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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The effect of fuel to nitrates ratio on the properties of FeCr{sub 2}O{sub 4} nanopowders

Highlights: • Single phase spinel FeCr{sub 2}O{sub 4} nanopowders were formed without further heat treatment based on powder X-ray diffraction, FTIR and EDS studies. • The probable combustion mechanism with thermodynamic concepts involved in the formation of FeCr{sub 2}O{sub 4} nanopowders were discussed. • The effect of different amount of fuel to metal nitrates ratio (F/N) on the self-combusted FeCr{sub 2}O{sub 4} nanopowders was investigated. • It greatly affects the morphologies, different nanocrystallite sizes, and magnetic properties by using different combinations of F/N ratios. - Abstract: The solution combustion of spinel type FeCr{sub 2}O{sub 4} nanopowders via different ratios of fuel to stating metal nitrates was investigated. The synthesized FeCr{sub 2}O{sub 4} nanopowders were deemed to be single phase spinel type material based on powder X-ray diffraction, FTIR and EDS studies. The properties of synthesized FeCr{sub 2}O{sub 4} nanopowders such as morphology, porosity, elemental composition, crystallite size, strain and lattice deformations, magnetic moment, and coercivity were influenced by the amount of the fuel used in the combustion process. FeCr{sub 2}O{sub 4} nanopowders with different morphologies, porosities, structural, and magnetic properties could be prepared in a single procedure on a hotplate magnetic stirrer without the need for high temperature furnaces.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Nuclear Thermal Propulsion Material Trade for Additively Manufactured Regenerative Chambers

Nuclear thermal propulsion (NTP) is a game changing technology with advantages over chemical propulsion systems for deep space missions but comes with many engineering challenges. This paper focuses on the challenge of material selection for a regeneratively-cooled chamber for use in a nuclear environment with minimal design margins. Chemical compatibility with reactants and products following energy extraction (be it through combustion or neutron bombardment) must be considered. Similarly, mechanical and thermophysical properties (e.g., density, thermal conductivity, yield strength, etc.) as functions of temperature are critical. While hydrogen embrittlement environment (HEE) is a risk and consideration for traditional chemical combustion chambers, application in a nuclear thermal engine adds additional material compatibility and resilience requirements to long-term nuclear radiation exposure. Chamber materials in this trade included, but were not limited to, A-286, Haynes 230, Haynes 282, CRES 347, GRCop-42, GRCop-84, Inconel 625, JBK-75, and NASA HR-1. The material trade focuses on modern additive manufacturing techniques and hypothetical geometric constraints.

Nuclear Thermal Propulsion↗
NASA NTRSDate not supplied

Nuclear Thermal Propulsion Material Trade for Additively Manufactured Regenerative Chambers

Nuclear thermal propulsion (NTP) is a game changing technology with advantages over chemical propulsion systems for deep space missions but comes with many engineering challenges. This paper focuses on the challenge of material selection for a regeneratively-cooled chamber for use in a nuclear environment with minimal design margins. Chemical compatibility with reactants and products following energy extraction (be it through combustion or neutron bombardment) must be considered. Similarly, mechanical and thermophysical properties (e.g., density, thermal conductivity, yield strength, etc.) as functions of temperature are critical. While hydrogen embrittlement environment (HEE) is a risk and consideration for traditional chemical combustion chambers, application in a nuclear thermal engine adds additional material compatibility and resilience requirements to long-term nuclear radiation exposure. Chamber materials in this trade included, but were not limited to, A-286, Haynes 230, Haynes 282, CRES 347, GRCop-42, GRCop-84, Inconel 625, JBK-75, and NASA HR-1. The material trade focuses on modern additive manufacturing techniques and hypothetical geometric constraints.

Nuclear Thermal Propulsion↗
DOE OSTI2016

Regional Influence of Aerosol Emissions from Wildfires Driven by Combustion Efficiency: Insights from the BBOP Campaign

Abstract Wildfires are important contributors to atmospheric aerosols and a large source of emissions that impact regional air quality and global climate. In this study, wildfire emissions in the Pacific Northwest region of the United States were characterized using real-time measurements near their sources using an aircraft, and farther downwind from a fixed ground site located at the Mt. Bachelor Observatory (~ 2700 m a.s.l.). The characteristics of aerosol emissions were found to depend strongly on the modified combustion efficiency (MCE), a qualitative index of the combustion processes of a fire. Organic aerosol emissions had negative correlations with MCE, whereas the carbon oxidation state of organic aerosol increased with MCE. The relationships between the aerosol properties and MCE were consistent between fresher emissions (~1 hour old) and emissions sampled after atmospheric transport (6 - 45 hours), suggesting that organic aerosol mass loading and chemical properties were strongly influenced by combustion processes at the source and conserved to a significant extent during regional transport. These results suggest that MCE can be a useful metric for describing aerosol properties of regionally transported wildfire emissions and their impacts on regional air quality and global climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Microphysical properties of atmospheric soot and organic particles: measurements, modeling, and impacts

Atmospheric soot and organic particles from fossil fuel combustion and biomass burning modify Earth’s climate through their interactions with solar radiation and through modifications of cloud properties by acting as cloud condensation nuclei and ice nucleating particles. Recent advancements in understanding their individual properties and microscopic composition have led to heightened interest in their microphysical properties. This review article provides an overview of current advanced microscopic measurements and offers insights into future avenues for studying microphysical properties of these particles. To quantify soot morphology and ageing, fractal dimension ( D f ) is a commonly employed quantitative metric which allows to characterize morphologies of soot aggregates and their modifications in relation to ageing factors like internal mixing state, core-shell structures, phase, and composition heterogeneity. Models have been developed to incorporate D f and mixing diversity metrics of aged soot particles, enabling quantitative assessment of their optical absorption and radiative forcing effects. The microphysical properties of soot and organic particles are complex and they are influenced by particle sources, ageing process, and meteorological conditions. Furthermore, soluble organic particles exhibit diverse forms and can engage in liquid–liquid phase separation with sulfate and nitrate components. Primary carbonaceous particles such as tar balls and soot warrant further attention due to their strong light absorbing properties, presence of toxic organic constituents, and small size, which can impact human health. Future research needs include both atmospheric measurements and modeling approaches, focusing on changes in the mixing structures of soot and organic particle ensembles, their effects on climate dynamics and human health.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Temperature Dependence of Band Gap Renormalization in High-T Sensor Materials via First-Principles and Experimental Corroboration

Understanding the temperature dependence of functional properties of high-T gas sensing materials is vital for their applications in combustion environments. The electron-phonon coupling that derives the electronic structure change with temperatures is a key property of interest as it affects other sensing responses. Herein, we assess the temperature dependence of band gap renormalization in metal oxides and perovskites by employing Allen-Heine-Cardona theory with first-principles simulations and corroborate with experimental observation. The calculated temperature-dependent band gap changes of these materials studied are in good agreement with in-house experimental data, proving that the theory can adequately predict renormalization on the band gap in the system of interest. The predicted and measured band gap variations are characterized using an analytical model, which can provide useful insights on the simulated zero-temperature band gaps. Based on the available data, a set of 53 metal oxides and perovskites were identified as potential high-T gas sensors. A machine learning model has been developed to predict the band-gap change by capturing the overall trend of the empirical parameters with respect to a reduced feature obtained by transforming the set of available physical features.

Park, Jongwoo↗
DOE OSTI2016

Synthesis of Mg{sub 2}SiO{sub 4}:Dy{sup 3+} nanoparticles by hydrothermal method and investigation of their thermo and photo luminescence properties

Highlights: • Mg{sub 2}SiO{sub 4}:Dy{sup 3+} nanoparticles have been prepared by hydrothermal and combustion methods. • Thermo and photo luminescent behavior of Mg{sub 2}SiO{sub 4}:Dy{sup 3+} was studied. • The effect of synthesis method on TL properties of Mg{sub 2}SiO{sub 4}:Dy{sup 3+} was investigated. • The optimal dopant concentration for thermo-luminescent property was obtained. - Abstract: In this study, photo and thermo-luminescent properties of Nano crystalline Mg{sub 2}SiO{sub 4}:Dy{sup 3+} prepared by a hydrothermal method were studied and compared to those of nanoparticles prepared by combustion method. The synthesized sample was characterized by X-ray diffraction, transmission electron microscopy, scanning electron microscopy and photoluminescence spectroscopy. The effect of Dy concentration on photo and thermoluminescent intensities was studied. The X-ray diffraction (XRD) patterns of the samples revealed that forsterite was formed as a major phase for all the samples. The crystallite size was found to be in the range of 20–50 nm. The thermo luminescent glow curve indicated that the hydrothermal sample was more efficient than the combustion sample. Two prominent TL bands located at 200 nm and 320 nm were recorded. The prepared nanoparticles exhibited a roughly linear dose response to absorbed dose of 1000 Gy received from 60Co gamma source, suggesting that nanomaterial could be a good candidate for high dose dosimetry.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Isolating Weakly and Strongly-Absorbing Classes of Carbonaceous Aerosol: Optical Properties, Abundance and Lifecycle

The goal of this project was to evaluate climate-relevant properties of carbonaceous particles and the transformations of those particles in the atmosphere, with the purpose of developing lumped classes of carbonaceous particles suitable for use in large-scale models. These climate-relevant properties included light absorption and hygroscopicity. Hygroscopicity is a measure of water affinity, which governs particle growth at humid conditions and absorption and scattering under those conditions. It also controls particles’ activation into cloud droplets, which in turn affects cloud albedo and particle removal. This project used laboratory measurements of fresh and aged carbonaceous aerosol, and predictions of properties using a particle-resolved model, to identify sensitivities. The focus in this project was on aerosol from biomass pyrolysis, abbreviated BrC (“brown carbon”). We measured absorption by aerosol from biomass pyrolysis from two sources with very different composition: wood and corn stalk. For both sources, the greatest light absorption occurred at the highest generation temperature, and this maximum absorption was very similar to that of wood-generated aerosol. We suggest that pyrolysis products can be considered surrogates for a wide range of biomass aerosol. We captured aerosol emitted from biomass pyrolysis on filters and exposed it to ultraviolet radiation, to the atmospheric trace gases ozone, ammonia (NH 3 ) and nitrogen oxide; and to aqueous saturated salt solutions of ammonium sulfate, ammonium nitrate, sodium chloride and sodium sulfate. Absorption increased, but by only small amounts for all of these treatments, with one exception: after aging with ammonia, absorption increased by almost a factor of four. Absorption increased more at visible wavelengths. We confirmed that a significant change occurred in the aerosol phase, by measuring absorption by suspended particles after aging with NH 3 and finding doubled aerosol absorption. Aging by NH 3 produces a mild increase in the hygroscopicity of BrC, and a greater increase in cloud condensation nucleus activity. Therefore, reactions with NH 3 form compounds that absorb more light than the original aerosol and act as surfactants, increasing the likelihood that these particles will participate in cloud formation. The particle-resolved model PartMC was enhanced to include additional physical processes. It was calibrated against chamber results, and we needed to account for the non-spherical structure of particle agglomerates, even for ammonium sulfate. We implemented the “volatility basis set” (VBS) framework in the model. The updated PartMC-MOSAIC model was able to simulate gas and aerosol concentrations from the CARES campaign at levels similar to observations. The PartMC model was used to evaluate plume dynamics affecting CCN activity of biomass burning aerosols early in a plume. Coagulation limits emission of CCN to about 1016 per kg of fuel. Co-emitted, semi-volatile organic compounds or emission at small particle sizes can homogenize composition before plume exit, and SVOC co-emission can be the main factor determining plume-exit CCN for hydrophobic or small particles. When externally-mixed, accumulation-mode particles are emitted in the absence of SVOCs, CCN can be overestimated by up to a factor of two. This means that measurements made on aerosol from all phases of combustion gathered into a single chamber may incorrectly estimate CCN properties. Based on the findings here, we make some recommendations for use in large-scale models: (1) inventories should represent “internally” versus “externally” mixed under certain combustion conditions; (2) consideration of non-spherical particles when coagulation is important for climate-relevant properties near sources; (3) designating organic biomass particles as weakly absorbing; (4) “inherent absorption” and hygroscopicity are not altered with aging by ozone or ultraviolet light, and inherent absorption is not altered with salt addition, but both cloud activity and absorption are altered by aging with ammonia and could require a separate class in large-scale models.

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

Advanced sorbents for modular oxygen production for REMS gasifiers

Under a DOE funded effort, Thermosolv LLC has been developing a sorbent-based oxygen production technology for gasification and oxy-combustion applications. The sorbents utilize oxygen-storage properties of certain perovskites to (1) selectively adsorb oxygen at moderate temperature from compressed air and (2) release the adsorbed oxygen into a vacuum or a sweep gas such as CO2 and/or steam. Through cyclic operations of multiple sorbent beds such a process can be made continuous. Pressure drop across the sorbent bed and other similar design considerations dictate that the sorbent be in the form of a high surface-area-to-volume pellet and yet still possess sufficient crush strength and integrity. Process efficiency is determined by the sorption and desorption kinetics and sorbent capacity. Typical process involves cycle times in the order of 100 seconds, a time too short to fully utilize the full volume of the sorbent and the sorption capacity of the sorbent pellets. As a part of this project, Thermosolv LLC undertook the development of oxygen sorbents as a high-surface area supported sorbent on a light-weight inert support to (1) reduce the cost, (2) increase the productivity, and (3) reduce the overall weight of the reactor. Using a previously developed perovskite (LSCF 1991) with its well-characterized performance, composite sorbent pellets each consisting of an inert core coated by a thin layer of the functional perovskite material were produced. Several low-density, inexpensive inert solids supports in the 1/8”-1/4” size were selected to keep the pressure drop across the sorbent bed in the acceptable range. A number of commercial technologies including spray coating, dip coating, incipient impregnation of porous substrate followed by thermal annealing at various temperatures and duration were employed and tested to produce robust composite supported sorbent pellets. A sense of optimum coating thickness was developed by testing sorbent pellets of various increasing diameter pellets. LSCF-1991extrudates ranging in size from 1/32” to 3/16” were tested in a TGA and in a fixed-bed pressure swing test set-up for sorption/desorption cycles of interest. The data show that for the operational conditions of interest the coating thickness for a supported sorbent pellet needs to be approximately 1/32” (about 0.8 mm). Subsequent work thereby concentrated on developing composite pellets of various substrates, shapes and sizes with coating layer of about this size range. Candidate support materials were chosen based on cost, inertness, mechanical strength, thermal expansion and chemical stability with sorbent material, and in a size range to give an acceptable pressure drop in fixed-bad reactor configurations. Coating application methods used for application of the sorbent onto the support included precipitation, spray coating and dip coating from sorbent slurries and sol gels. For all coated supports where we could successfully apply a uniform coating of desired thickness with an acceptable handling performance in terms of exfoliation, TGA-based cyclic sorption/desorption testing was performed to determine cycling capacity of oxygen. Among nearly twenty different support materials tested, best adhesion performance was obtained from stainless saddle supports. In the bench-scale fixed-bad tests stainless steel saddle support composite pellets with a coating thickness in the 0.6 mm or so range, the composite sorbent pellet performance approached up to 95% of that of the 2 mm parent material pellets. In a parallel approach to reducing the cost of the sorbent, alternate sorbent formulations replacing/reducing the amount of cobalt in the LSCF family were also investigated. Successful formulations that could match the performance of LSCF 1991 were identified based on TGA cyclic tests as LSCF 1919 and LSF 1910. In the range of operational envelop of cycle times and other relevant process operating conditions, the reduced Co formulations showed comparable performance in the bench-scale fixed-bad cyclic operations. As a part of this project, we also attempted substitution of La and Sr with Ca and Ba, and Co with Mn, Ni and Cu with little success, but the overall project goal of reducing sorbent cost in terms of raw material and manufacturing expenses was successful.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1983

Investigation of sources, properties and preparation of distillate test fuels

Distillate test fuel blends were generated for prescribed variations in composition and physical properties. Fuels covering a wide range in properties and composition which would provide a matrix of fuels for possible use in future combustion research programs were identified. Except for tetralin the blending components were all from typical refinery streams. Property variation blends span a boiling range within 150 C to 335 C, freezing point -23 C to -43 C, aromatic content 20 to 50 volume percent, hydrogen content 11.8 to 14.2 mass percent, viscosity 4 and 11 cSt (-20 C), and naphthalenes 8 and 16 volume percent. Composition variation blends were made with two base stocks, one paraffinic and the other napthenic. To each base stock was added each of three aromatic type fuels (alkyl benzenes, tetralin, and naphthalenes) for assigned initial boiling point, final boiling point, and hydrogen content. The hydrogen content was 13.5 mass percent for the paraffinic base stock blends and 12.5 mass percent and 11.5 mass percent for the naphthenic base stock blends. Sample 5-gallon quantities of all blends were prepared and analyzed.

Bowden, J. N.↗
DOE OSTI2023

Particle Size Distribution and Its Impacts on Ash Deposition and Radiative Transfer during Oxy-Combustion of Rice Husk–Natural Gas

Rice husk (RH) co-combustion with natural gas in highly oxygen-enriched concentrations presents a net carbon-negative energy production opportunity while minimizing flue gas recycling. However, recent experiments have shown enhanced ash deposition rates in oxygen-enriched conditions, with deposition/shedding also being dependent on the particle size distribution (PSD) of the parent RH fuel. To uncover the causative mechanisms behind these observations, add-on models for ash deposition/shedding and radiative properties were employed in computational fluid dynamics simulations. The combustion scenarios investigated encompassed two types of RH (US RH, Chinese RH) with widely varying ash contents (by % mass) and inlet fuel PSD with air and O2/CO2 (70/30 vol %, OXY70) as oxidizers. Utilizing the measured fly-ash PSDs near the deposit surface and modeling the particle viscosity accurately, particle kinetic-energy (PKE)-based capture and shedding criteria were identified as the keys to accurate deposition/shedding rate predictions. The OXY70 scenarios showed higher ash-capturing propensities due to their lower PKE. Conversely, higher erosion rates were predicted in the AIR firing scenarios. In addition, the radiative characteristics across all the scenarios were dominated by the gases and were not sensitive to the fly-ash PSD. Therefore, the higher particle concentrations in the OXY70 conditions did not negatively impact the heat extraction.

Krishnamoorthy, Gautham (ORCID:0000000255205092)↗
DOE OSTI2016

A three-dimensional sectional representation of aerosol mixing state for simulating optical properties and cloud condensation nuclei

Light absorption by black carbon (BC) particles emitted from fossil fuel combustion depends on the how thickly they are coated with non-refractory species such as ammonium, sulfate, nitrate, organics, and water. The cloud condensation nuclei (CCN) activation property of a particle depends on its dry size and the hygroscopicities of all the individual species mixed together. It is therefore necessary to represent both size and mixing state of aerosols to reliably predict their climate-relevant properties in atmospheric models. Here we describe and evaluate a novel sectional framework in the Model for Simulating Aerosol Interactions and Chemistry, referred to as MOSAIC-mix, that represents the mixing state by resolving aerosol dry size (D dry ), BC dry mass fraction (w BC ), and hygroscopicity (κ). Using ten idealized urban plume scenarios in which different types of aerosols evolve over 24 hours under a range of atmospherically relevant environmental conditions, we examine errors in CCN concentrations and optical properties with respect to a more explicit aerosol mixing state representation. We find that only a small number of w BC and κ bins are needed to achieve significant reductions in the errors, and propose a configuration consisting of 24 D dry bins, 2 w BC bins, and 2 κ bins that gives 24-hour average errors of about 5% or less in CCN concentrations and optical properties, 3-4 times lower than those from size-only-resolved simulations. Here, these results show that MOSAIC-mix is suitable for use in regional and global models to examine the effects of evolving aerosol mixing states on aerosol-radiation-cloud feedbacks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Salt-Assisted Solution Combustion Synthesis of Ni and Ni/NiO Powders

In this work, Ni and Ni/NiO composite powders were synthesized by one-pot solution combustion method using different fuel to oxidant (φ) ratios (φ = 1, 1.25, 1.5, and 1.75). Phase evolution studied by X-ray diffraction (XRD) method showed that single phase Ni powders were formed at high fuel contents, while the low fuel contents led to the formation of Ni/NiO composite powders. The high combustion temperature resulted in the sintered and large Ni particles (1.1 μm). The particle size decreased up to 50 nm by adding KCl as diluent. However, the amount of NiO phase increased by addition of KCl. The saturation magnetization (Ms) of Ni powders decreased from 51 to 42 emu/g with the increase of φ values from 1.25 to 1.75. The Ms decreased up to 18.5 emu/g, due to the formation of a large amount of NiO phase by addition of KCl. The coercivity of the synthesized powders was in the range of 78 to 111 Oe, as a function of particle size.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Cooperative upconversion luminescence in Tb{sup 3+}:Yb{sup 3+} co-doped Y{sub 2}SiO{sub 5} powders prepared by combustion synthesis

Frequency upconversion (UC) luminescence via cooperative energy transfer (CET) process between pairs of Yb{sup 3+} and Tb{sup 3+} ions was investigated in Tb{sup 3+}:Yb{sup 3+}:Y{sub 2}SiO{sub 5} crystalline ceramic powders prepared by combustion synthesis. Surface morphology and structure of the powders were investigated by scanning electronic microscopy and X-ray powder diffraction. Photoluminescence experiments were performed in Tb{sup 3+}-singly doped samples using ultraviolet light (λ=255 nm) and in Tb{sup 3+}:Yb{sup 3+} co-doped samples using a near-infrared (NIR) diode laser (λ=975 nm). Upon excitation with the NIR diode laser, UC luminescence with an intense emission band centered at ∼549 nm, corresponding to the 4f intraband {sup 5}D{sub 4}→{sup 7}F{sub 5} transition of Tb{sup 3+}, along with less intense emission bands at ∼490, ∼590 and ∼620 nm, corresponding to other {sup 5}D{sub 4}→{sup 7}F{sub J} transitions, was detected. The CET rate was estimated by analyzing the dynamics of UC luminescence with rate equations model of the electronic populations. -- Graphical Abstract: Left: Cooperative upconversion luminescence spectra of three powder samples prepared by combustion synthesis. Right: The SEM image of the powder showing that it consists of agglomerated flake-like shaped particles of various sizes. Full scale bar is 20 μm. Highlights: • Yttrium orthosilicate (Y{sub 2}SiO{sub 5}) powders were prepared by combustion synthesis. • Cooperative upconversion is observed for the first time in Tb{sup 3+}–Yb{sup 3+} doped Y{sub 2}SiO{sub 5}. • Energy transfer and back-transfer rates between Tb{sup 3+} and Yb{sup 3+} pairs were estimated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Sol–gel auto-combustion synthesis of PVP/CoFe{sub 2}O{sub 4} nanocomposite and its magnetic characterization

Graphical abstract: - Highlights: • The Poly(vinyl pyrrolidone) (PVP) was used as a surface capping agent. • PVP/CoFe{sub 2}O{sub 4} nanocomposite was synthesized by a sol-gel auto-combustion method. • The existence of the spin-disordered surface layer was established. - Abstract: Poly(vinyl pyrrolidone)/CoFe{sub 2}O{sub 4} nanocomposite has been fabricated by a sol–gel auto-combustion method. Poly(vinyl pyrrolidone) was used as a reducing agent as well as a surface capping agent to prevent particle aggregation and stabilize the particles. The average crystallite size estimated from X-ray line profile fitting was found to be 20 ± 7 nm. The high field irreversibility and unsaturated magnetization behaviours indicate the presence of the core–shell structure in the sample. The exchange bias effect observed at 10 K suggests the existence of the magnetically aligned core surrounded by spin-disordered surface layer. The reduced remanent magnetization value of 0.6 at 10 K (higher than the theoretical value of 0.5) shows the PVP/CoFe{sub 2}O{sub 4} nanocomposite to have cubic magnetocrystalline anisotropy according to the Stoner–Wohlfarth model.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ab initio thermodynamic approach to identify mixed solid sorbents for CO 2 capture technology

Because the current technologies for capturing CO 2 are still too energy intensive, new materials must be developed that can capture CO 2 reversibly with acceptable energy costs. At a given CO 2 pressure, the turnover temperature (T t ) of the reaction of an individual solid that can capture CO 2 is fixed. Such T t may be outside the operating temperature range (ΔT o ) for a practical capture technology. To adjust T t to fit the practical ΔT o , in this study, three scenarios of mixing schemes are explored by combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations. Our calculated results demonstrate that by mixing different types of solids, it’s possible to shift T t to the range of practical operating temperature conditions. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO 2 capture reactions by the mixed solids of interest, we were able to identify the mixing ratios of two or more solids to form new sorbent materials for which lower capture energy costs are expected at the desired pressure and temperature conditions.

01 COAL, LIGNITE, AND PEAT↗