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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 , and Na 3 PS 4 related semiconductors

Understanding, designing, and processing functional metal sulfides are significant challenges partially because of the high temperatures and pressures and the number of secondary phases encountered in these complex systems. In particular, the underlying thermochemical properties are not well understood that would allow prediction of equilibrium conditions and driving forces. In addition, obtaining accurate values for the energetics of metal sulfide systems is far from complete, suggesting application of density functional theory (DFT) calculations. Here, the results of an examination of 69 phases by DFT using 12 exchange-correlation (X-C) functionals indicate that (i) the key source of error in predicting the Gibbs energy of a phase is the enthalpy calculated at 0 K rather than entropy at finite temperatures from phonon calculations and (ii) an improved prediction of the thermodynamic properties at 0 K relies on the selected nonlocal X-C functional such as the hybrid potential. Regarding metal sulfides, we conclude from the present DFT results that (1) the secondary phase Cu 2 ZnSn 3 S 8 , associated with the desired photovoltaic material Cu 2 ZnSnS 4 , is not stable at 0 K, but it becomes slightly stable with increasing temperature (i.e., >800 K), primarily due to the vibrational entropy, which makes it difficult to be detected in a typical thin-film growth process; (2) the hybrid X-C functional improves the predicted energetics for most of the layered transition-metal disulfides such as TiS 2 , MoS 2 , and WS 2 , but not for the nonlayered RuS 2 , OsS 2 , and IrS 2 as well as the layered PdS 2 ; and (3) the formation of the solid-state electrolyte Na3PS4 is thermodynamically favored. We further conclude that accurate energetics as a function of temperature for the materials of interest is feasible to be achieved beyond the semilocal DFT calculations with the key being enthalpy predicted at 0 K.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Optimal Pathways from Alternative Carbon Feedstocks to Organic Commodity Chemicals

The use of biogenic and waste feedstocks is a promising strategy to improve the chemical sector's supply chain resiliency and carbon intensity. To help inform research efforts that transform these feedstocks into industrial chemicals, we used a systematic analysis framework to consistently evaluate the economics and environmental impacts of >200 alternative production pathways for 51 organic commodity chemicals in the United States under an optimistic future scenario that reflects the potential upper bounds of process scalability, energy availability, and carbon uptake. Lower-impact and lower-cost alternative pathways were identified for all but three chemicals, with 75% using thermochemical routes and half leveraging existing manufacturing infrastructure. Scenario analysis shows that the ranking of these pathways for half of the assessed chemicals is particularly sensitive to carbon uptake assumptions and criteria prioritization (i.e., cost only, environmental impact only, or both), with changes in electricity grid mix, hydrogen source, and underlying mass and energy flow data proving less influential. Implementing alternative pathways for just 11 chemicals could support a transition to net-zero greenhouse gas emissions from chemical production by 2050, with 11% lower cost than business as usual, similar water requirements, quadrupled electricity demand, and the use of most available woody biomass. These findings provide an exploratory guide toward a future chemical industry that harnesses alternative feedstocks.

09 BIOMASS FUELS↗
DOE OSTI2018

BaCe 0.25 Mn 0.75 O 3–δ —a promising perovskite-type oxide for solar thermochemical hydrogen production

Solar-thermal based hydrogen production technologies employing two-step metal oxide water-splitting cycles are emerging as a viable approach to renewable and sustainable solar fuels. However, materials innovations that overcome thermodynamic constraints native to the current class of solar-thermal water splitting oxides are required to increase solar utilization and process efficiency. Lowering oxide thermal reduction temperature while maintaining high water-splitting favorability are important ways to enhance such performance metrics. Recent attention to perovskite-type oxides as an alternative to ceria, which is widely viewed as the state-of-the art redox material, is driven by demonstrated thermodynamic and structural tuning derived through engineered composition. Here we discuss the unique properties of BaCe 0.25 Mn 0.75 O 3 (BCM) within the context of thermochemical water splitting materials. Firstly, BCM is a novel example of a line compound with B-site substitution of Mn by Ce. It also exhibits a polymorph phase transition during thermal reduction and yields nearly 3× more H 2 than ceria when reduced at lower temperature (1350 °C). More importantly, BCM exhibits faster oxidation kinetics and higher water-splitting favorability than Sr x La 1–x Mn y Al 1–y O 3 (x, y = 0.4, 0.6), which is a well-studied and popular Mn-based perovskite formulation. Furthermore, the unique properties manifested by BCM through engineered composition offer new pathways towards unlocking higher performing materials for solar thermochemical water splitting.

14 SOLAR ENERGY↗
DOE OSTI2025

Deciphering Reaction Mechanisms of Molecular Proton Reduction Catalysts with Cyclic Voltammetry: Kinetic vs Thermodynamic Control

The kinetics and thermodynamics of elementary reaction steps involved in the catalytic reduction of protons to hydrogen define the reaction landscape for catalysis. The mechanisms can differ in the order of the elementary proton transfer, electron transfer, and bond-forming steps and can be further differentiated by the sites at which protons and electrons localize. Access to fully elucidated mechanistic, kinetic, and thermochemical details of molecular catalysts is crucial to facilitate the development of new catalysts that operate with optimal efficiency, selectivity, and durability. The mechanism by which a catalyst operates, as well as the kinetics and thermodynamics associated with the individual steps, can often be accessed through electroanalytical studies. Here, this Account details the application of cyclic voltammetry to interrogate reaction mechanisms and quantify the kinetics and thermodynamics of elementary reaction steps for a series of molecular catalysts that mediate electrochemical proton reduction. I distinguish the limiting scenarios wherein a catalyst operates under kinetic control vs thermodynamic control, with a focus on detecting how cyclic voltammetry features shift with proton source strength and concentration, as well as scan rate. For systems that operate under kinetic control, catalytic currents are observed at, or slightly positive toward, the formal potential for the redox process that triggers catalysis. Under thermodynamic control, catalytic responses shift as a function of the proton source pKa and effective pH of the solution. After drawing this distinction, we introduce the appropriate voltammetry experiments and accompanying analytical expressions for extracting key metrics from the data. To illustrate analytical strategies to quantify elementary reaction steps of catalysts operating under kinetic control, I describe our studies of proton reduction catalysts Co(dmgBF 2 ) 2 (CH 3 CN) 2 (dmgBF 2 = difluoroboryl-dimethylglyoxime) and [Ni(P 2 Ph N 2 Ph ) 2 ] 2+ (P 2 Ph N 2 Ph = 1,5-phenyl-3,7-phenyl-1,5-diaza-3,7-diphosphacyclooctane). Here, peak shift analysis, foot-of-the-wave analysis, and plateau current analysis are applied to data sets wherein voltammetric response are recorded as a function of catalyst concentration, proton source concentration, proton source strength, and scan rate to quantify rate constants for elementary proton transfer and bond-forming steps in a catalytic cycle. Further, the case study of [Ni(P 2 Ph N 2 Ph ) 2 ] 2+ illustrates how complementary spectroscopic methods can bolster the mechanistic assignment. Collectively, these two studies showcase how detailed mechanistic studies inform on rate-limiting elementary steps in catalysis and other key processes underpinning catalysis. Second, I present analytical strategies to interrogate catalysts operating under thermodynamic control, centered on the case study of [Ni II (P 2 Ph N 2 Bn ) 2 ] 2+ (P 2 Ph N 2 Bn = 1,5-dibenzyl-3,7-diphenyl-1,5-diaza-3,7-diphosphacyclooctane). Here, the application of nonaqueous Pourbaix theory to extract thermodynamic information is introduced, and the construction of a coupled Pourbaix diagram is detailed. This study identifies ligand-based protonation as the key process that places catalysis under thermodynamic control and influences the reaction mechanism. Together, the work detailed in this Account showcases the utility of electroanalytical methods to disentangle complex reaction mechanisms and extract key thermochemical and kinetic parameters for elementary steps of catalysis. Through detailed presentation of the key analytical expressions that underpin these analyses, this Account seeks to facilitate the adoption of cyclic voltammetry by the community to fully extract kinetic, thermochemical, and mechanistic information on electrochemical small-molecule activation.

catalysts↗
DOE OSTI2022

Implementation of a Model Predictive Control Strategy to Regulate Temperature Inside Plug-Flow Solar Reactor With Countercurrent Flow

Abstract Solar-driven thermochemical energy storage systems are proven to be promising energy carriers (solar fuels) to utilize solar energy by using reactive solid-state pellets. However, the production of solar fuel requires a quasi-steady-state process temperature, which represents the main challenge due to the transient nature of solar power. In this work, an adaptive model predictive controller (MPC) is presented to regulate the temperature inside a tubular solar reactor to produce solid-state solar fuel for long-term thermal storage systems. The solar reactor system consists of a vertical tube heated circumferentially over a segment of its length by concentrated solar power, and the reactive pellets (MgMn2O4) are fed from the top end and flow downwards through the heated tube. A countercurrent flowing gas supplied from the lower end interacts with flowing pellets to reduce it thermochemically at a temperature range of 1000—1500 °C. A low-order physical model was developed to simulate the dynamics of the solar reactor including the reaction kinetics, and the proposed model was validated numerically by using a 7-kW electric furnace. The numerical model then was utilized to design the MPC controller, where the control system consists of an MPC code linked to an adaptive system identification code that updates system parameters online to ensure system robustness against external disturbances (sudden change in the flow inside the reactor), model mismatches, and uncertainty. The MPC controller parameters are tuned to enhance the system performance with minimum steady-state error and overshoot. The controller is tested to track different temperature ranges between 500 °C and 1400 °C with different particles/gas mass flowrates and ramping temperature profiles. Results show that the MPC controller successfully regulated the reactor temperature within ± 1 °C of its setpoint and maintained robust performance with minimum input effort when subjected to sudden changes in the amount of flowing media and the presence of chemical reaction.

Engineering↗
DOE OSTI2022

Redox Defect Thermochemistry of FeAl 2 O 4 Hercynite in Water Splitting from First-Principles Methods

Solar thermochemical hydrogen (STCH) production is a promising route to produce fuels from sunlight via high-temperature water splitting. However, efficient and technologically viable implementations of this process only allow a narrow window of thermodynamic boundary conditions that can be used to cycle the system, thus limiting the design space for suitable metal oxide redox mediators. An oxygen defect redox mechanism can contribute a favorable reduction entropy to expand this window, and computational evaluation of materials with high oxygen defect entropies could play a pivotal role in guiding the discovery and design of suitable oxides. This study employs first-principles calculations to investigate the redox mediating defect mechanism of the STCH candidate material, hercynite (FeAl 2 O 4 ). We compare the results of total energy calculations from density functional theory (DFT) with beyond-DFT approaches, including hybrid functionals and the random phase approximation, which are among the most advanced methods currently feasible for supercell defect calculations. Using the predicted formation energies, we perform thermodynamic modeling of FeAl2O4 reduction and oxidation via free energy minimization that incorporates ideal gas, configurational, and vibrational entropy contributions evaluated within the quasi-harmonic approximation. Special attention is devoted to understanding interactions among co-existing defects, such as the association of pairs and complexes of O vacancies and cation antisite defects, and the effect of mutually compensating defect charges. Our results corroborate the notion that the details of defect interactions can be decisive for the viability of hydrogen production within the desirable STCH process window.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Chemistry and evolution of gaseous circumstellar disks

An investigation of the chemical and physical processes which determine the composition and evolution of gas-rich circumstellar disks is reported. Strong mixing in a thermoclinic environment like an accretion disk leads to thermochemical disequilibration due to 'kinetic inhibition' induced by chemical time constants becoming longer than outward mixing time constants. In this case, species thermodynamically stable at high temperatures but not at low temperatures dominate at all temperatures in the disk. Nonaxisymmetric accretion of material at hypersonic speeds is a major forcing mechanism for mixing in the disk and can produce eddy speeds of 1 percent of the sound speed. The implications kinetic inhibition in the carbon, nitrogen, and anhydrous/hydrous silicate families has for the compositions of the terrestrial planets, giant planets, ice-rich satellites, Pluto, comets, meteorites, and asteroids are discussed.

Prinn, Ronald G.↗
NASA NTRS1995

Affordable Fiber-Reinforced Ceramic Composites Win 1995 R and D 100 Award

Affordable fiber-reinforced ceramic matrix composites (AFReCC) with high strength and toughness, good thermal conductivity, thermal shock resistance, and oxidation resistance are needed for high-temperature structural applications. AFReCC materials will have various applications in advanced high-efficiency and high-performance engines: that is, the High Speed Civil Transport (HSCT), space propulsion components, and land-based systems. For example, silicon-carbide-fiber-reinforced silicon carbide matrix composites show promise for meeting the criteria of high strength, thermal conductivity, and toughness required for the HSCT combustor liner. AFReCC received R&D Magazine's prestigious R&D 100 Award in 1995. The fabrication process for these composites has three steps. In the first step, fiber preforms are made and chemical vapor infiltration is used to apply the desired interface coating on the fibers. This step also rigidizes the preform. The second step consists of resin infiltration, which after pyrolysis, yields an interconnected network of porous carbon as the matrix. In the final step of the process, the carbon-containing preform is infiltrated with molten silicon or silicon alloys in a furnace. This converts the carbon to silicon carbide leaving as little as 5 percent residual free silicon or refractory disilicide phase. This process is suitable for any type of small-diameter fiber (e.g., carbon, alumina, or silicon carbide) woven into a two- or three-dimensional architecture. This processing approach leads to dense composites where matrix microstructure and composition can be tailored for optimum properties. It has much lower processing cost (less than 50 percent) in comparison to other approaches to fabricating silicon-carbide-based composites. The photograph shows the various AFReCC components. Thermomechanical and thermochemical characterization of these composites under the hostile environments that will be encountered in engine applications is underway.

Source record↗
DOE OSTI2023

Proxy quality control of biomass particles using thermogravimetric analysis and Gaussian process regression models

Abstract The temperature experienced by reactants during preparation in a reactor is a key component in determining the yield and homogeneity of usable chemical products such as biomass particles. Thermocouples with sensors can be used to monitor spatial temperature gradients within reactors but these sensors are often too expensive and/or invasive. The present work proposes a strategy to identify optimal machine learning models to infer the maximum effective temperature experienced by particles during oxidative biomass torrefaction using key thermochemical combustion parameters. The maximum rate of weight loss, the corresponding temperature, and fixed carbon content on a dry‐ash‐free basis are used as literature‐based predictor variables obtained from thermogravimetric analysis. The evaluation of 24 machine‐learning models using the standard tenfold cross‐validation method suggests that the exponential Gaussian process regression (GPR) model is the most effective, followed by other GPR models. These high‐performing GPR models were also utilized to predict the effective preparation temperature distribution of reactor‐produced biomass particles under eight conditions of varying residence time and air‐to‐biomass ratio. The effective preparation temperature and residence time of individual biomass particles were then encoded into the torrefaction severity factor and used to estimate the energy yield of the reactor output as a novel quality control method. © 2023 The Authors. Biofuels, Bioproducts and Biorefining published by Society of Industrial Chemistry and John Wiley & Sons Ltd.

09 BIOMASS FUELS↗
NASA NTRS1987

Thermochemical erosion

A quasi-steady multidimensional Stefan problem is treated by means of similarity, asymptotic methods, and numerical analysis. The continuous wearing away of a solid 'erodee' is effected by gradual consumption of a solid 'eroder'. In the process under study, the erodee melts and the (liquid) melt diffuses to the eroder, where an exothermic, indefinitely rapid, diffusion-controlled surface reaction occurs. The products of reaction convey some of the chemically-generated heat to the surface of the erodee, so that further melting may occur, and the process may proceed. The analysis seeks to estimate the quasi-steady rates of consumption of the erodee and eroder, for the (convenient) self-similar case of confocal parabolas defining the boundaries of the melt layer. The analysis is simplified by observing that the flow is of lubrication-theory type: creeping, primarily unidirectional motion owing to the thinness of the melt layer between the erodee and eroder, with diffusion of heat and mass predominantly perpendicular to the principal motion. The analysis is completed by consideration of the force balance on the eroder.

Butler, Gerald↗
DOE OSTI2024

Heat transfer coefficients of moving particle beds from flow-dependent thermal conductivity and near-wall resistance

Accurate determination of heat transfer coefficients for flowing packed particle beds is essential to the design of particle heat exchangers and other thermal and thermochemical equipment. While such dense granular flows mostly fall into the well-known plug-flow regime, the discrete nature of granular materials alters the thermal transport processes in both the near-wall and bulk regions of flowing particle beds from their stationary counterparts. As a result, heat transfer correlations based on the stationary particle bed thermal conductivity could be inadequate for flowing particles in a heat exchanger. Most earlier works have achieved a reasonable agreement with experiments by treating granular heat transfer media as a plug-flow continuum with a near-wall thermal resistance in series. However, the thermal conductivity values of the continuum were often obtained from measurements on stationary beds owing to the difficulty of flowing bed measurements. In this work, it was found that the properties of a stationary bed are highly sensitive to the method of particle packing and there is a decrease in the particle bed thermal conductivity and increase in the near-wall thermal resistance, measured as an effective air gap thickness, on the onset of particle flow. These variations in thermal conductivity of stationary and flowing particle beds can lead to errors in heat transfer coefficient calculations. Therefore, the heat transfer coefficients for granular flows were calculated using experimentally determined flowing particle bed thermal conductivity and near-wall air gap for ceramic particles – CARBO CP 40/100 (mean diameter = 275 µm), HSP 40/70 (404 µm) and HSP 16/30 (956 µm); at velocities of 5–15 mm·s –1 ; and temperatures of 300–650 °C. The thermal conductivity and air gap values for CP 40/100 and HSP 40/70 were further used to calculate heat transfer coefficients across different particle bed temperatures and velocities for different parallel-plate heat exchanger dimensions. Furthermore, these calculations, which show good agreement with measured HTC values reported in literature, can be used as a guide for heat exchanger designs. Graphical abstract

14 SOLAR ENERGY↗
DOE OSTI2017

Comparative TEA for Indirect Liquefaction Pathways to Distillate-Range Fuels via Oxygenated Intermediates

This paper presents a comparative techno-economic analysis of five conversion pathways from biomass to gasoline-, jet-, and diesel-range hydrocarbons via indirect liquefaction with specific focus on pathways utilizing oxygenated intermediates (derived either via thermochemical or biochemical conversion steps). The four emerging pathways of interest are compared with one conventional pathway (Fischer-Tropsch) for the production of the hydrocarbon blendstocks. The processing steps of the four emerging pathways include: biomass-to-syngas via indirect gasification, gas cleanup, conversion of syngas to alcohols/oxygenates, followed by conversion of alcohols/oxygenates to hydrocarbon blendstocks via dehydration, oligomerization, and hydrogenation. We show that the emerging pathways via oxygenated intermediates have the potential to be cost competitive with the conventional Fischer-Tropsch process. The evaluated pathways and the benchmark process generally exhibit similar fuel yields and carbon conversion efficiencies. The resulting minimum fuel selling prices are comparable to the benchmark at approximately $3.60 per gallon-gasoline equivalent, with potential for two new pathways to be more economically competitive. Additionally, the coproduct values can play an important role in the economics of the processes with oxygenated intermediates derived via syngas fermentation. Major cost drivers for the integrated processes are tied to achievable fuel yields and conversion efficiency of the intermediate steps, i.e., the production of oxygenates/alcohols from syngas and the conversion of oxygenates/alcohols to hydrocarbon fuels.

09 BIOMASS FUELS↗
DOE OSTI2025

Zigzag flow reactor for weekly thermochemical energy storage

This paper describes theoretical models and experimental performance of a novel Zigzag Flow Reactor (ZFR) for weekly thermochemical energy storage. The ZFR reduces redox-active metal oxide (MO x ) particles at high temperature (up to ~1100 °C) under inert gas sweep. A physical model demonstrates the approach to process equilibrium by minimizing the associated exergy destruction in a finite number of reaction steps, establishing the thermodynamic requirements for a practical reactor. The model results show several cost-relevant parameter tradeoffs, and the tradeoff analysis implies a cost-optimized set of boundary conditions. Numerical models and prototypes show that the ZFR enables significant gas phase homogenization while simultaneously enabling a customizable MO x residence time in the reactor, both key requirements for approaching an equilibrium process. A scaling model demonstrates the simplicity and affordability of sizing the ZFR to grid-scale levels, with fabrication costs at least five times lower than previously proposed scalable reactor concepts. As a result, a laboratory ZFR prototype achieved an energy storage density of ~90 Wh/kg with CaAl 0.2 Mn 0.8 O 3-δ as the MO x , at temperatures of ~850 °C in >10 h of total runtime.

Thermochemical energy storage↗
NASA NTRS1979

Advanced thermoset resins for fire-resistant composites

The thermal and flammability properties of some thermoset polymers and composites are described. The processing and evaluation of composites fabricated from currently used resins and advanced fire-resistant resins are also described. Laboratory test methodology used to qualify candidate composite materials includes thermochemical characterization of the polymeric compounds and evaluation of the glass reinforced composites for flammability and smoke evolution. The use of these test methods will be discussed in comparing advanced laminating resins and composites consisting of modified epoxies, phenolics and bismaleimide, with conventional baseline materials consisting of epoxy.

Kourtides, D. A.↗
NASA NTRS1997

Computational Modeling as a Design Tool in Microelectronics Manufacturing

Plans to introduce pilot lines or fabs for 300 mm processing are in progress. The IC technology is simultaneously moving towards 0.25/0.18 micron. The convergence of these two trends places unprecedented stringent demands on processes and equipments. More than ever, computational modeling is called upon to play a complementary role in equipment and process design. The pace in hardware/process development needs a matching pace in software development: an aggressive move towards developing "virtual reactors" is desirable and essential to reduce design cycle and costs. This goal has three elements: reactor scale model, feature level model, and database of physical/chemical properties. With these elements coupled, the complete model should function as a design aid in a CAD environment. This talk would aim at the description of various elements. At the reactor level, continuum, DSMC(or particle) and hybrid models will be discussed and compared using examples of plasma and thermal process simulations. In microtopography evolution, approaches such as level set methods compete with conventional geometric models. Regardless of the approach, the reliance on empricism is to be eliminated through coupling to reactor model and computational surface science. This coupling poses challenging issues of orders of magnitude variation in length and time scales. Finally, database development has fallen behind; current situation is rapidly aggravated by the ever newer chemistries emerging to meet process metrics. The virtual reactor would be a useless concept without an accompanying reliable database that consists of: thermal reaction pathways and rate constants, electron-molecule cross sections, thermochemical properties, transport properties, and finally, surface data on the interaction of radicals, atoms and ions with various surfaces. Large scale computational chemistry efforts are critical as experiments alone cannot meet database needs due to the difficulties associated with such controlled experiments and costs.

Meyyappan, Meyya↗
NASA NTRS2004

Predicting the Atmospheric Composition of Extrasolar Giant Planets

To date, approximately 120 planet-sized objects have been discovered around other stars, mostly through the radial-velocity technique. This technique can provide information about a planet s minimum mass and its orbital period and distance; however, few other planetary data can be obtained at this point in time unless we are fortunate enough to find an extrasolar giant planet that transits its parent star (i.e., the orbit is edge-on as seen from Earth). In that situation, many physical properties of the planet and its parent star can be determined, including some compositional information. Our prospects of directly obtaining spectra from extrasolar planets may improve in the near future, through missions like NASA's Terrestrial Planet Finder. Most of the extrasolar giant planets (EGPs) discovered so far have masses equal to or greater than Jupiter's mass, and roughly 16% have orbital radii less than 0.1 AU - extremely close to the parent star by our own Solar-System standards (note that Mercury is located at a mean distance of 0.39 AU and Jupiter at 5.2 AU from the Sun). Although all EGPs are expected to have hydrogen-dominated atmospheres similar to Jupiter, the orbital distance can strongly affect the planet's temperature, physical, chemical, and spectral properties, and the abundance of minor, detectable atmospheric constituents. Thermochemical equilibrium models can provide good zero-order predictions for the atmospheric composition of EGPs. However, both the composition and spectral properties will depend in large part on disequilibrium processes like photochemistry, chemical kinetics, atmospheric transport, and haze formation. We have developed a photochemical kinetics, radiative transfer, and 1-D vertical transport model to study the atmospheric composition of EGPs. The chemical reaction list contains H-, C-, O-, and N-bearing species and is designed to be valid for atmospheric temperatures ranging from 100-3000 K and pressures up to 50 bar. Here we examine the effect of stellar distance (e.g., incident ultraviolet flux, atmospheric temperature) on the chemical properties of EGPs. The model is applied to two generic Class II and III intermediate temperature EGPs located at 3.3 and 0.27 AU from a solar-like parent star, and the results are compared with a model for Jupiter at 5.2 AU.

Sharp, A. G.↗
DOE OSTI2018

Modeling nitrogen chemistry in combustion

Understanding of the chemical processes that govern formation and destruction of nitrogen oxides (NO x ) in combustion processes continues to be a challenge. Even though this area has been the subject of extensive research over the last four decades, there are still unresolved issues that may limit the accuracy of engineering calculations and thereby the potential of primary measures for NO x control. In this review our current understanding of the mechanisms that are responsible for combustion-generated nitrogen-containing air pollutants is discussed. The thermochemistry of the relevant nitrogen compounds is updated, using the Active Thermochemical Tables (ATcT) approach. Rate parameters for the key gas-phase reactions of the nitrogen species are surveyed, based on available information from experiments and high-level theory. The mechanisms for thermal and prompt-NO, for fuel-NO, and NO formation via NNH or N 2 O are discussed, along with the chemistry of NO removal processes such as reburning and Selective Non-Catalytic Reduction of NO. Each subset of the mechanism is evaluated against experimental data and the accuracy of modeling predictions is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗