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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Local Group timing argument and virial theorem mass estimators from cosmological simulations

ABSTRACT We identify Local Group (LG) analogues in the IllustrisTNG cosmological simulation, and use these to study two-mass estimators for the LG: One based on the timing argument (TA) and one based on the virial theorem (VT). Including updated measurements of the Milky Way-M31 tangential velocity and the cosmological constant, we show that the TA mass estimator slightly overestimates the true median LG-mass, though the ratio of the TA to the true mass is consistent at the approximate 90 per cent c.l.. These are in broad agreement with previous results using dark matter-only simulations. We show that the VT estimator better estimates the true LG-mass, though there is a larger scatter in the virial mass to true mass ratio relative to the corresponding ratio for the TA. We attribute the broader scatter in the VT estimator to several factors, including the predominantly radial orbits for LG satellite galaxies, which differs from the VT assumption of isotropic orbits. With the systematic uncertainties we derive, the updated measurements of the LG mass at 90 per cent c.l. are $4.75_{-2.41}^{+2.22} \times 10^{12}$ M⊙ from the TA and $2.0_{-1.5}^{+2.1} \times 10^{12}$ M⊙ from the VT. We consider the LMC’s effect on the TA and VT LG mass estimates, and do not find exact LMC–MW–M31 analogues in the Illustris simulations. However, in LG simulations with satellite companions as massive as the LMC, we find that the effect on the TA and VT estimators is small, though we need further studies on a larger sample of LMC–MW–M31 systems to confirm these results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Fine‐root traits are linked to species dynamics in a successional plant community

Abstract Despite the importance of fine roots for the acquisition of soil resources such as nitrogen and water, the study of linkages between traits and both population and community dynamics remains focused on aboveground traits. We address this gap by investigating associations between belowground traits and metrics of species dynamics. Our analysis included 85 species from a long‐term data set on the transition from old field to forest in eastern North America (the Buell‐Small Succession Study) and the new Fine‐Root Ecology Database. Given the prominent roles of life form (woody vs. non‐woody) and species origin (native vs. exotic) in defining functional relationships, we also assessed whether traits or their relationships with species dynamics differed for these groups. Species that reached their peak abundance early in succession had fine‐root traits corresponding to resource acquisitive strategies (i.e., they were thinner, less dense, and had higher nitrogen concentrations) while species that peaked progressively later had increasingly conservative strategies. In addition to having more acquisitive root traits than native species, exotics diverged from the above successional trend, having consistently thinner fine roots regardless of the community context. Species with more acquisitive fine‐root morphologies typically had faster rates of abundance increase and achieved their maximal rates in fewer years. Decreasing soil nutrient availability and increasing belowground competition may become increasingly strong filters in successional communities, acting on root traits to promote a transition from acquisitive to conservative foraging. However, disturbances that increase light and soil resource availability at local scales may allow acquisitive species, especially invasive exotics, to continue colonizing late into the community transition to forest.

Caplan, Joshua S.↗
DOE OSTI2023

QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations

Combined quantum mechanical and molecular mechanical (QM/MM) methods play an important role in multiscale modeling and simulations. QMMM 2023 is a general-purpose program for single-point calculations, geometry optimizations, transition-state optimizations, and molecular dynamics (MD) at the QM/MM level. It calls a QM package and an MM package to perform the required single-level calculations and combines them into a QM/MM energy by a variety of schemes. QMMM 2023 supports GAMESS-US, Gaussian, and ORCA as QM packages and Tinker as the MM package. Four types of treatments are available for embedding the QM subsystem in the MM environment: mechanical embedding with gas-phase calculations of the QM region, electronic embedding that allows polarization of the QM region by the MM environment, polarizable embedding for mutual polarization of the QM and MM regions, and flexible embedding for both mutual polarization and partial charge transfer between the QM and MM regions. Boundaries between QM and MM regions that pass through covalent bonds can be treated by several methods, including the redistributed charge (RC) scheme, redistributed charge and dipole (RCD) scheme, balanced-RC scheme, balanced-RCD scheme, screened charge scheme that takes account of charge penetration effects, and smeared charge scheme that delocalizes the MM charges near the QM–MM boundary. Geometry optimization can be done using the optimizer implemented in QMMM 2023 or the Berny optimizer in Gaussian through external calls to Gaussian. Molecular dynamics simulations can be performed at the pure-MM level, pure-QM level, fixed-partitioning QM/MM level, and adaptive-partitioning QM/MM level. As a result, the adaptive-partitioning treatments permit on-the-fly relocation of the QM–MM boundary by dynamically reclassifying atoms or groups into the QM or MM subsystems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Heat capacity and thermodynamic functions of crystalline forms of the metal-organic framework zinc 2-methylimidazolate, Zn(MeIm) 2

Zeolitic imidazolate frameworks (ZIFs) are comprised of metal atoms connected with imidazole-like linkers, and these frameworks have potential for applications in molecular sieving, gas sequestration, and catalysis. Furthermore, these materials form true polymorphs with the same chemical composition but different topologies. In this work, we present the results of low temperature heat capacity and inelastic neutron scattering studies of the sodalite (SOD) and diamondoid ( dia ) topologies of the popular zinc 2-methylimidazolate framework, Zn(MeIm) 2 . Molar heat capacities from 1.8 K to 300 K are presented, along with theoretical fits and the values of C p,m °, Δ 0 T S m °, Δ 0 T H m °, and Φ m ° calculated from those fits. The Gibbs energy of the transformation from SOD to dia is -(4.6 ± 2.2) kJ, and this transformation is primarily enthalpically driven. The results of this study are compared with previous measurements on the zinc 2-ethylimidazolate framework, Zn(EtIm) 2 . Inelastic neutron scattering measurements confirm the presence of low energy modes and suggest that the higher heat capacity of SOD at low temperatures is due to the dynamics of the methyl groups on the methylimidazolate linkers.

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

Increased water availability at various timescales has different effects on stomatal closure point in isohydric piñon pine and anisohydric juniper

Abstract Stomatal Closure Point (SCP) has commonly been used to describe drought response strategies in plants, with isohydric species maintaining relatively high, constant SCP compared to anisohydric species that can lower SCP with increasing drought severity. However, there is evidence that, within these groups, SCP may respond dynamically to environmental conditions. Here, we explored how increasing water availability affects SCP in classically isohydric piñon pine and anisohydric one-seed or Utah juniper at various spatial- (i.e., from branch, to tree, to ecosystem) and temporal- (i.e., hours to decades) scales. Our results show that short-term increases in water availability decreased SCP in isohydric piñon pine, making it more anisohydric, while short-term rehydration had no effect on SCP in anisohydric juniper. Increasing mean annual precipitation, on the other hand, increased SCP in both species. Our findings are consistent with documented differences in the use of ABA to control stomata in iso- and aniso-hydric species on short timescales, and with structural acclimation in both species at long timescales. These results illustrate that the local environment plays a large role in determining SCP.

Kraklow, Vachel↗
DOE OSTI2015

DISTRIBUTION OF FAINT ATOMIC GAS IN HICKSON COMPACT GROUPS

We present 21 cm H i observations of four Hickson Compact Groups (HCGs) with evidence for a substantial intragroup medium using the Robert C. Byrd Green Bank Telescope (GBT). By mapping H i emission in a region of 25′ × 25′ (140–650 kpc) surrounding each HCG, these observations provide better estimates of H i masses. In particular, we detected 65% more H i than that detected in the Karl G. Jansky Very Large Array (VLA) imaging of HCG 92. We also identify whether the diffuse gas has the same spatial distribution as the high surface brightness (HSB) H i features detected in the VLA maps of these groups by comparing the H i strengths between the observed and modeled masses based on VLA maps. We found that the H i observed with the GBT has a similar spatial distribution to the HSB structures in HCG 31 and HCG 68. Conversely, the observed H i distributions in HCG 44 and HCG 92 were extended and showed significant offsets from the modeled masses. Most of the faint gas in HCG 44 lies to the northeast–southwest region and in HCG 92 lies in the northwest region of their respective groups. The spatial and dynamical similarities between the total (faint+HSB) and the HSB H i indicate that the faint gas is of tidal origin. We found that the gas will survive ionization by the cosmic UV background and the escaping ionizing photons from the star-forming regions and stay primarily neutral for at least 500 Myr.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The Milky Way’s stellar streams and globular clusters do not align in a Vast Polar Structure

ABSTRACT There is increasing evidence that a substantial fraction of Milky Way satellite galaxies align in a rotationally supported plane of satellites, a rare configuration in cosmological simulations of galaxy formation. It has been suggested that other Milky Way substructures (namely young halo globular clusters and stellar/gaseous streams) similarly tend to align with this plane, accordingly dubbed the Vast Polar Structure (VPOS). Using systemic proper motions inferred from Gaia data, we find that globular cluster orbital poles are not clustered in the VPOS direction, though the population with the highest VPOS membership fraction is the young halo clusters (∼30 per cent). We additionally provide a current census of stellar streams, including new streams discovered using the Dark Energy Survey and Gaia data sets, and find that stellar stream normals are also not clustered in the direction of the VPOS normal. We also find that, based on orbit modelling, there is a likely association between NGC 3201 and the Gjöll stellar stream and that, based on its orbital pole, NGC 4147 is likely not a Sagittarius globular cluster. That the Milky Way’s accreted globular clusters and streams do not align in the same planar configuration as its satellites suggests that the plane of satellites is either a particularly stable orbital configuration or a population of recently accreted satellites. Neither of these explanations is particularly likely in light of other recent studies, leaving the plane of satellites problem as one of the more consequential open problems in galaxy formation and cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Highly dispersive magnons with spin-gap-like features in the frustrated ferromagnetic S = 1 2 chain compound Ca 2 Y 2 Cu 5 O 10 detected by inelastic neutron scattering

In this paper, we report inelastic neutron scattering experiments in Ca 2 Y 2 Cu 5 O 10 and map out the full one-magnon dispersion which extends up to a record value of 53 meV for frustrated ferromagnetic (FM) edge-sharing CuO 2 chain (FFESC) cuprates. A homogeneous spin-1/2 chain model with a FM nearest-neighbor (NN), an antiferromagnetic (AFM) next-nearest-neighbor (NNN) inchain, and two diagonal AFM interchain couplings (ICs) analyzed within linear spin-wave theory (LSWT) reproduces well the observed strong dispersion along the chains and a weak one perpendicularly. The ratio α=| J a 2 / J a 1 | of the FM NN and the AFM NNN couplings is found as ~0.23, close to the critical point α c =1/4 which separates ferromagnetically and antiferromagnetically correlated spiral magnetic ground states in single chains, whereas α c >0.25 for coupled chains is considerably upshifted even for relatively weak IC. Although the measured dispersion can be described by homogeneous LSWT, the scattering intensity appears to be considerably reduced at ~11.5 and ~28 meV. The gaplike feature at 11.5 meV is attributed to magnon-phonon coupling whereas based on density matrix renormalization group simulations of the dynamical structure factor the gap at 28 meV is considered to stem partly from quantum effects due to the AFM IC. Another contribution to that gap is ascribed to the intrinsic superstructure from the distorting incommensurate pattern of CaY cationic chains adjacent to the CuO 2 ones. It gives rise to nonequivalent CuO 4 units and Cu-O-Cu bond angles Φ and a resulting distribution of all exchange integrals. The J 's fitted by homogeneous LSWT are regarded as average values. The record value of the FM NN integral J 1 =24 meV among FFESC cuprates can be explained by a nonuniversal Φ(≠90°) and Cu-O bond length dependent anisotropic mean direct FM Cu-O exchange $\overline{K}_{pd}$~120 meV, similar to a value of 105 meV for Li 2 CuO 2 , in accord with larger values for La 2 CuO 4 and CuGeO 3 (~110 meV) reported by Braden et al . [Phys. Rev. B 54, 1105 (1996)] phenomenologically. Lastly, enhanced $K_{pd}$ values are also needed to compensate a significant AFM J dd ≥ 6 meV from the dd channel, generic for FFESC cuprates but ignored so far.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Obstructions to gapped phases from noninvertible symmetries

Quantum systems in 3+1 dimensions that are invariant under gauging a one-form symmetry enjoy novel noninvertible duality symmetries encoded by topological defects. These symmetries are renormalization group invariants which constrain dynamics. We show that such noninvertible symmetries often forbid a symmetry-preserving vacuum state with a gapped spectrum. In particular, we prove that a self-dual theory with $\mathbb{Z}^{(1)}_N$ one-form symmetry is gapless or spontaneously breaks the self-duality symmetry unless N = k 2 ⁢ℓ where –1 is a quadratic residue modulo . We also extend these results to noninvertible symmetries arising from invariance under more general gauging operations including, e.g., triality symmetries. Along the way, we discover how duality defects in symmetry-protected topological phases have a hidden time-reversal symmetry that organizes their basic properties. These noninvertible symmetries are realized in lattice gauge theories, which serve to illustrate our results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermal dissipation sensors enter a new age: Navigating frontiers in transpiration and hydrologic function

Thermal dissipation (TD) sensors have been used extensively for a wide array of sap flow applications, and yet recently several limitations of this approach have been identified, including a tendency to underestimate absolute flows, especially in small stems with very high flows. However, when used properly, the TD method remains the most cost effective and reliable approach for determining relative flows in comparison studies. Major advantages of this method include the ability to replicate maximally within trees, across trees of different sizes, and across multiple species to capture the full range of natural variation in the study system. From early studies, such variation has been deemed a major challenge for representing stand-level dynamics. In a series of recent comparison studies, we determined mean sap flux density dynamics within and among groups of trees. These studies were conducted within temperate coniferous forest (n=46), temperate oak savanna (n=36), temperate pine forest (n=49), temperate bottomland hardwood forest (n=23), tropical premontane rainforest (n=43), semiarid subtropical shrubland (n=25), and tropical dry forest (n=15), with a total of 237 sensors. Two study sites were also equipped with eddy covariance systems for determination of stand-level evapotranspiration. Sites subject to high background thermal gradients used the transient thermal dissipation method. Comparisons varied between studies but tended to focus on relative flow differences between species, between wetter and drier microsites, between understory and overstory components, or between wetter and drier periods of the growing season. Except for the shrubland sites, study trees tended to be at least 15-cm diameter and frequently exceeded 50-cm diameter. Results of this cross-site comparison highlight the inherent variation in natural stands and the importance of using large sample sizes. The TD approach remains a valuable and preferred method for the future determination of water use in trees. However, sensor replication can fundamentally impact a study's outcomes and should be more carefully considered in study design. Customized error mitigation strategies are best to address the sources of variation most problematic for a particular study. In conclusion, the development of “smart” calibration approaches that correct for fundamental effects of radial variation inherent in thermal dissipation studies is discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

CTF Theory Manual

Coolant-Boiling in Rod Arrays|Two Fluids (COBRA-TF) is a thermal/ hydraulic (T/H) simulation code designed for light water reactor (LWR) vessel analysis. It uses a two-fluid, three-field (i.e. fluid film, fluid drops, and vapor) modeling approach. Both sub-channel and 3D Cartesian forms of 9 conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and had been used and modified by several institutions over the last few decades. COBRA-TF also found use at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Management Group (RDFMG) and has been improved, updated, and subsequently re-branded as CTF. As part of the improvement process, it was necessary to generate sufficient documentation for the open-source code which had lacked such material upon being adopted by RDFMG. This document serves mainly as a theory manual for CTF, detailing the many two-phase heat transfer, drag, and important accident scenario models contained in the code as well as the numerical solution process utilized. Coding of the models is also discussed, all with consideration for updates that have been made when transitioning from COBRA-TF to CTF. Further documentation outside of this manual is also available at RDFMG which focus on code input deck generation and source code global variable and module listings.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

CTF Validation and Verification Manual

Coolant-Boiling in Rod Arrays- Two Fluids (COBRA-TF) is a Thermal/Hydraulic (T/H) simulation code designed for Light Water Reactor (LWR) analysis. It uses a two-fluid, three-field (i.e. fluid film, fluid drops, and vapor) modeling approach. Both sub-channel and 3D Cartesian forms of nine conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and has been used and modified by several institutions over the last several decades. COBRA-TF is also used at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Management Group (RDFMG), and has been improved, updated, and subsequently became the PSU RDFMG version of COBRA-TF (CTF). One part of the improvement process includes validating the methods in CTF. This document seeks to provide a certain level of certainty and confidence in the predictive capabilities of the code for the scenarios it was designed to model--rod bundle geometries with operating conditions that are representative of prototypical Pressurized Water Reactor (PWR)s and Boiling Water Reactor (BWR)s in both normal and accident conditions. This is done by modeling a variety of experiments that simulate these scenarios and then presenting a qualitative and quantitative analysis of the results that demonstrates the accuracy to which CTF is capable of capturing specific quantities of interest.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

CTF 4.0 Validation and Verification

Coolant-Boiling in Rod Arrays- Two Fluids (COBRA-TF) is a Thermal/Hydraulic (T/H) simulation code designed for Light Water Reactor (LWR) analysis. It uses a two-fluid, three-field (i.e. fluid film, fluid drops, and vapor) modeling approach. Both sub-channel and 3D Cartesian forms of nine conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and has been used and modified by several institutions over the last several decades. COBRA-TF is also used at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Modeling Group (RDFMG) and has been improved, updated, and subsequently became the PSU RDFMG version of COBRA-TF (CTF). One part of the improvement process includes validating the methods in CTF. This document seeks to provide a certain level of certainty and confidence in the predictive capabilities of the code for the scenarios it was designed to model—rod bundle geometries with operating conditions that are representative of prototypical Pressurized Water Reactor (PWR)s and Boiling Water Reactor (BWR)s in both normal and accident conditions. This is done by modeling a variety of experiments that simulate these scenarios and then presenting a qualitative and quantitative analysis of the results that demonstrates the accuracy to which CTF is capable of capturing specific quantities of interest.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

CTF 4.0 Theory Manual

Coolant-Boiling in Rod Arrays - Two Fluids (COBRA-TF) is a thermal/hydraulic (T/H) simulation code designed for light water reactor (LWR) vessel analysis. It uses a two-fluid, three-field (i.e., fluid film, fluid drops, and vapor) modeling approach. Both sub-channel and 3D Cartesian forms of 9 conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and had been used and modified by several institutions over the last few decades. COBRA-TF also found use at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Modeling Group (RDFMG) and has been improved, updated, and subsequently re-branded as CTF. As part of the improvement process, it was necessary to generate sufficient documentation for the open-source code which had lacked such material upon being adopted by RDFMG. This document serves mainly as a theory manual for CTF, detailing the many two-phase heat transfer, drag, and important accident scenario models contained in the code as well as the numerical solution process utilized. Coding of the models is also discussed, all with consideration for updates that have been made when transitioning from COBRA-TF to CTF. Further documentation outside of this manual is also available at RDFMG which focus on code input deck generation and source code global variable and module listings.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

CTF Validation and Verification (V.4.2)

Coolant-Boiling in Rod Arrays- Two Fluids (COBRA-TF) is a thermal/hydraulic (T/H) simulation code designed for Light Water Reactor (LWR) analysis. It uses a two-fluid, three-field (i.e. fluid film, fluid drops, and vapor) modeling approach. Both sub-channel and 3D Cartesian forms of nine conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and has been used and modified by several institutions over the last several decades. COBRA-TF is also used at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Modeling Group (RDFMG) and has been improved, updated, and subsequently became the PSU RDFMG version of COBRA-TF (CTF). One part of the improvement process includes validating the methods in CTF. This document seeks to provide a certain level of certainty and confidence in the predictive capabilities of the code for the scenarios it was designed to model-rod bundle geometries with operating conditions that are representative of prototypical Pressurized Water Reactor (PWR)s and Boiling Water Reactor (BWR)s in both normal and accident conditions. This is done by modeling a variety of experiments that simulate these scenarios and then presenting a qualitative and quantitative analysis of the results that demonstrates the accuracy to which CTF is capable of capturing specific quantities of interest.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

CTF Theory Manual (V.4.2)

Coolant-Boiling in Rod Arrays—Two Fluids (COBRA-TF) is a thermal/hydraulic (T/H) simulation code designed for light water reactor (LWR) vessel analysis. It uses a two-fluid, three-field (i.e. fluid film, fluid drops, and vapor) modeling approach. Both sub-channel and 3D Cartesian forms of 9 conservation equations are available for LWR modeling. The code was originally developed by Pacific Northwest Laboratory in 1980 and had been used and modified by several institutions over the last few decades. COBRA-TF also found use at the Pennsylvania State University (PSU) by the Reactor Dynamics and Fuel Modeling Group (RDFMG) and has been improved, updated, and subsequently re-branded as CTF. As part of the improvement process, it was necessary to generate sufficient documentation for the open-source code which had lacked such material upon being adopted by RDFMG. This document serves mainly as a theory manual for CTF, detailing the many two-phase heat transfer, drag, and important accident scenario models contained in the code as well as the numerical solution process utilized. Coding of the models is also discussed, all with consideration for updates that have been made when transitioning from COBRA-TF to CTF. Further documentation outside of this manual is also available at RDFMG which focus on code input deck generation and source code global variable and module listings

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗