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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Predicting Biological Cleanliness: An Empirical Bayes Approach for Spacecraft Bioburden Accounting

To comply with the international planetary protection policy set forth by the Committee on Space Research and NASA Agency level requirements, spacecraft destined to biologically sensitive planetary bodies have to minimize terrestrial biological contamination. Analysis, testing and inspection are the standard forward verification activities that are used to demonstrate compliance with the biological contamination requirements. For testing of spacecraft surface areas, a swab or wipe sample is collected from surfaces prior to last access and subsequently processed in the lab using NASA Approved Planetary Protection Methods for Culture Based Assays. Raw data resulting from this assay is then statistically treated employing a mathematical paradigm stemming from the 1970’s Viking Lander Project to generate the bioburden density and total microbial bioburden present. This standard approach arbitrarily accounts for error and provides an upper conservative bound as it reports the maximum number of spores estimated to be present on flight hardware surfaces. A bioburden density estimate factors in the following variables: the observed bioburden count, representative volume processed, sampling efficiencies. Notably, to account for error in the approach, a 0 observed count is arbitrarily changed to a count of 1 for each hardware grouping. The data generated by spacecraft bioburden verification campaigns in the past have resulted in <80% of wipes and <90% of swabs containing a bioburden count of 0. As such, having a robust and well documented statistical approach for dealing with the probability of low incident rates is necessary to be able to estimate spacecraft bioburden. Being able to statistically describe the bioburden distribution and associated confidence level is a gamechanger for the development of bioburden allocations during mission design and will allow for tighter management of risk throughout spacecraft build. Thus, Empirical Bayes statistical approach was evaluated to estimate the microbial bioburden on spacecraft to mitigate the aforementioned mathematical concerns and provide a probabilistic bioburden distribution of the flight hardware surface. For application of this approach to performing bioburden calculations, a range of non-informative prior assumptions on hardware surfaces are explored for Bayesian analyses while informative priors using posterior distributions from prior assays are utilized for Empirical Bayes analyses. Several non-informative priors are currently under investigation to assess fitness including use of these priors to serve as a foundation to build off of NASA specification values or a basis of risk to account for unknowns during the integration and testing process. Informative priors under consideration are generated using sampled bioburden values from hardware originating within like processing environments (e.g. vendor cleaning process or similar assembly process), temporal spacecraft status events as a prediction for hardware cleanliness of future samples, and heritage system bioburden actuals to predict allocation for subsequent missions. Informative priors and probabilistic bioburden distributions are then validated using data sets from the Mars Exploration Rover, Mars Science Laboratory, and InSight missions. Using Empirical Bayes approach to generate a probabilistic bioburden distribution as demonstrated through mission use cases provides a valid approach for use in the end-to-end requirements verification process.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Payload concepts for investigations of electrostatic dust motion on the lunar surface

Significant experimental and computational investigations have explored the feasibility of electrostatically-motivated dust motion on the lunar surface. The motion of lunar dust influences our understanding of the evolution of the surface and may also present a hazard to future exploration vehicles and astronauts. The possibility of a sustained exploration presence on the lunar surface opens the door to long-term experiments on the lunar surface, akin to the science facilities on the International Space Station. We have identified four measurements/observations that would significantly advance our understanding of dust-plasma interactions on the lunar surface. In this context, we provide conceptual designs for payloads to obtain these observations: a Langmuir probe, dust deposit witness plate, regolith charge measurement instrument, and cameras to look for evidence of horizon glow. These payloads could deploy independently and sequentially, or together as a suite. The proposed payloads would provide key observations that would inform future modeling efforts and direct future in situ experiments to understand the dust-plasma environment, both for planetary science and spacecraft design applications.

42 ENGINEERING↗
DOE OSTI2024

Bayesian Framework for Bioburden Density Estimation in Planetary Protection

To comply with the international planetary protection policy set forth by the Committee on Space Research and NASA Agency level requirements, spacecraft destined to biologically sensitive planetary bodies have to minimize terrestrial biological contamination. Analysis, testing and inspection are the standard forward verification activities that are used to demonstrate compliance with the biological contamination requirements. For testing of spacecraft surface areas, a swab or wipe sample is collected from surfaces prior to last access and subsequently processed in the lab using NASA Approved Planetary Protection Methods for Culture Based Assays. Raw data resulting from this assay is then statistically treated employing a mathematical paradigm stemming from the 1970’s Viking Lander Project to generate the bioburden density and total microbial bioburden present. This standard approach arbitrarily accounts for error and provides an upper conservative bound as it reports the maximum number of spores estimated to be present on flight hardware surfaces. A bioburden density estimate factors in the following variables: the observed bioburden count, representative volume processed, sampling efficiencies. Notably, to account for error in the approach, a 0 observed count is arbitrarily changed to a count of 1 for each hardware grouping. The data generated by spacecraft bioburden verification campaigns in the past have resulted in <80% of wipes and <90% of swabs containing a bioburden count of 0. As such, having a robust and well documented statistical approach for dealing with the probability of low incident rates is necessary to be able to estimate spacecraft bioburden. Being able to statistically describe the bioburden distribution and associated confidence level is a gamechanger for the development of bioburden allocations during mission design and will allow for tighter management of risk throughout spacecraft build. Thus, Empirical Bayes statistical approach was evaluated to estimate the microbial bioburden on spacecraft to mitigate the aforementioned mathematical concerns and provide a probabilistic bioburden distribution of the flight hardware surface. For application of this approach to performing bioburden calculations, a range of non-informative prior assumptions on hardware surfaces are explored for Bayesian analyses while informative priors using posterior distributions from prior assays are utilized for Empirical Bayes analyses. Several non-informative priors are currently under investigation to assess fitness including use of these priors to serve as a foundation to build off of NASA specification values or a basis of risk to account for unknowns during the integration and testing process. Informative priors under consideration are generated using sampled bioburden values from hardware originating within like processing environments (e.g. vendor cleaning process or similar assembly process), temporal spacecraft status events as a prediction for hardware cleanliness of future samples, and heritage system bioburden actuals to predict allocation for subsequent missions. Informative priors and probabilistic bioburden distributions are then validated using data sets from the Mars Exploration Rover, Mars Science Laboratory, and InSight missions. Using Empirical Bayes approach to generate a probabilistic bioburden distribution as demonstrated through mission use cases provides a valid approach for use in the end-to-end requirements verification process.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Ultraviolet spectroscopy of pressurized and supercritical carbon dioxide

Abstract Carbon dioxide (CO 2 ) is prevalent in planetary atmospheres and sees use in a variety of industrial applications. Despite its ubiquitous nature, its photochemistry remains poorly understood. In this work we explore the density dependence of pressurized and supercritical CO 2 electronic absorption spectra by vacuum ultraviolet spectroscopy over the wavelength range 1455-2000 Å. We show that the lowest absorption band transition energy is unaffected by a density increase up to and beyond the thermodynamic critical point (137 bar, 308 K). However, the diffuse vibrational structure inherent to the spectrum gradually decreases in magnitude. This effect cannot be explained solely by collisional broadening and/or dimerization. We suggest that at high densities close proximity of neighboring CO 2 molecules with a variety of orientations perturbs the multiple monomer electronic state potential energy surfaces, facilitating coupling between binding and dissociative states. We estimate a critical radius of ~4.1 Å necessary to cause such perturbations.

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

A Uniform Analysis of Debris Disks with the Gemini Planet Imager. I. An Empirical Search for Perturbations from Planetary Companions in Polarized Light Images

The Gemini Planet Imager (GPI) has excelled in imaging debris disks in the near-infrared. The GPI Exoplanet Survey imaged 24 debris disks in polarized H-band light, while other programs observed half of these disks in polarized J and/or K1 bands. Using these data, we present a uniform analysis of the morphology of each disk to find asymmetries suggestive of perturbations, particularly those due to planet–disk interactions. The multiwavelength surface brightness, disk color, and geometry permit the identification of any asymmetries such as warps or disk offsets from the central star. We find that 19 of the disks in this sample exhibit asymmetries in surface brightness, disk color, disk geometry, or a combination of the three, suggesting that for this sample, perturbations, as seen in scattered light, are common. The relationship between these perturbations and potential planets in the system is discussed. We also explore correlations among stellar temperatures, ages, disk properties, and observed perturbations. We find significant trends between the vertical aspect ratio and the stellar temperature, disk radial extent, and the dust grain size distribution power law, q. We also confirm a trend between the disk color and stellar effective temperature, where the disk becomes increasingly red/neutral with increasing temperature. Such results have important implications for the evolution of debris disk systems around stars of various spectral types.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

How to create an artificial magnetosphere for Mars

If humanity is ever to consider substantial, long-term colonization of Mars, the resources needed are going to be extensive. For a long-term human presence on Mars to be established, serious thought would need to be given to terraforming the planet. One major requirement for such terraforming is having the protection of a planetary magnetic field - which Mars currently does not have. Here, the Earth's magnetosphere helps protect the planet from the potential sterilizing effects of cosmic rays and also helps retain the atmosphere, which would otherwise by stripped by large solar storms as they pass over the planet. Mars does have small patches of remnant surface magnetic field, but these are localized in the southern hemisphere and are not of sufficient size or magnitude to protect the planet or a colony.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Seismic constraints from a Mars impact experiment using InSight and Perseverance

NASA’s InSight (Interior Exploration using Seismic Investigations, Geodesy and Heat Transport) mission has operated a sophisticated suite of seismology and geophysics instruments on the surface of Mars since its arrival in 2018. On 18 February 2021, we attempted to detect the seismic and acoustic waves produced by the entry, descent and landing of the Perseverance rover using the sensors onboard the InSight lander. Similar observations have been made on Earth using data from both crewed and uncrewed spacecraft, and on the Moon during the Apollo era, but never before on Mars or another planet. This was the only seismic event to occur on Mars since InSight began operations that had an a priori known and independently constrained timing and location. It therefore had the potential to be used as a calibration for other marsquakes recorded by InSight. Here we report that no signal from Perseverance’s entry, descent and landing is identifiable in the InSight data. Nonetheless, measurements made during the landing window enable us to place constraints on the distance–amplitude relationships used to predict the amplitude of seismic waves produced by planetary impacts and place in situ constraints on Martian impact seismic efficiency (the fraction of the impactor kinetic energy converted into seismic energy).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Vertical canopy gradients of respiration drive plant carbon budgets and leaf area index

Despite its importance for determining global carbon fluxes, leaf respiration remains poorly constrained in land surface models (LSMs). We tested the sensitivity of the Energy Exascale Earth System Model Land Model – Functionally Assembled Terrestrial Ecosystem Simulator (ELM-FATES) to variation in the canopy gradients of leaf maintenance respiration (R dark ). We ran global and point simulations varying the canopy gradient of R dark to explore the impacts on forest structure, composition, and carbon cycling. In global simulations, steeper canopy gradients of R dark lead to increased understory survival and leaf biomass. Leaf area index (LAI) increased up to 77% in tropical regions compared with the default parameterization, improving alignment with remotely sensed benchmarks. Global vegetation carbon varied from 308 Pg C to 449 Pg C across the ensemble. In tropical forest simulations, steeper gradients of R dark had a large impact on successional dynamics. Results show the importance of canopy gradients in leaf traits and fluxes for determining plant carbon budgets and emergent ecosystem properties such as competitive dynamics, LAI, and vegetation carbon. The high-model sensitivity to canopy gradients in R dark highlights the need for more observations of how leaf traits and fluxes vary along light micro-environments to inform critical dynamics in LSMs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Improved Representation of Horizontal Variability and Turbulence in Mesoscale Simulations of an Extended Cold-Air Pool Event

Abstract Cold-air pools (CAPs), or stable atmospheric boundary layers that form within topographic basins, are associated with poor air quality, hazardous weather, and low wind energy output. Accurate prediction of CAP dynamics presents a challenge for mesoscale forecast models in part because CAPs occur in regions of complex terrain, where traditional turbulence parameterizations may not be appropriate. This study examines the effects of the planetary boundary layer (PBL) scheme and horizontal diffusion treatment on CAP prediction in the Weather Research and Forecasting (WRF) Model. Model runs with a one-dimensional (1D) PBL scheme and Smagorinsky-like horizontal diffusion are compared with runs that use a new three-dimensional (3D) PBL scheme to calculate turbulent fluxes. Simulations are completed in a nested configuration with 3-km/750-m horizontal grid spacing over a 10-day case study in the Columbia River basin, and results are compared with observations from the Second Wind Forecast Improvement Project. Using event-averaged error metrics, potential temperature and wind speed errors are shown to decrease both with increased horizontal grid resolution and with improved treatment of horizontal diffusion over steep terrain. The 3D PBL scheme further reduces errors relative to a standard 1D PBL approach. Error reduction is accentuated during CAP erosion, when turbulent mixing plays a more dominant role in the dynamics. Last, the 3D PBL scheme is shown to reduce near-surface overestimates of turbulence kinetic energy during the CAP event. The sensitivity of turbulence predictions to the master length-scale formulation in the 3D PBL parameterization is also explored. Significance Statement In this article, we demonstrate how a new framework for modeling atmospheric turbulence improves cold pool predictions, using a case study from January 2017 in the Columbia River basin (U.S. Pacific Northwest). Cold pools are regions of cold, stagnant air that form within valleys or basins, and improved forecasts could help to mitigate the risks they pose to air quality, transportation, and wind energy production. For the chosen case study, our tests show a reduction in temperature and wind speed errors by up to a factor of 2–3 relative to standard model options. These results strongly motivate continued development of the framework as well as its application to other complex weather events.

17 WIND ENERGY↗
DOE OSTI2022

Standardized multi-omics of Earth’s microbiomes reveals microbial and metabolite diversity

Despite advances in sequencing, lack of standardization makes comparisons across studies challenging and hampers insights into the structure and function of microbial communities across multiple habitats on a planetary scale. Here we present a multi-omics analysis of a diverse set of 880 microbial community samples collected for the Earth Microbiome Project. We include amplicon (16S, 18S, ITS) and shotgun metagenomic sequence data, and untargeted metabolomics data (liquid chromatography-tandem mass spectrometry and gas chromatography mass spectrometry). We used standardized protocols and analytical methods to characterize microbial communities, focusing on relationships and co-occurrences of microbially related metabolites and microbial taxa across environments, thus allowing us to explore diversity at extraordinary scale. In addition to a reference database for metagenomic and metabolomic data, we provide a framework for incorporating additional studies, enabling the expansion of existing knowledge in the form of an evolving community resource. We demonstrate the utility of this database by testing the hypothesis that every microbe and metabolite is everywhere but the environment selects. Our results show that metabolite diversity exhibits turnover and nestedness related to both microbial communities and the environment, whereas the relative abundances of microbially related metabolites vary and co-occur with specific microbial consortia in a habitat-specific manner. We additionally show the power of certain chemistry, in particular terpenoids, in distinguishing Earth’s environments (for example, terrestrial plant surfaces and soils, freshwater and marine animal stool), as well as that of certain microbes including Conexibacter woesei (terrestrial soils), Haloquadratum walsbyi (marine deposits) and Pantoea dispersa (terrestrial plant detritus). This Resource provides insight into the taxa and metabolites within microbial communities from diverse habitats across Earth, informing both microbial and chemical ecology, and provides a foundation and methods for multi-omics microbiome studies of hosts and the environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Accretion Properties of PDS 70b with MUSE

We report a new evaluation of the accretion properties of PDS 70b obtained with the Very Large Telescope/Multi Unit Spectroscopic Explorer. The main difference from the previous studies of Haffert et al. and Aoyama & Ikoma is in the mass accretion rate. Simultaneous multiple line observations, such as Hα and Hβ, can better constrain the physical properties of an accreting planet. While we clearly detected Hα emissions from PDS 70b, no Hβ emissions were detected. We estimate the line flux of Hβ with a 3σ upper limit to be 2.3 × 10{sup −16} erg s{sup −1} cm{sup −2}. The flux ratio F {sub Hβ}/F {sub Hα} for PDS 70b is <0.28. Numerical investigations by Aoyama et al. suggest that F {sub Hβ}/F {sub Hα} should be close to unity if the extinction is negligible. We attribute the reduction of the flux ratio to the extinction, and estimate the extinction of Hα (A {sub Hα}) for PDS 70b to be >2.0 mag using the interstellar extinction value. By combining with the Hα linewidth and the dereddening line luminosity of Hα, we derive the PDS 70b mass accretion rate to be ≳5 × 10{sup −7} M {sub Jup} yr{sup −1}. The PDS 70b mass accretion rate is an order of magnitude larger than that of PDS 70. We found that the filling factor f {sub f} (the fractional area of the planetary surface emitting Hα) is ≳0.01, which is similar to the typical stellar value. The small value of f {sub f} indicates that the Hα emitting areas are localized at the surface of PDS 70b.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

High-resolution analysis of clay minerals and amorphous materials in martian analog environments

Mudrocks and mud-sized sediments (i.e., silt to clay) dominate the surface of Earth and Mars. These fine-grained sediments preserve a rich history of sedimentary processes from source to sink and shed light on ancient climates. However, both the physical and chemical nature of these materials make them difficult to fully characterize with traditional laboratory techniques. Here, we explore a cross-disciplinary and high-resolution approach using synchrotron radiation for X-ray diffraction, pair distribution function analysis, and submicrometer-scale X-ray fluorescence, combined with transmission electron microscopy, to better understand the nanostructure and composition of mud-sized sediments from a glacio-fluvial watershed in southwest Iceland. Our results demonstrate that sediments in the cold and wet climate of Iceland are more altered than previously thought, as evidenced by the identification of kaolinite and mixed-layer kaolinite-smectite. Additionally, sediments are enriched in amorphous materials and nanocrystalline phases, as determined from grain morphologies and compositions consistent with allophane, hisingerite, ferrihydrite, and halloysite. These alteration products are present as intimate mixtures that vary across depositional sites, demonstrating the dynamic nature of the secondary assemblage from source to sink. This work has implications for Mars, where, for example, basalt-sourced sedimentary rocks from Gale crater are abundant in clay minerals and amorphous materials. Finally, this work underpins the importance of using high-resolution techniques, a coordinated methodology, and developing innovative approaches for future planetary sample return missions (e.g., Mars sample return).

36 MATERIALS SCIENCE↗
DOE OSTI2021

On the estimation of boundary layer heights: a machine learning approach

Abstract. The planetary boundary layer height (zi) is a key parameter used in atmospheric models for estimating the exchange of heat, momentum, and moisture between the surface and the free troposphere. Near-surface atmospheric and subsurface properties (such as soil temperature, relative humidity, etc.) are known to have an impact on zi. Nevertheless, precise relationships between these surface properties and zi are less well known and not easily discernible from the multi-year dataset. Machine learning approaches, such as random forest (RF), which use a multi-regression framework, help to decipher some of the physical processes linking surface-based characteristics to zi. In this study, a 4-year dataset from 2016 to 2019 at the Southern Great Plains site is used to develop and test a machine learning framework for estimating zi. Parameters derived from Doppler lidars are used in combination with over 20 different surface meteorological measurements as inputs to a RF model. The model is trained using radiosonde-derived zi values spanning the period from 2016 through 2018 and then evaluated using data from 2019. Results from 2019 showed significantly better agreement with the radiosonde compared to estimates derived from a thresholding technique using Doppler lidars only. Noteworthy improvements in daytime zi estimates were observed using the RF model, with a 50 % improvement in mean absolute error and an R2 of greater than 85 % compared to the Tucker method zi. We also explore the effect of zi uncertainty on convective velocity scaling and present preliminary comparisons between the RF model and zi estimates derived from atmospheric models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Earthquake detection in a simulated lunar regolith using distributed acoustic sensing

Current models of inner lunar geology have largely been inferred from the seismic experiments and observations performed during the Apollo missions that comprised a relatively small number of seismic instruments. Refining constraints on fundamental lunar relationships such as crust-mantle and mantle-core boundaries in the future will require seismic arrays spanning larger epicentral distances. A promising technology for installing dense seismic arrays with minimal human effort is distributed acoustic sensing (DAS), an approach that allows a single length of fiber optic cable to act as hundreds or thousands of sensors when coupled with a DAS interrogator. While terrestrial uses of DAS technology for seismic monitoring rely on burying the cable to maximize fidelity of seismic signal transmission to the fiber, digging meters of trench to bury optical fiber on lunar or planetary surfaces is logistically infeasible. To evaluate DAS signal attenuation due to surface deployment of cable in lunar regolith, we completed earthquake detection analyses that evaluated the sensitivity of an optic-fiber DAS system to seismic signals at different burial depths. We deployed a single-mode fiber in a 10-m open-bottom wooden box filled with a lunar regolith simulant (LRS) with fiber buried at different depths within the LRS and recorded signals for four regional and local earthquakes. The results were used to identify and evaluate signal attenuation in surface-deployed fiber compared to buried fiber in the LRS. Burial depth responses to active-source signals were also evaluated similar to previous studies characterizing DAS sensitivity of surface-deployed fiber. Atmospheric noise was minimal as the cable was deployed in an indoor environment; however, where observed, atmospheric and anthropogenic noise was filtered out using the same bandpass filtering used to identify earthquake events. We found that signal attenuation of the surface-deployed fiber compared to buried fiber was relatively high in active-source experiments but was not consistently observed in earthquake signals. That burial depth is not highly correlated to attenuation of the observed earthquake signals indicates that in a noise-limited environment, placing DAS-interrogated fiber directly at the regolith surface may be a promising deployment strategy to consider for sensing remote seismic signals during lunar exploration.

58 GEOSCIENCES↗
DOE OSTI2021

Evolving CO 2 rather than SST leads to a factor of ten decrease in GCM convergence time

The high computational cost of Global Climate Models (GCMs) is a problem that limits their use in many areas. Recently an inverse climate modeling (InvCM) method, which fixes the global mean sea surface temperature (SST) and evolves the CO 2 mixing ratio to equilibrate climate, has been implemented in a cloud resolving model. In this paper, we apply InvCM to ExoCAM GCM aquaplanet simulations, allowing the SST pattern to evolve while maintaining a fixed global-mean SST. We find that InvCM produces the same climate as normal slab-ocean simulations but converges an order of magnitude faster. We then use InvCM to calculate the equilibrium CO 2 for SSTs ranging from 290 K to 340 K at 1 K intervals and reproduce the large increase in climate sensitivity at an SST of about 315 K at much higher temperature resolution. The speedup provided by InvCM could be used to equilibrate GCMs at higher spatial resolution or to perform broader parameter space exploration in order to gain new insight into the climate system. Additionally, InvCM could be used to find unstable and hidden climate states, and to find climate states close to bifurcations such as the runaway greenhouse transition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Climatology of Cloud‐Land‐Surface Coupling Across Different ARM Sites

Land-atmosphere interactions play a critical role in the evolution and formation of low-level clouds. The different states of coupling between low-level clouds and the surface are uncertain, primarily over continental regions, where complex thermodynamics complicates their investigation. This study uses observations from the Atmospheric Radiation Measurement User Facility to explore cloud-surface coupling and perform a climatological analysis of this interaction in five countries across three continents. The results reveal consistent coupling thresholds and average percentages across the five sites, with coupled clouds accounting for 66% of the cases and decoupled clouds for 34%. Thermodynamic and dynamic evaluations show distinct differences between coupled and decoupled clouds. Coupled clouds are characterized by humid environments, in which vertical motions connect the surface and lower atmosphere to the cloud base, conditions that favor the formation of boundary layer clouds. Decoupled clouds prefer to occur in a drier and colder environment with vertical motions inside the boundary layer being detached from the cloud base, under which boundary layer clouds are hard to form. Coupled clouds peak during warmer hours and seasons, and vice versa for decoupled clouds. This study underscores the complexity of cloud-land-surface interactions and paves the way for further investigations into cloud formation and evolution under different atmospheric environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A crossed molecular beams and computational study on the unusual reactivity of banana bonds of cyclopropane (c-C 3 H 6 ; X 1 A$^{'}_{1}$ ) through insertion by ground state carbon atoms (C( 3 P j ))

The mechanism and chemical dynamics of the reaction of ground electronic state atomic carbon C( 3 P j ) with cyclopropane c-C 3 H 6 (X 1 A$^{'}_{1}$) have been explored by combining crossed molecular beams experiments with electronic structure calculations of the pertinent triplet C 4 H 6 potential energy surface and statistical computations of product branching ratios under single-collision conditions. The experimental findings suggest that the reaction proceeds via indirect scattering dynamics through triplet C 4 H 6 reaction intermediate(s) leading to C 4 H 5 product(s) plus atomic hydrogen via a tight exit transition state, with the overall reaction exoergicity evaluated as 231 ± 52 kJ mol –1 . The calculations indicate that C( 3 P j ) can easily insert into one of the three equivalent C–C ‘banana’ bonds of cyclopropane overcoming a low barrier of only 2 kJ mol –1 following the formation of a van der Waals reactant complex stabilized by 15 kJ mol –1 . The carbon atom insertion into one of the six C–H bonds is also feasible via a slightly higher barrier of 5 kJ mol –1 . Here, these results highlight an unusual reactivity of cyclopropane's banana C–C bonds, which behave more like unsaturated C–C bonds with a π-character than saturated σ C–C bonds, which are known to be generally unreactive toward the ground electronic state atomic carbon such as in ethane (C 2 H 6 ). The statistical theory predicts the overall product branching ratios at the experimental collision energy as 50% for 1-butyn-4-yl, 33% for 1,3-butadien-2-yl, i-C 4 H 5 , and 11% for 1,3-butadien-1-yl, n-C 4 H 5 , with i-C 4 H 5 (230 kJ mol –1 below the reactants) favored by the C–C insertion providing the best match with the experimentally observed reaction exoergicity. The C( 3 P j ) + c-C 3 H 6 reaction is predicted to be a source of C 4 H 5 radicals under the conditions where its low entrance barriers can be overcome, such as in planetary atmospheres or in circumstellar envelopes but not in cold molecular clouds. Both i- and n-C 4 H 5 can further react with acetylene eventually producing the first aromatic ring and hence, the reaction of the atomic carbon with c-C 3 H 6 can be considered as an initial step toward the formation of benzene.

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

The First Habitable-zone Earth-sized Planet from TESS. III. Climate States and Characterization Prospects for TOI-700 d

We present self-consistent three-dimensional climate simulations of possible habitable states for the newly discovered habitable-zone Earth-sized planet TOI-700 d. We explore a variety of atmospheric compositions, pressures, and rotation states for both ocean-covered and completely desiccated planets in order to assess the planet’s potential for habitability. For all 20 of our simulated cases, we use our climate model outputs to synthesize transmission spectra, combined-light spectra, and integrated broadband phase curves. These climatologically informed observables will help the community assess the technological capabilities necessary for future characterization of this planet—as well as similar transiting planets discovered in the future—and will provide a guide for distinguishing possible climate states if one day we do obtain sensitive spectral observations of a habitable planet around an M star. We find that TOI-700 d is a strong candidate for a habitable world and can potentially maintain temperate surface conditions under a wide variety of atmospheric compositions. Unfortunately, the spectral feature depths from the resulting transmission spectra and the peak flux and variations from our synthesized phase curves for TOI-700 d do not exceed 10 ppm. This will likely prohibit the James Webb Space Telescope from characterizing its atmosphere; however, this motivates the community to invest in future instrumentation that perhaps can one day reveal the true nature of TOI-700 d and to continue to search for similar planets around less distant stars.

79 ASTRONOMY AND ASTROPHYSICS↗