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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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14 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Thermodynamics of monoclinic and tetragonal hafnium dioxide (HfO 2 ) at ambient pressure

Accurate and precise thermodynamic models of oxide compounds and their phases are important for calculating the phase stability of oxide materials. We develop and use a coupled quantum mechanical and molecular dynamics approach to create thermodynamic models of hafnia (HfO2) polymorphs from 0 K to 3000 K at ambient pressure. The approach is based on the quasi-harmonic approximation below the Debye temperature and on ab-initio molecular dynamics calculations above the Debye temperature to predict constant pressure heat capacities (C-p). A Bayesian model provides interpolated values between these regimes. As a case study, we develop thermodynamic models of monoclinic and tetragonal HfO2 polymorphs. The predicted heat capacities are in excellent agreement with experiment, and the predicted temperature of the monoclinic to tetragonal phase transition (2173 K) is in good agreement with the experimental value (2078K). These results provide a comprehensive and accurate thermodynamic model of the monoclinic and tetragonal phases of hafnia on a broad range of temperatures and can serve as input to CALPHAD assessment of multi-component hafnia-based phase diagrams.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Rationally-Designed Configuration of Directly-Coated Ni3S2/Ni Electrode by RGO Providing Superior Sodium Storage

Designing nanocomposite materials is an effective approach for enhancing the performance of sodium-ion batteries (SIBs), and understanding the synergy among components is critically important for new, better materials design. Herein, a directly reduced graphene oxide (RGO) decorated anode electrode was designed and tested for SIBs, in which uniform RGO coating onto the Ni3S2/Ni electrode was realized using facile hydrothermal reactions. The results indicate that the RGO/Ni3S2/Ni electrode delivers a high reversible specific capacity of 448.6 mAh g-1, high capacity retention of 96.5% after 100 cycles, and excellent rate capability of 263.1 mAh g-1 at 800 mA g-1. Compared with the Ni3S2/Ni electrode, the improved performance of the RGO/Ni3S2/Ni electrode benefits from RGO-promoted displacement reaction of Ni3S2 with sodium. DFT calculations reveal that the RGO layer can significantly improve the electron mobility of the RGO/Ni3S2 + Na structure, and the hybrid interaction between the C-p state of RGO and the Ni-p, Ni-d, and S-p states of Ni3S2 is the major reason for why RGO can improve the electrical transport properties.

Song, Xiaosheng↗
DOE OSTI2019

The predominance of nucleotidyl activation in bacterial phosphonate biosynthesis

Phosphonates are rare and unusually bioactive natural products. However, most bacterial phosphonate biosynthetic capacity is dedicated to tailoring cell surfaces with molecules like 2-aminoethylphosphonate (AEP). Although phosphoenolpyruvate mutase (Ppm)-catalyzed installation of C-P bonds is known, subsequent phosphonyl tailoring (Pnt) pathway steps remain enigmatic. Here we identify nucleotidyltransferases in over two-thirds of phosphonate biosynthetic gene clusters, including direct fusions to ~60% of Ppm enzymes. We characterize two putative phosphonyl tailoring cytidylyltransferases (PntCs) that prefer AEP over phosphocholine (P-Cho) – a similar substrate used by the related enzyme LicC, which is a virulence factor in Streptococcus pneumoniae. PntC structural analyses reveal steric discrimination against phosphocholine. These findings highlight nucleotidyl activation as a predominant chemical logic in phosphonate biosynthesis and set the stage for probing diverse phosphonyl tailoring pathways.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Statistical generic design of glass and optimization: Selective review on oxide glasses

Designing a single glass composition for a multidimensional property space is challenging, and the difficulty increases with the number of design criteria. Traditionally, the task is accomplished using multiple statistical models that describe the relationships between composition (C) and property (P) values, i.e., C-P models. Recently, the structure (S)-property (P) statistical modeling has emerged as a complementary approach. The S-P modeling approach has also been shown to be a preferred method for modeling glass properties, particularly when a small data set is available, such as in single-component studies, or when strong nonlinearities exist between composition and properties. The combined model package, C-S-P, implements the concept of generic glass design, i.e., designing glass for performance by first selecting a specific or optimized set of glass network structural groups using S-P models and then transferring the designed structures (genes) to a particular composition using C-S models. This article reviews a set of supporting cases from the previous C-S-P modeling studies of phosphate, silicate, and borosilicate glasses, which are relevant for many critical commercial applications. The methodology for developing the statistical C-S-P database is presented, enabling the application of P?S?C to achieve a generic glass design and optimization, targeting multiple design criteria for both performance and processing properties simultaneously.

Network structure↗
DOE OSTI2024

Carbon-phosphorus cycle models overestimate CO 2 enrichment response in a mature Eucalyptus forest

The importance of phosphorus (P) in regulating ecosystem responses to climate change has fostered P-cycle implementation in land surface models, but their CO 2 effects predictions have not been evaluated against measurements. Here, we perform a data-driven model evaluation where simulations of eight widely used P-enabled models were confronted with observations from a long-term free-air CO 2 enrichment experiment in a mature, P-limited Eucalyptus forest. We show that most models predicted the correct sign and magnitude of the CO 2 effect on ecosystem carbon (C) sequestration, but they generally overestimated the effects on plant C uptake and growth. We identify leaf-to-canopy scaling of photosynthesis, plant tissue stoichiometry, plant belowground C allocation, and the subsequent consequences for plant-microbial interaction as key areas in which models of ecosystem C-P interaction can be improved. Together, this data-model intercomparison reveals data-driven insights into the performance and functionality of P-enabled models and adds to the existing evidence that the global CO 2 -driven carbon sink is overestimated by models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Methylphosphonate Degradation and Salt-Tolerance Genes of Two Novel Halophilic Marivita Metagenome-Assembled Genomes from Unrestored Solar Salterns

Aerobic bacteria that degrade methylphosphonates and produce methane as a byproduct have emerged as key players in marine carbon and phosphorus cycles. Here, we present two new draft genome sequences of the genus Marivita that were assembled from metagenomes from hypersaline former industrial salterns and compare them to five other Marivita reference genomes. Phylogenetic analyses suggest that both of these metagenome-assembled genomes (MAGs) represent new species in the genus. Average nucleotide identities to the closest taxon were <85%. The MAGs were assembled with SPAdes, binned with MetaBAT, and curated with scaffold extension and reassembly. Both genomes contained the phnCDEGHIJLMP suite of genes encoding the full C-P lyase pathway of methylphosphonate degradation and were significantly more abundant in two former industrial salterns than in nearby reference and restored wetlands, which have lower salinity levels and lower methane emissions than the salterns. These organisms contain a variety of compatible solute biosynthesis and transporter genes to cope with high salinity levels but harbor only slightly acidic proteomes (mean isoelectric point of 6.48).

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1972

Effect of pore pressure on the velocity of compressional waves in low-porosity rocks.

The velocity V sub p of compressional waves has been measured in rock samples of low porosity to confining pressures P sub c of 2 kb for a number of different constant pore pressures P sub p. An effective pressure defined by P sub e = P sub c-nP sub p, n less than or equal to 1, is found to be the determining factor in the behavior of V sub p rather than an effective pressure defined simply by the differential pressure Delta P = P sub c-P sub p. As pore pressure increases at constant effective pressure, the value of n increases and approaches 1, but as effective pressure increases at constant pore pressure, the value of n decreases. These observations are consistent with Biot's theory of the propagation of elastic waves in a fluid-saturated porous solid.

Todd, T.↗
NASA NTRS2013

The Impact and Oxidation Survival of Selected Meteoritic Compounds: Signatures of Asteroid Organic Material on Planetary Surfaces

Polar, non-volatile organic compounds may be present on the surfaces (or near surfaces) of multiple Solar System bodies. If found, by current or future missions, it would be desirable to determine the origin(s) of such compounds, e.g., asteroidal or in situ. To test the possible survival of meteoritic compounds both during impacts with planetary surfaces and under subsequent (possibly) harsh ambient conditions, we subjected known meteoritic compounds to relatively high impact-shock pressures and/or to varying oxidizing/corrosive conditions. Tested compounds include sulfonic and phosphonic acids (S&P), polyaromatic hydrocarbons (PAHs) amino acids, keto acids, dicarboxylic acids, deoxy sugar acids, and hydroxy tricarboxylic acids (Table 1). Meteoritic sulfonic acids were found to be relatively abundant in the Murchison meteorite and to possess unusual S-33 isotope anomalies (non mass-dependent isotope fractionations). Combined with distinctive C-S and C-P bonds, the S&P are potential signatures of asteroidal organic material.

Cooper, George↗
DOE OSTI2025

Light in the shadows: primordial black holes making dark matter shine

We consider the possibility of indirect detection of dark sector processes by investigating a novel form of interaction between ambient dark matter (DM) and primordial black holes (PBHs). The basic scenario we envisage is that the ambient DM is “dormant”, i.e., it has interactions with the SM, but its potential for an associated SM signal is not realized for various reasons. We argue that the presence of PBHs with active Hawking radiation (independent of any DM considerations) can act as a catalyst in this regard by overcoming the aforementioned bottlenecks. The central point is that PBHs radiate all types of particles, whether in the standard model (SM) or beyond (BSM), which have a mass at or below their Hawking temperature. The emission of such radiation is “democratic” (up to the particle spin), since it is based on a coupling of sorts of gravitational origin. In particular, such shining of (possibly dark sector) particles onto ambient DM can then activate the latter into giving potentially observable SM signals. We illustrate this general mechanism with two specific models. First, we consider asymmetric DM, which is characterized by an absence of ambient anti-DM, and consequently the absence of DM indirect detection signals. In this case, PBHs can “resurrect” such a signal by radiating anti-DM, which then annihilates with ambient DM in order to give SM particles such as photons. In our second example, we consider the PBH emission of dark gauge bosons which can excite ambient DM into a heavier state (which is, again, not ambient otherwise), this heavier state later decays back into DM and photons. Finally, we demonstrate that we can obtain observable signals of these BSM models from asteroid-mass PBHs (Hawking radiating currently with ~ $ \mathcal{O}\left(\textrm{MeV}\right) $ temperatures) at gamma-ray experiments such as AMEGO-X.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Materials Data on PC2 by Materials Project

PC2 is Copper structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four PC2 clusters. there are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a trigonal planar geometry to three C+2.50- atoms. There is one shorter (1.41 Å) and two longer (1.43 Å) C–C bond length. In the second C+2.50- site, C+2.50- is bonded in a linear geometry to one C+2.50- and one P5+ atom. The C–P bond length is 1.56 Å. P5+ is bonded in a single-bond geometry to one C+2.50- atom.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Modal test and analysis: Multiple tests concept for improved validation of large space structure mathematical models

For the structural dynamic analysis of large space structures, the technology in structural synthesis and the development of structural analysis software have increased the capability to predict the dynamic characteristics of the structural system. The various subsystems which comprise the system are represented by various displacement functions; the displacement functions are then combined to represent the total structure. Experience has indicated that even when subsystem mathematical models are verified by test, the mathematical representations of the total system are often in error because the mathematical model of the structural elements which are significant when loads are applied at the interconnection points are not adequately verified by test. A multiple test concept, based upon the Multiple Boundary Condition Test (MBCT), is presented which will increase the accuracy of the system mathematical model by improving the subsystem test and test/analysis correlation procedure.

Wada, B. K.↗
NASA NTRS1994

Active Members to Establish On-Orbit Modal Data for Modal Correlation

The paper presents an approach to experimentally determine the modal sensitivity derivitives with respect to physical parameters of a structure in space or on the ground. The information experimentally validates the Jacobian used to update the analytical model to correlate with the experimental modal data. The approach is applicable to Adaptive Structures and utilizes active members. For verification of the approach, numerical simulations of a 4.5 meter diameter truss structure and experimental verification plan and progress are presented.

space structures modal analysis dynamic models ada↗