticity coefficients), and permeability. Computed properties are then used to inform a macro-scale material response model, such as those implemented in the Porous material Analysis Toolbox based on OpenFOAM (PATO) software developed within ESM. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale, assuming Local Thermal Equilibrium. Recent efforts include the development of a mechanical erosion model as well as a unified model allowing an intrinsic coupling between fluid and material. Comparison to flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI] and Mars 2020 MEDLI2) is critical in order to validate these computational tools. Examples of ablative material response using the code will be presented, including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrated the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains through the use of massively parallel computations.

material modeling↗

DOE OSTI2022

Plant organic matter inputs exert a strong control on soil organic matter decomposition in a thawing permafrost peatland

Peatlands are climate critical carbon (C) reservoirs that could become a C source under continued warming. A strong relationship between plant tissue chemistry and the soil organic matter (SOM) that fuels C gas emissions is inferred, but rarely examined at the molecular level. Here we compared Fourier transform infrared (FT-IR) spectroscopy measurements of solid phase functionalities in plants and SOM to ultra-high-resolution mass spectrometric analyses of plant and SOM water extracts across a palsa-bog-fen thaw and moisture gradient in an Arctic peatland. From these analyses we calculated the C oxidation state (NOSC), a measure which can be used to assess organic matter quality. Palsa plant extracts had the highest NOSC, indicating high quality, whereas extracts of Sphagnum, which dominated the bog, had the lowest NOSC. The percentage of plant compounds that are less bioavailable and accumulate in the peat, increases from palsa (25%) to fen (41%) to bog (47%), reflecting the pattern of percent Sphagnum cover. The pattern of NOSC in the plant extracts was consistent with the high number of consumed compounds in the palsa and low number of consumed compounds in the bog. However, in the FT-IR analysis of the solid phase bog peat, carbohydrate content was high implying high quality SOM. Here, we explain this discrepancy as the result of low solubilization of bog SOM facilitated by the low pH in the bog which makes the solid phase carbohydrates less available to microbial decomposition. Plant-associated condensed aromatics, tannins, and lignin-like compounds declined in the unsaturated palsa peat indicating decomposition, but lignin-like compounds accumulated in the bog and fen peat where decomposition was presumably inhibited by the anaerobic conditions. A molecular-level comparison of the aboveground C sources and peat SOM demonstrates that climate-associated vegetation shifts in peatlands are important controls on the mechanisms underlying changing C gas emissions.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1977

Combustion response modeling for composite solid propellants

A computerized mathematical model of the combustion response function of composite solid propellants was developed with particular attention to the contributions of the solid phase heterogeneity. The one-dimensional model treats the solid phase as alternating layers of ammonium perchlorate and binder, with an exothermic melt layer at the surface. Solution of the Fourier heat equation in the solid provides temperature and heat flux distributions with space and time. The problem is solved by conserving the heat flux at the surface from that produced by a suitable model of the gas phase. An approximation of the BDP flame model is utilized to represent the gas phase. By the use of several reasonable assumptions, it is found that a significant portion of the problem can be solved in closed form. A method is presented by which the model can be applied to tetramodal particle size distributions. A computerized steady-state version of the model was completed, which served to validate the various approximations and lay a foundation for the combustion response modeling. The combustion response modeling was completed in a form which does not require an iterative solution, and some preliminary results were acquired.

Source record↗

NASA NTRS1999

Mars Solar Balloon Landed Gas Chromatograph Mass Spectrometer

A Mars surface lander Gas Chromatograph Mass Spectrometer (GCMS) is described to measure the chemical composition of abundant and trace volatile species and isotope ratios for noble gases and other elements. These measurements are relevant to the study of atmospheric evolution and past climatic conditions. A Micromission plan is under study where a surface package including a miniaturized GCMS would be delivered to the surface by a solar heated hot air balloon based system. The balloon system would be deployed about 8 km above the surface of Mars, wherein it would rapidly fill with Martian atmosphere and be heated quickly by the sun. The combined buoyancy and parachuting effects of the solar balloon result in a surface package impact of about 5 m/sec. After delivery of the package to the surface, the balloon would ascend to about 4 km altitude, with imaging and magnetometry data being taken for the remainder of the daylight hours as the balloon is blown with the Martian winds. Total atmospheric entry mass of this mission is estimated to be approximately 50 kg, and it can fit as an Ariane 5 piggyback payload. The GCMS would obtain samples directly from the atmosphere at the surface and also from gases evolved from solid phase material collected from well below the surface with a Sample Acquisition and Transport Mechanism (SATM). The experiment envisioned in the Mars Micromission described would obtain samples from a much greater depth of up to one meter below the surface, and would search for organic molecules trapped in ancient stratified layers well below the oxidized surface. Insitu instruments on upcoming NASA missions working in concert with remote sensing measurement techniques have the potential to provide a more detailed investigation of mineralogy and the extent of simple volatiles such as CO2 and H2O in surface and subsurface solid phase materials. Within the context of subsequent mission opportunities such as those provided by the Ariane 5 piggyback payload based Micromissions, it is essential to implement an even broader chemical analysis and to enable a significant extension of previous isotope measurements. Such a development would enhance the presently very active study of questions of atmospheric evolution and loss and past climatic conditions. The method selected to implement this program can be based on well-established mass spectrometry techniques. Sampled gas is chemically and physically processed to separate the gas mixture into components using gas chromatograph and related enrichment techniques. This allows trace species to be identified and reveals isotopic distributions in many cases with improved precision. Samples of interest, such as organic molecules, may lie deep below the highly oxidized surface layer and the suggested program includes enhanced sampling techniques to measure volatiles preserved in solid phase material deep below the surface as well as gas from the well mixed atmosphere.

Mahaffy, P.↗

DOE OSTI2020

Transfer and Flushing Evaluation for Potential Precipitated Solids in the 241-AP-106 to EMF Transfer Pipeline for DFLAW

Waste transfer pipeline flushing is necessary to maintain pipeline performance, but added flush fluid increases the nuclear waste inventory. During the Direct Feed Low-Activity Waste (DFLAW) mission, waste transfer lines from the Interim Low-Activity Waste Storage Tank (i.e., 241-AP-106) to the Hanford Waste Treatment and Immobilization Plant (WTP) Low-Activity Waste (LAW) Facility must have the capability of being flushed to prevent accumulation of solids and to mitigate corrosion concerns. Operational experience at Hanford has shown that the solids precipitation occurs during processing operations from dilute Hanford liquids. Pacific Northwest National Laboratory was requested to evaluate the potential precipitated solid particle transport and flushing operational capabilities of the AP-106 through the Effluent Management Facility (EMF) low-point drain LAW feed pipeline. The evaluation results do not provide operational requirements, but rather provide a scoping basis for understanding the potential operational significance of solids precipitation in the pipeline. The salt and aluminum phase solids most likely to precipitate from the LAW feeds during cooling, evaporation, or mixing have particle densities that are estimated to range from 1.62 to 2.78 g/mL and a spherical particle size range of 8 to 2100 μm, depending on the solid phase considered. Application of the method to calculate the critical deposition velocity required by TFC-ENG-STD-26 at conservatively bounding estimates for the solids concentrations demonstrates that potentially precipitated solids may deposit on the bottom of the transfer pipe invert at the lower LAW feed pipeline flow rate, but the upper LAW feed pipeline flow rate will likely prevent deposition. The system pressure limit for the AP-106 through the EMF low-point drain LAW feed pipeline likely exceeds any pressure loss at a calculated critical deposition velocity even for the most adverse potential precipitated solid. However, should solids settle as a result of no-flow conditions, the flow capabilities of the AP-106 through the EMF low-point drain LAW feed pipeline are shown, based on the available literature, to be potentially inadequate for effective flushing operations to remove solids, even at solids concentrations below the maximum specified for LAW feed. Thus, stepwise solids accumulations over multiple transfers may be an issue, and eventual line plugging may occur. Further inadequacies may potentially be realized should the cohesive nature of certain precipitates be accounted for.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Uranium Partitioning upon Ammonia Gas Treatment on Phyllosilicate Minerals

In the past, > 200,000 kg of U was released to the Hanford Site vadose zone from disposal and leakage of waste byproducts from plutonium production during World War II and the Cold War (Zachara et al., 2007). U is highly mobile due to the presence of carbonates and oxidizing conditions, with K{sub d} of 0.1 - 8 mL/g at the site (Zachara et al., 2007; Szecsody et al., 2013; Serne et al., 2008). NH{sub 3} (gas) injection is being investigated as a remediation technique as it is an in situ method that will not introduce additional liquid that could drive contaminants deeper into vadose zone towards groundwater. Objectives: To understand the impact of alkaline injection on geochemical processes in the Hanford Site vadose zone, including: 1)Long-term fate of uranium (U); 2)Dissolution and re-precipitation of secondary minerals. Apparent K{sub d}'s increase significantly with NH{sub 3} gas treatment, especially for six-month aging. - K{sub d} decreases after aeration, primarily due to U desorption at lower pH. U removal is still significantly greater than natural conditions (K{sub d} < 8 vs. > 100 mL/g). - Three-day aeration has higher loading than six-month after ammonia gas treatment and aeration. However, significantly greater desorption of U occurs with aeration in the six-month aged sample potentially due to transformation into different, more soluble solid phases with longer term aging. - U removal is primarily due to (1) co-precipitation of U with secondary minerals and (2) adsorption to minerals' surface, although further research is required to identify dominant mechanisms. Future experiments will focus on garnering a better understanding of the solid phase U speciation. Solids will be characterized using SEM-EDS, EMPA, XPS, XAFS, and TEM to better understand the effects of basic treatments on initial minerals and formation of secondary precipitates.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRSDate not supplied

The Chemical Evolution of Cosmic Dust: From Gas-Phase Precursors to Solid Grains - Laboratory Studies with the COSmIC Facility

Cosmic dust in in its gas phase and solid phase components plays an essential role in the chemical and physical evolution of the universe. Our understanding of cosmic dust properties relies on a combination of astronomical observations, astrophysical modeling and laboratory studies of realistic analogs of cosmic dust being gas-phase molecules and/or solid grains. The COSmIC facility was developed at NASA Ames to study the evolution of cosmic carbon from circumstellar outflows to interstellar clouds to planetary atmospheres in the laboratory. COSmIC stands for “Cosmic Simulation Chamber” and is dedicated to the study of neutral and ionized molecules and grain particles under the low temperature and density conditions that are required to simulate space environments. It integrates a variety of instruments that allow generating, processing, and monitoring simulated space conditions in the laboratory. It is composed of a Pulsed Discharge Nozzle (PDN) expansion that generates a plasma in a free supersonic jet expansion, coupled to high-sensitivity, complementary in situ diagnostic tools used for the detection and characterization of the species present in the expansion: Cavity Ring Down Spectroscopy (CRDS) and fluorescence spectroscopy systems for photonic detection and an orthogonal Reflectron Time-Of-Flight Mass Spectrometer (oReTOF-MS) for mass detection. Recent advances achieved using COSmIC’s laboratory data in synergy with observational data will be presented. These results include the formation of dust grains and aerosols from gas-phase molecular precursors in environments as varied as circumstellar outflows of late AGB stars and planetary atmospheres [4] and the evolution of our understanding of the diffuse interstellar bands (DIBs) with applications to the ESO Diffuse Interstellar Bands Large Exploration Survey (EDIBLES). Plans for future laboratory developments and techniques to study the evolution of cosmic carbon molecules and grains (including NIR-MIR CRDS, laser induced fluorescence (LIF) and incandescence (LII)) will also be addressed as well as their astronomical applications.

Farid Salama↗

NASA NTRSDate not supplied

The Chemical Evolution of Cosmic Dust: From Gas-Phase Precursors to Solid Grains - Laboratory Studies with the COSmIC Facility

Cosmic dust in in its gas phase and solid phase components plays an essential role in the chemical and physical evolution of the universe. Our understanding of cosmic dust properties relies on a combination of astronomical observations, astrophysical modeling and laboratory studies of realistic analogs of cosmic dust being gas-phase molecules and/or solid grains. The COSmIC facility was developed at NASA Ames to study the evolution of cosmic carbon from circumstellar outflows to interstellar clouds to planetary atmospheres in the laboratory [1]. COSmIC stands for “Cosmic Simulation Chamber” and is dedicated to the study of neutral and ionized molecules and grain particles under the low temperature and density conditions that are required to simulate space environments. It integrates a variety of instruments that allow generating, processing, and monitoring simulated space conditions in the laboratory. It is composed of a Pulsed Discharge Nozzle (PDN) expansion that generates a plasma in a free supersonic jet expansion, coupled to high-sensitivity, complementary in situ diagnostic tools used for the detection and characterization of the species present in the expansion: Cavity Ring Down Spectroscopy (CRDS) and fluorescence spectroscopy systems for photonic detection and an orthogonal Reflectron Time-Of-Flight Mass Spectrometer (oReTOF-MS) for mass detection. Recent advances achieved using COSmIC’s laboratory data in synergy with observational data will be presented. These results include the formation of dust grains and aerosols from gas-phase molecular precursors in environments as varied as circumstellar outflows of late AGB stars [2, 3] and planetary atmospheres [4] and the evolution of our understanding of the diffuse interstellar bands (DIBs) with applications to the ESO Diffuse Interstellar Bands Large Exploration Survey (EDIBLES [5, 6]). Plans for future laboratory developments and techniques to study the evolution of cosmic carbon molecules and grains (including NIR-MIR CRDS, laser induced fluorescence (LIF) and incandescence (LII)) will also be addressed as well as their astronomical applications.

Planetary↗

DOE OSTI2020

Three-Phase Modeling in Sockeye

The heat pipe simulation tool Sockeye is given the capability to allow the presence of the solid phase of the heat pipe working fluid, which is necessary for modeling transients to and from room temperature, since microreactor designs feature high-temperature heat pipes employing metal working fluids. The liquid phase equations are converted to equations for the mixture of liquid and solid phases, with a simple latent heat relation determining the fractions of these phases. This capability is introduced while preserving equivalent solutions for the liquid-vapor regime. Theory is presented, along with numerical examples to illustrate the propagation of a melt front and startup from the solid state.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1978

Phase diagram of KHF2 and non-equilibrium effects

The equilibrium diagram for the KHF2-H2O system was constructed from cooling and heating curves for the compositions between 5 wt% and 40 wt% KHF2 and the results are shown. The phase diagrams shown is typical of that of a two component system with miscible liquid phases and whole solid phases consist of pure components. A eutectic point was found at approximately 15% KHF2 which remains completely liquid down to a temperature of -9.0 C. No hydrate formation was observed and no anomalous behavior such as the occurrence of solid transitions or metastable states was observed. The effect of rapid freezing on the equilibrium diagram did not appear, and cooling curves exhibited only one halt. Also, at rapid freezing rates, the supercooling of the solutions was smaller than those observed at the slow cooling rates. The existence of a eutectic composition and the slow rate of dissolution of the salt are used to interpret heat absorption behavior in practical applications of the KHF2-H2O system.

Hobson, M. C.↗

DOE OSTI2021

A conservative level set method for N-phase flows with a free-energy-based surface tension model

Not Available

Howard, Amanda A. (ORCID:0000000264116198)↗

DOE OSTI2025

Investigation of CO2 Sorption Characteristics of Imidazolium Ionic Liquid Crystals

This work is focused on advancing of the understanding the carbon dioxide (CO2) sorption characteristics of imidazolium ionic liquid crystals based on the 1-alkyl-3-methylimidazolium (Cnmim) ionic liquid family. Specifically, the mechanism of sorption across the melting, liquid crystal, and isotropic liquid transitions is investigated for 1-tetradecyl-3-methylimidazolium tetrafluoroborate (BF4-) and hexafluorophosphate (PF6-). A unique reversible CO2 occlusion was observed in 1-tetradecyl-3-methylimidazolium tetrafluoroborate (C14mim BF4) under rapid temperature quench from the liquid phases to the solid phase, while complete desorption occurred upon heating above the melting point (40 degrees C). In situ wide-angle x-ray scattering revealed that the lamellar structure of C14mim BF4 liquid crystal phases provides a high concentration of dynamically accessible anion and cation interaction sites for CO2, facilitating CO2 occlusion upon rapid solidification. The selective occlusion of CO2 in C14mim BF4 suggests a new mechanism for CO2 sorption processes.

08 HYDROGEN↗

DOE OSTI2026

Native Chemical Ligation of Peptoid Oligomers

Bioorganic chemists are inspired by natural biopolymers to design peptidomimetic oligomers that can exhibit sequence-structure-function relationships. Biomimetic polymers can be synthesized to incorporate a specific sequence of nonbiological monomer units using a variety of iterative solution-phase or solid-phase reaction schemes. These protocols generally provide access to a vast diversity of oligomeric compounds but are limited with respect to their ability to attain protein-like chain lengths. This constraint can preclude access to sequence-defined synthetic macromolecules with sufficient sizes required to exhibit tertiary structure and other protein-mimetic attributes. In contrast, peptide chemists have overcome this limitation by developing convergent synthetic methods, such as native chemical ligation, to join individual, smaller peptide chains together to make larger peptides or full proteins. A similar convergent approach is needed to establish efficient synthetic routes to non-natural sequence-defined macromolecules. Herein, we adapt the peptide native chemical ligation method to peptoid oligomers, demonstrating how short chains can be conjoined to create sequence-defined peptoid macromolecules. Nanosheet-forming peptoid polymers with distinct surface loop display domains were generated by sequential ligation of several discrete fragments. This method provides a reliable convergent ligation route for sequence-defined polypeptoids that results in a native amide bond joining the fragments. We envision that this strategy will be useful in synthesizing peptoid-based proteomimetics that incorporate diverse chemical features.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗