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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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186 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Soil Moisture Active Passive Mission L4_C Data Product Assessment (Version 2 Validated Release)

The SMAP satellite was successfully launched January 31st 2015, and began acquiring Earth observation data following in-orbit sensor calibration. Global data products derived from the SMAP L-band microwave measurements include Level 1 calibrated and geolocated radiometric brightness temperatures, Level 23 surface soil moisture and freezethaw geophysical retrievals mapped to a fixed Earth grid, and model enhanced Level 4 data products for surface to root zone soil moisture and terrestrial carbon (CO2) fluxes. The post-launch SMAP mission CalVal Phase had two primary objectives for each science product team: 1) calibrate, verify, and improve the performance of the science algorithms, and 2) validate accuracies of the science data products as specified in the L1 science requirements. This report provides analysis and assessment of the SMAP Level 4 Carbon (L4_C) product pertaining to the validated release. The L4_C validated product release effectively replaces an earlier L4_C beta-product release (Kimball et al. 2015). The validated release described in this report incorporates a longer data record and benefits from algorithm and CalVal refinements acquired during the SMAP post-launch CalVal intensive period. The SMAP L4_C algorithms utilize a terrestrial carbon flux model informed by SMAP soil moisture inputs along with optical remote sensing (e.g. MODIS) vegetation indices and other ancillary biophysical data to estimate global daily net ecosystem CO2 exchange (NEE) and component carbon fluxes for vegetation gross primary production (GPP) and ecosystem respiration (Reco). Other L4_C product elements include surface (10 cm depth) soil organic carbon (SOC) stocks and associated environmental constraints to these processes, including soil moisture and landscape freeze/thaw (FT) controls on GPP and respiration (Kimball et al. 2012). The L4_C product encapsulates SMAP carbon cycle science objectives by: 1) providing a direct link between terrestrial carbon fluxes and underlying FT and soil moisture constraints to these processes, 2) documenting primary connections between terrestrial water, energy and carbon cycles, and 3) improving understanding of terrestrial carbon sink activity in northern ecosystems. There are no L1 science requirements for the L4_C product; however self-imposed requirements have been established focusing on NEE as the primary product field for validation, and on demonstrating L4_C accuracy and success in meeting product science requirements (Jackson et al. 2012). The other L4_C product fields also have strong utility for carbon science applications; however, analysis of these other fields is considered secondary relative to primary validation activities focusing on NEE. The L4_C targeted accuracy requirements are to meet or exceed a mean unbiased accuracy (ubRMSE) for NEE of 1.6 g C/sq m/d or 30 g C/sq m/yr, emphasizing northern (45N) boreal and arctic ecosystems; this is similar to the estimated accuracy level of in situ tower eddy covariance measurement-based observations (Baldocchi 2008).

Cal/Val↗
DOE OSTI2024

Competing Intermolecular and Molecule–Surface Interactions: Dipole–Dipole-Driven Patterns in Mixed Carborane Self-Assembled Monolayers

Carboranedithiol isomers adsorbing with opposite orientations of their dipoles on surfaces are self-assembled together to form mixed monolayers where both lateral dipole–dipole and lateral thiol–thiolate (S–H···S) interactions provide enhanced stability over single-component monolayers. Here, we demonstrate the first instance of the ability to map individual isomers in a mixed monolayer using the model system carboranedithiols on Au{111}. The addition of methyl groups to one isomer provides both an enhanced dipole moment and extra apparent height for differentiation via scanning tunneling microscopy (STM). Associated computational investigations rationalize favorable interactions of mixed pairs and the associated stability changes that arise from these interactions. Both STM images and Monte Carlo simulations yield similarly structured mixed monolayers, where approximately 10% of the molecules have reversed dipole moment orientations but no direct chemical attachment to the surface, leading to homogeneous monolayers with no apparent phase separation. Deprotonating the thiols by depositing the molecules under basic conditions eliminates the lateral S–H···S interactions while accentuating the dipole–dipole forces. The molecular system investigated is composed of isomeric molecules with opposite orientations of dipoles and identical surface packing, which enables the mapping of individual molecules within the mixed monolayers and enables analyses of the contributions of the relatively weak lateral interactions to the overall stability of the assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore

Large and structurally flexible chromophores pose challenges for in silico modeling of photodeactivation due to the many vibrational modes that can funnel the system toward energy degeneracy. In this work, we examine how the multiple degrees of freedom in biliverdin, a prototypical tetrapyrrolic chromophore, cooperate to drive access to the S 1 /S 0 intersection seam in vacuo. We begin by mapping the ground-state potential energy surface to identify representative biliverdin conformers relevant to photoexcitation. We then use a CASSCF-based framework to map the excited-state landscape and characterize the intersection seam, identifying distinct conical-intersection types. Finally, we employ ab initio multiple spawning to resolve the dynamical pathways by which the system accesses these regions. DFT potential-energy and free-energy mappings indicate that, although several conformers are relevant, the “locked-helix” ZsZsZs conformer predominates in the ground state. The intersection seam comprises numerous geometrically distinct regions characterized by varying degrees and combinations of dihedral torsion, pyramidalization, and bond-length alternation. Yet only select regions lie within energetic reach, and moderate barriers separate them from the S 1 minimum. Nonadiabatic dynamics combined with multivariate analyses show that, despite extensive mode coupling during deactivation that guides the system toward multiple regions of the seam, a single dihedral torsion, together with bond-length alternation, predominantly drives energy degeneracy. This work offers new insight into biliverdin’s intrinsic photochemical response and underscores a general feature of flexible chromophores: many modes may participate during photorelaxation, but only a limited subset ultimately dictates seam accessibility.

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

The geometry of signal space: a case study of direct mapping between seismic signals and event distribution

SUMMARY Under favourable circumstances, seismic waveforms corresponding to an ensemble of events related by a common, spatially distributed process collectively exhibit a regular, signal-space geometry. When events in the ensemble have a common, or nearly common, source mechanism, this geometry is a distorted image of the distribution of events in the source region. The signal-space image can be visualized using a relatively simple waveform alignment and projection operation. Ensemble waveform correlation measurements can be inverted to estimate the distribution of the events in the source region, up to an arbitrary rotation, reflection and scaling, with residual distortion. We demonstrate these concepts with synthetic waveforms and with observations of long-wall mining induced seismicity for which substantial ground truth information is available. Our experience with these data has implications for location, correlation detection and machine learning and possible application to studies of repeating events in induced, volcanic and glacial seismicity. Our results place limits on the widely held assumption that waveform correlation is a useful measure of event separation. We suggest that the constraints on event separation need to be evaluated in the context of a population of related events, whose waveforms sample the signal space image of the source region. A better indicator of event separation is the length of the shortest path in signal space along the image.

58 GEOSCIENCES↗
DOE OSTI2020

Molecular dynamics simulations for glass transition temperature predictions of polyhydroxyalkanoate biopolymers

Polyhydroxyalkanoates (PHAs) represent an emerging class of biosynthetic and biodegradable polyesters that exhibit considerable potential to replace petroleum-based plastics towards a sustainable future. Despite the promise, general structure–property mappings within this class of polymers remain largely unexplored. An efficient exploration of this vast chemical space calls for the development and validation of predictive methods for accurate estimation of a diverse range of properties for PHA-based polymers. Towards this aim, we present and validate in this work the results of our molecular dynamics (MD) simulation based approach aimed at predicting glass transition temperatures (T g ) of PHA-based polymers. Since generally available and widely used polymer forcefields exhibit a relatively poor performance for T g predictions, we have developed a new forcefield by modifying the polymer consistent force field (PCFF) via refining a selected set of torsion potentials of the polymer backbone using accurate density functional theory (DFT) computations. After carefully assessing the dependence of critical simulation parameters, such as, polymer chain length, number of polymer chains, supercell size, and thermal quenching rate used in the simulation, the applicability and transferability of the modified PCFF (mPCFF) is demonstrated by directly comparing the computed T g predictions of various polymers with different chemistries, polymer side chain lengths and functional groups forming the polymer side chains against the respective experimentally measured values. Furthermore, the transport properties such as self-diffusion coefficient and viscosity are computationally determined and their well-known correlation with the target properties is demonstrated. Lastly, we have employed the developed approach to predict T g values for a number of yet-to-be-synthesized PHA-based polymers with a diverse set of functional groups in the polymer side chains. The results are further rationalized by correlating the predicted T g values with the inter-chain H-bond formation tendencies of the different side chain functional groups. This work represents an important first step towards computationally guided design of PHA-based functional polymers and opens up new directions for a systematic investigation of composition- and configuration-dependent structure–property relationships in more complex binary and ternary copolymer systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Measurements of the temperature and $E$-mode polarization of the cosmic microwave background from the full 500-square-degree SPTpol dataset

Using the full four-year SPTpol 500 deg 2 dataset in both the 95 and 150 GHz frequency bands, we present measurements of the temperature and E-mode polarization of the cosmic microwave background (CMB), as well as the E-mode polarization autopower spectrum (EE) and temperature-E-mode cross-power spectrum (TE) in the angular multipole range 50 < ℓ < 8000. We find the SPTpol dataset to be self-consistent, passing several internal consistency tests based on maps, frequency bands, bandpowers, and cosmological parameters. The full SPTpol dataset is well-fit by the ΛCDM model, for which we find H 0 = 70.48 ± 2.16 km s -1 Mpc -1 and Ω m = 0.271 ± 0.026, when using only the SPTpol data and a Planck-based prior on the optical depth to reionization. The ΛCDM parameter constraints are consistent across the 95 GHz-only, 150 GHz-only, TE-only, and EE-only data splits. Between the ℓ < 1000 and ℓ > 1000 data splits, the ΛCDM parameter constraints are borderline consistent at the ∼2σ level. This consistency improves when including a parameter A L , the degree of lensing of the CMB inferred from the smearing of acoustic peaks. When marginalized over A L , the ΛCDM parameter constraints from SPTpol are consistent with those from Planck. In conclusion, the power spectra presented here are the most sensitive measurements of the lensed CMB damping tail to date for roughly ℓ > 1700 in TE and ℓ > 2000 in EE.

79 ASTRONOMY AND ASTROPHYSICS↗