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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Deuterium retention in Be-D co-deposits formed over an ITER relevant parameter space

Be-D co-deposit samples are produced over an extended range of plasma-material interaction parameters reflective of the conditions expected in ITER deposition dominant locations. Deposition temperature, D impact energy, atomic Be deposition rate, and D2 neutral pressure were varied in the ranges 373–623 K, ~2–100 eV, 1–10 × 10 19 m 2 s –1 , and 0.27–13.3 Pa respectively. Thermal desorption spectrometry was carried out on samples, subsequently, to measure the D release profile and retention. In this work, it was found that the D retention in samples agrees well with the existing GDT D/Be scaling over the extended parameter space, and that increased D impact energy and D2 pressure can lead to the observation of a sharp low-temperature release peak at ~440 K in desorption data. Desorption data without the presence of the sharp release mechanism are modeled with TMAP-7 utilizing three traps of de-trapping energies, 0.8, 0.9 and 1.0 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ambient and Initial Temperature Effects on Energy Consumption Rate Modeled in FASTSim

Ambient and initial temperatures significantly impact the energy consumption rate (ECR) of battery electric vehicles (BEVs) due to auxiliary loads and the temperature dependence of battery efficiency. This study introduces a streamlined, physics-based thermal modeling approach within the FASTSim tool that bridges the gap between oversimplified constant-load models and computationally expensive high-fidelity simulations. By employing a lumped thermal mass framework, the model captures fundamental energy balances and critical non-linear energy penalties while maintaining the computational efficiency required for expansive sensitivity studies. The simulations evaluated a compact BEV hatchback with a resistive heater over city (UDDS) and highway (HWFET) test cycles. Compared to a 22 degrees Celsius initial and ambient temperature baseline, a -7 degrees Celsius initial/ambient temperature resulted in a 221% increase in the ECR for the city cycle and a 100% increase for the highway cycle. Conversely, a 45 degrees Celsius initial / 40 degrees Celsius ambient temperature resulted in a 40% increase for UDDS and an 18% increase for HWFET. These results demonstrate that while cold conditions impose the most severe energy penalties due to resistive heating, the impact is consistently more pronounced in city driving where auxiliary loads represent a larger proportion of total energy. This lightweight yet robust framework enables researchers to rapidly quantify BEV thermal sensitivity across diverse climates without the need for high-overhead simulation environments.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS2014

CFCI3 (CFC-11): UV Absorption Spectrum Temperature Dependence Measurements and the Impact on Atmospheric Lifetime and Uncertainty

CFCl3 (CFC-11) is both an atmospheric ozone-depleting and potent greenhouse gas that is removed primarily via stratospheric UV photolysis. Uncertainty in the temperature dependence of its UV absorption spectrum is a significant contributing factor to the overall uncertainty in its global lifetime and, thus, model calculations of stratospheric ozone recovery and climate change. In this work, the CFC-11 UV absorption spectrum was measured over a range of wavelength (184.95 - 230 nm) and temperature (216 - 296 K). We report a spectrum temperature dependence that is less than currently recommended for use in atmospheric models. The impact on its atmospheric lifetime was quantified using a 2-D model and the spectrum parameterization developed in this work. The obtained global annually averaged lifetime was 58.1 +- 0.7 years (2 sigma uncertainty due solely to the spectrum uncertainty). The lifetime is slightly reduced and the uncertainty significantly reduced from that obtained using current spectrum recommendations

photolysis↗
DOE OSTI2024

Daytime cooling efficiencies of urban trees derived from land surface temperature are much higher than those for air temperature

Accurately capturing the impact of urban trees on temperature can help optimize urban heat mitigation strategies. Recently, there has been widespread use of remotely sensed land surface temperature (T s ) to quantify the cooling efficiency (CE) of urban trees. However, remotely sensed T s reflects emitted radiation from the surface of an object seen from the point of view of the thermal sensor, which is not a good proxy for the air temperature (T a ) perceived by humans. The extent to which the CEs derived from T s reflect the true experiences of urban residents is debatable. Therefore, this study systematically compared the T s -based CE (CE T s ) with the T a -based CE (CE T a ) in 392 European urban clusters. CE T s and CE T a were defined as the reductions in T s and T a , respectively, for every 1% increase in fractional tree cover (FTC). The results show that the increase in FTC has a substantial impact on reducing T s and T a in most cities during daytime. However, at night, the response of T s and T a to increased FTC appears to be much weaker and ambiguous. On average, for European cities, daytime CE T s reaches 0.075 °C % -1 , which is significantly higher (by an order of magnitude) than the corresponding CE T a of 0.006 °C % -1 . In contrast, the average nighttime CE T s and CE T a for European cities are similar, both approximating zero. Overall, urban trees can lower daytime temperatures, but the magnitude of their cooling effect is notably amplified when using remotely sensed T s estimates compared to in situ T a measurements, which is important to consider for accurately constraining public health benefits. Our findings provide critical insights into the realistic efficiencies of alleviating urban heat through tree planting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Emissions mitigation technology for advanced water-lean solvent-based CO 2 capture processes

This technical final report submitted to DOE/NETL presents all the research activities performed during the entirety of DE-FE0031660 project-Emissions Mitigation Technology for Advanced Water-Lean Solvent-Based CO 2 Capture Processes which spans from October 2018 through March 2022. RTI International has been conducting studies from fundamental and operational aspects to reduce the overall amine emissions from the advanced Water-Lean Solvent (WLS) systems, specifically RTI’s Non-Aqueous Solvent (NAS). This technical final report will highlight the key findings from project which align closely to the project objectives which are: Identify the contribution of vapor loss, entrainment, and aerosols to the overall emissions of water-lean systems; Determine the significance of CO 2 capture system operating parameters to the amine emissions; Develop an emissions model based on critical operating parameters; Evaluate the effectiveness of emissions mitigation devices to reduce the amine emissions to <1 ppm under flue coal-fired flue gas; and, Determine the contribution of the ECTs to the overall CO 2 capture cost. The following are the key findings based on numerous tests using both lab-scale setups and parametric testing performed at RTI’s Bench-scale Gas Absorption System (BsGAS). During the BP1, the aerosol generation system and monitoring equipment were installed at BsGAS to produce and determine the aerosol characteristics during the NAS CO 2 capture process. The aerosol produced by this setup produced aerosols with the peak diameter and concentration of 50 micron and 1.2E10 7 cm -3 , respectively. These particle sizes and concentrations are matched to those observed in the actual coal-fired power plant flue gases and expected to be found at the absorber inlet of the CO 2 capture system. Over 1,300 hours of parametric testing have been conducted to evaluate the impact of the aerosols and operating conditions during the CO 2 capture with NAS on the overall amine emissions in the treated flue gas. At the worse condition tested, the presence of the aerosols in the flue gas could increase the overall emissions by 10X compared to the baseline emissions from NAS’s vapor pressure. CO 2 capture rate was found to be a main factor impacting the overall emissions as well as aerosol size and concentrations in the absorber off-gas. The higher CO 2 capture rate, the higher amine emissions in the treated gas. The temperature difference between the temperature bulge seen in the absorber and the water wash temperature also impacts the particle growth where the larger the temperature difference, the more amine emissions from aerosols in the treated gas. The majority of the aerosols did not grow substantially in the system, and the particle concentrations remained nearly constant between the absorber inlet and wash outlet. Only a small portion of the particles were found to grow significantly. The high efficiency demister with mesh size of 5-10 micron can be installed to remove a portion of the aerosols from the gas stream leaving the water wash. Overall, these results from parametric testing have established the emission baseline and validate our assumption on the need of emission control technologies (ECT) in order to minimize the emissions from the baseline NAS CO 2 capture process. Over 2,000 of BsGAS operating hours was used to investigate a handful of process improvements which led to a selection of the vital few changes that effectively control the amine emissions. These process improvements are lime-coated-filters for absorber gas inlet, advanced demister at the top of the absorber, a second water wash with amine recovery unit were designed, installed, and tested at BsGAS at the end of BP1. The result showed that the NAS CO 2 capture process with these additional emission control devices could lower the amine emission in the treated gas to about 1 ppm using a simulated coal-fire flue gas stream. The main contributor in lowering the amine emission came from the second water wash with amine recovery unit where the amine concentration in the scrubbing water was kept below 2 wt% through a continuous amine removal via an adsorbent bed, resulting in a low amine vapor pressure. The adsorbent bed was regenerated via a direct steam regeneration and the recover amine was returned to the absorber to minimize wastewater and makeup amine. A flue gas generation system was designed and installed during the first half of BP2 to support the emission testing using a real coal-derived flue gas. The system is capable of generating both coal- and natural gas- derived flue gases with the composition of the gaseous species highly resemble to that of the power plant flue gases. The particulates detected in the coal-derived flue gas showed the mean diameter of 1 micron. The CO 2 capture operating was then proceed using the real coal-derived flue gas where the amine emission was controlled to be about 0-3 ppm for the total run time of about 200 hours. Similar testing was conducted with natural gas-derived flue gas and the result showed a highly amine emission of 30 ppm under the total run time of 200 hours. The Principal Component Analysis (PCA) and the Partial Least Squares Projection to Latent Structures (PLS) techniques were applied to the parametric testing data to derive a multivariate statistical model. The model was validated and trained with half of the data collected, and the predictive ability of the model was evaluated using the remaining half of the data. The resulting empirical model was capable of predicting the overall emissions from the NAS process without the ECTs with ±15% accuracy (average absolute deviation, AAD) in BP1. As more emission data were obtained under the real coal-flue gas in the BP2, the model incorporated these new set of data to reflect the final process configuration, operating parameters, and amine emission. This results in the updated empirical model predicting the amine emission from the NAS CO 2 capture process with 84% goodness-of-fit (R 2 ), 85% predictability (Q 2 ), and 15% AAD. The study evaluates the use of RTI’s Non-Aqueous Solvent technology for 90% CO 2 capture from a net 650 MWe pulverized coal power plant, downstream of the flue-gas desulfurization unit. The captured CO 2 has a purity of > 95% CO 2 , and is dried, compressed to 15.3 MPa (2,215 psia), ready for sequestration. The analysis uses Case B12B from the DOE Baseline study on Bituminous Coal, Revision 4 where the Cansolv CO 2 capture plant is replaced by the RTI CO 2 Capture plant. The CO 2 capture plant has been sized to capture >90% CO 2 from flue gas derived from a net 650 MWe supercritical pulverized coal power plant. The CO 2 capture plant is equipped with emission control technologies that limits the amine emissions to < 1 ppm. Two different cases were evaluated for the technoeconomic study. The key difference between the two cases is the regenerator pressure. In Case 1, the regenerator operates at 0.195 MPa (28.3 psia), whereas in Case 2, the regenerator pressure is 0.44 MPa (64 psia) thus removing the need for the first stage of compression of the eight-stage compression train. Results from the TEA are compared against the DOE reference cases for SCPC plant with and without CO 2 Capture (Case B12A and Case B12B of the DOE Baseline study, respectively). Case 2 with CO 2 regeneration at higher pressure results in the lower cost of CO 2 capture. The total capital cost of the capture process has been estimated using 2018 dollars in Aspen Process Economic Analyzer and was estimated to be $579 MM. The capture plant operation leads to a total parasitic power loss rate of 96 MWe, resulting in a decrease in pulverized coal power plant efficiency of 7.8% points. The resulting cost of electric power increases from 64.4 mills/kWh, for no capture, to 97.5 mills/kWh, with 90% capture, an increase of 51% in the COE. The cost of capturing 90% CO 2 was estimated to be $38.2/tonne-CO 2 , and meets the DOE target of $40/t-CO 2 . Emission control technologies (ECT) investigated in this project includes a second water wash with use of activated carbon beds for removal of amine from the wash water prior to recirculation in the water wash. These ECT allow operation of the CO 2 capture plant with < 1 ppm amine emissions with the treated flue gas and contributes to $2.4/t-CO 2 captured. Amine emissions derived from thermal and oxidative degradations were investigated under this project along with the emissions derived from aerosols for the NAS system. The thermally degraded of the lean NAS showed less than 4% decreased of the original total amine content in the NAS at 150 °C while the result obtained at 120 °C showed no drop in total amine content, suggesting that thermal degradation of the NAS is minimal. These results also suggested that the thermally degraded species are not likely formed and contributed to the emissions due to the low regeneration temperature of the NAS at 90-105 °C. The oxidative degradation, on the other hand, could become problematic as some of these oxidative degraded species were observed during the NAS-5 testing at National Carbon Capture Center (NCCC) and SINTEF in our previous project. The rapid screening of selected inhibitors suggested that oxidative degradation of NAS can be suppressed using thiol containing compounds in amounts of at least 1 mol%. The detailed mechanistic degradation pathway was conceived for a specific amine used in NAS formulation during BP2. he reduction of the nitrosamines caused by the NO x present in the flue gas was also examined. The study suggested that the thermo-chemical treatment of the NAS solvent would be a more effective and economically viable compared to removing NO x at the DCC.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

An 8.8 ps RMS Resolution Time-To-Digital Converter Implemented in a 60 nm FPGA with Real-Time Temperature Correction

This paper presented a non-uniform multiphase (NUMP) time-to-digital converter (TDC) implemented in a field-programmable gate array (FPGA) with real-time automatic temperature compensation. NUMP-TDC is a novel, low-cost, high-performance TDC that has achieved an excellent performance in Altera Cyclone V FPGA. The root mean square (RMS) for the intrinsic timing resolution was 2.3 ps. However, the propagation delays in the delay chain of some FPGAs (for example, the Altera Cyclone 10 LP) vary significantly as the temperature changes. Thus, the timing performances of NUMP-TDCs implemented in those FPGAs are significantly impacted by temperature fluctuations. In this study, a simple method was developed to monitor variations in propagation delays using two registers deployed at both ends of the delay chain and compensate for changes in propagation delay using a look-up table (LUT). When the variations exceeded a certain threshold, the LUT for the delay correction was updated, and a bin-by-bin correction was launched. Using this correction approach, a resolution of 8.8 ps RMS over a wide temperature range (5 °C to 80 °C) had been achieved in a NUMP-TDC implemented in a Cyclone 10 LP FPGA.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2017

Impact of a Regional Drought on Terrestrial Carbon Fluxes and Atmospheric Carbon: Results from a Coupled Carbon Cycle Model

Understanding the underlying processes that control the carbon cycle is key to predicting future global change. Much of the uncertainty in the magnitude and variability of the atmospheric carbon dioxide (CO2) stems from uncertainty in terrestrial carbon fluxes, and the relative impacts of temperature and moisture variations on regional and global scales are poorly understood. Here we investigate the impact of a regional drought on terrestrial carbon fluxes and CO2 mixing ratios over North America using the NASA Goddard Earth Observing System (GEOS) Model. Results show a sequence of changes in carbon fluxes and atmospheric CO2, induced by the drought. The relative contributions of meteorological changes to the neighboring carbon dynamics are also presented. The coupled modeling approach allows a direct quantification of the impact of the regional drought on local and proximate carbon exchange at the land surface via the carbon-water feedback processes.

CO↗
NASA NTRS2018

Assimilating GCOM-W AMSR2 Radiance Data in Future GEOS Reanalysis

Surface and atmospheric radiation are being measured by space-borne conical scanning microwave radiometers with high accuracy and spatial resolution since 1980s'. These radiometers include Special Sensor Microwave Imager (SSM/I) onboard various NOAA's polar-orbiting satellites, Special Sensor Microwave Imager Sounder (SSMIS) onboard Defense Meteorological Satellite Program (DMSP) satellites, and Advanced Microwave Scanning Radiometer for EOS (AMSR-E), Advanced Microwave Scanning Radiometer 2 (AMSR2), Tropical Rainfall Measurement Mission (TRMM) Microwave Imager (TMI), and Global Precipitation Measurement (GPM) Microwave Imager (GMI) onboard NASA and JAXA's satellites. Atmospheric temperature, humidity, clouds, and precipitation are retrieved using brightness temperature data at frequencies between 22 GHz – 183 GHz. Some of the brightness temperature and retrieved rain rate data made by these imagers are assimilated in NASA Global Modelling and Assimilation Office (GMAO)'s weather and climate data sets including the Modern-Era Retrospective analysis for Research and Applications (MERRA) and its version 2 (MERRA-2) data sets. However, those radiance data are assimilated with the Goddard Earth Observing System model, version 5 (GEOS-5) only in clear-sky conditions. Recently, we started assimilate GPM/GMI radiance data with GEOS-5's atmospheric data assimilation system GSI under all-sky conditions in order to have better constraints in analyzed hydrological properties. GMAO plans to assimilate more microwave radiometers' brightness temperature data in its analyses. In this talk, we will discuss TMI and AMSR2 data's impact in temperature, humidity, clouds and precipitation under all-sky conditions in future GEOS reanalysis.

Jin, Jianjun↗
NASA NTRS2019

Global Crop Production: Adaptation to Temperature Increase Is Possible by Maintaining the Current Growing Periods

Increasing temperature trends are expected to impact yields of major field crops by affecting various plant processes, such as phenology and growth. However, future projections, especially at the global scale, do not consider any agronomic adaptation in farming practices. We use an ensemble of seven Global Gridded Crop Models (GGCMs) contributing to the AgMIP-Gridded project to quantify the impacts and adaptation potential of field crops under increasing temperature. We study how uniform warming scenarios up to 6 K affect the productivity and growing period duration of five major crops. The design of the experiment aims at understanding adaptation measures targeted to temperature-driven impacts and therefore leaves out changes in any other climate variable. We find that, without adaptation the dominant effect of temperature increase is to shorten the growing period and to reduce yields and production, consistently across crops and regions. We then test the potential of two agronomic measures to contrast warming-induced yield reduction, assuming that (i) cultivars with adjusted phenology would be used to regain the reference growing period duration; (ii) rainfed systems would be converted to irrigated. Despite substantial uncertainties in model parametrization and little agreement in spatial patterns, at the global aggregation, model results are robust. We find that up to 3 K of temperature increase, production losses could be fully compensated by maintaining the original crop growing period. Irrigation would also compensate production losses, but would not reduce the temperature impacts. Across regions, the model ensemble estimates larger adaptation potentials from unchanged growing periods in continental and temperate regions, than in tropical and arid regions, where also irrigation has respectively little effects and availability.

Irrigation↗
NASA NTRS1976

Effective mie-scattering and CO2 absorption in the dust-laden Martian atmosphere and its impact on radiative-convective temperature changes in the lower scale heights

A time dependent computer model of radiative-convective-conductive heat transfer in the Martian ground-atmosphere system was refined by incorporating an intermediate line strength CO2 band absorption which together with the strong-and weak-line approximation closely simulated the radiative transmission through a vertically inhomogeneous stratification. About 33,000 CO2 lines were processed to cover the spectral range of solar and planetary radiation. Absorption by silicate dust particulates, was taken into consideration to study its impact on the ground-atmosphere temperature field as a function of time. This model was subsequently attuned to IRIS, IR-radiometric and S-band occultation data. Satisfactory simulations of the measured IRIS spectra were accomplished for the dust-free condition. In the case of variable dust loads, the simulations were sufficiently fair so that some inferences into the effect of dust on temperature were justified.

Pallmann, A. J.↗
DOE OSTI2024

Evaluation of Thermal Scattering Law for U 3 Si 2 Using Temperature-Dependent Phonon Density of States

The thermal scattering law for uranium silicide, a candidate material for high-density nuclear fuel, was evaluated from the temperature-dependent phonon density of states obtained using the quasi-harmonic approximation. For uranium silicide model systems of various volumes near the equilibrium volume, Hellmann-Feynman forces were calculated by performing ab initio lattice dynamics simulations based on density functional theory. Subsequently, the quasi-harmonic approximation was applied by interpolating the results of the harmonic approximation for each volume system. As a sensitivity test, the phonon density of states was calculated for the structures with temperature-dependent volumes at 298 K and 1000 K, obtained by the quasi-harmonic approximation, and the corresponding thermal neutron scattering cross section was evaluated. The temperature-dependent volume and heat capacity of uranium silicide obtained by the quasi-harmonic approximation showed reasonable agreement with experimental data while lattice thermal expansion showed deviation from experimental observations. Thermal scattering cross sections evaluated from 0 K and temperature-dependent phonon density of states exhibited differences of up to 4.1% at 1000 K. This study examines the impact of temperature on the thermal scattering law, employing ab initio lattice dynamics simulations through the quasi-harmonic approximation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2000

Predictability of Gaseous Impact Ignition Sensitivity from Autoignition Temperature Data

An analysis of cumulative binomial probabilities for a quantal-type test like ASTM G74 indicates that for a probability of reaction in a single trial of 0.05, the probability of obtaining zero reactions in 20 trials is only approximately 36 percent, Because the lack of precision with the ASTM G74 test logic could be potentially misleading, an investigation was conducted to determine if pneumatic impact sensitivity could be predicted more reliably from other, more precise test methods. Pneumatic impact sensitivity tests were conducted following ASTM G74, but employing more rigorous test logics; autoignition temperature tests were conducted per ASTM G72. Polytetrafluoroethylene (PTFE), Viton A, polyethylene, polyoxymethylene polyamide, and silicone were the polymers used. After a fixed number of pneumatic impact tests was performed at set pressures, a plot of reaction frequency over a 3.4 to 24.1 MPa impact pressure range indicated that PTFE, Viton A, and silicone would outperform other polymers. The 50 percent pneumatic impact reactivity level was determined with the Bruceton test method. The data obtained resulted in a strong correlation between the 50 percent reactivity level and the autoignition temperature of polymers, indicating similar ignition mechanisms.

Hirsh, David↗
DOE OSTI2022

The Gaussian nature of the band-edge of ZnO microcrystalline thin films

A straightforward analytical approach based on the derivative of the absorption coefficient is presented, which enables probing the nature of the band edge (BE) of ZnO microcrystalline films. The study was conducted via transmission experiments at temperatures of 77–532 K and repeated for samples annealed up to 1073 K. It was found that the derivative of the natural log of the BE absorption coefficient resulted in a Gaussian function. The Gaussian linewidth is used in the electron–phonon (e–p) interaction model to characterize the defect-state of the films. The BE of the as-grown film was found to exhibit no thermal dependence and no e–p coupling, indicative of a disordered crystal. Upon annealing and improvement of the film quality, the thermal phonons became more activated, but only above room temperature with a phonon energy of ~75 meV, while up to room temperature, the impact of phonons on the BE is insignificant. A disorder–order transition was determined to take place at an annealing temperature of ~673 K. X-ray diffraction concurs with these results. The study indicates that the prevalent defects are of structural nature due to the inherent granular morphology of the films. This defect was found to dominate the behavior of the BE even at the elevated temperature regime rather than thermal phonons.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Temperature and Density on the Forsterite Liquid‐Vapor Phase Boundary

Abstract The physical processes during planet formation span a large range of pressures and temperatures. Giant impacts, such as the one that formed the Moon, achieve peak pressures of 100s of GPa. The peak shock states generate sufficient entropy such that subsequent decompression to low pressures intersects the liquid‐vapor phase boundary. The entire shock‐and‐release thermodynamic path must be calculated accurately in order to predict the post‐impact structures of planetary bodies. Forsterite (Mg 2 SiO 4 ) is a commonly used mineral to represent the mantles of differentiated bodies in hydrocode models of planetary collisions. Here, we performed shock experiments on the Sandia Z Machine to obtain the density and temperature of the liquid branch of the liquid‐vapor phase boundary of forsterite. This work is combined with previous work constraining pressure, density, temperature, and entropy of the forsterite principal Hugoniot. We find that the vapor curves in previous forsterite equation of state models used in giant impacts vary substantially from our experimental results, and we compare our results to a recently updated equation of state. We have also found that due to under‐predicted entropy production on the principal Hugoniot and elevated temperatures of the liquid vapor phase boundary of these past models, past impact studies may have underestimated vapor production. Furthermore, our results provide experimental support to the idea that giant impacts can transform much of the mantles of rocky planets into supercritical fluids.

58 GEOSCIENCES↗
NASA NTRS1992

Electron-impact vibrational relaxation in high-temperature nitrogen

Vibrational relaxation process of N2 molecules by electron-impact is examined for the future planetary entry environments. Multiple-quantum transitions from excited states to higher/lower states are considered for the electronic ground state of the nitrogen molecule N2 (X 1Sigma-g(+)). Vibrational excitation and deexcitation rate coefficients obtained by computational quantum chemistry are incorporated into the 'diffusion model' to evaluate the time variations of vibrational number densities of each energy state and total vibrational energy. Results show a non-Boltzmann distribution of number densities at the earlier stage of relaxation, which in turn suppresses the equilibrium process but affects little the time variation of total vibrational energy. An approximate rate equation and a corresponding relaxation time from the excited states, compatible with the system of flow conservation equations, are derived. The relaxation time from the excited states indicates the weak dependency of the initial vibrational temperature. The empirical curve-fit formula for the improved e-V relaxation time is obtained.

Lee, Jong-Hun↗
DOE OSTI2020

CheKiPEUQ Intro 2: Harnessing Uncertainties from Data Sets, Bayesian Design of Experiments in Chemical Kinetics**

When choosing experimental conditions, Bayesian statistical tools can predict the experimental choices which will yield the highest information gain. Experimental choices could be temperature, pressure, reaction time, number of measurements, reactor volume, etc.. Three example analyses are presented here, each using the software Chemical Kinetics Parameter Estimation and Uncertainty Quantification (CheKiPEUQ). Information gain is a measure of reduction of uncertainty in a model's parameters. The three chemical system examples presented each illustrate Bayesian Design of Experiments using information gain. In the first chemical example, temperature selection impacts the information gain for the free energy of reaction in a two-component equilibrium reaction. In the second example, temperature and pressure are explored for a competitive adsorption Langmuir replacement reaction system. Finally, the third example is a catalytic membrane reactor which is a culmination of the previous examples. The catalytic membrane reactor has a complex and nonlinear response in the observables which is solved by numerical evaluation. In the three examples, the experimental conditions are treated as design variables for maximizing information gain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The effect of temperature on photosystem II efficiency across plant functional types and climate

Modeling terrestrial gross primary productivity (GPP) is central to predicting the global carbon cycle. Much interest has been focused on the environmentally induced dynamics of photosystem energy partitioning and how improvements in the description of such dynamics assist the prediction of light reactions of photosynthesis and therefore GPP. The maximum quantum yield of photosystem II (Φ PSIImax ) is a key parameter of the light reactions that influence the electron transport rate needed for supporting the biochemical reactions of photosynthesis. Φ PSIImax is generally treated as a constant in biochemical photosynthetic models even though a constant Φ PSIImax is expected only for non-stressed plants. We synthesized reported Φ PSIImax values from pulse-amplitude-modulated fluorometry measurements in response to variable temperatures across the globe. We found that Φ PSIImax is strongly affected by prevailing temperature regimes with declined values in both hot and cold conditions. To understand the spatiotemporal variability in Φ PSIImax , we analyzed the temperature effect on Φ PSIImax across plant functional type (PFT) and habitat climatology. The analysis showed that temperature's impact on Φ PSIImax is shaped more by climate than by PFT for plants with broad latitudinal distributions or in regions with extreme temperature variability. There is a trade-off between the temperature range within which Φ PSIImax remains maximal and the overall rate of decline of Φ PSIImax outside the temperature range such that species cannot be simultaneously tolerant and resilient to extreme temperatures. Our study points to a quantitative approach for improving electron transport and photosynthetic productivity modeling under changing climates at regional and global scales.

54 ENVIRONMENTAL SCIENCES↗