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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations

Here, solutions and minerals containing sulfate (SO 4 2- ), and Ca 2+ and Mg 2+ cations, are ubiquitous throughout the lithosphere and are significant components of seawater, thus presenting a prototypical system for the study of strong electrolytes and crystal nucleation mechanisms. However, despite their relative abundance, key questions remain unanswered about the most fundamental atomic-level steps of their mineralization pathways and aqueous dynamics. Here, we carry out enhanced sampling multi-level molecular dynamics (MD) embedded correlated wavefunction theory simulations to elucidate ion-pairing mechanisms for Mg–SO 4 and Ca–SO 4 in concentrated aqueous solution, accurately capturing effects arising from both structural dynamics and electron exchange–correlation. We predict contact-ion-pair formation to be barrierless and highly exoergic for Ca–SO 4 , in agreement with its minimal solubility, whereas for Mg–SO 4 , solvent-shared and contact ion pairs have similar free energies, qualitatively consistent with its higher solubility. Finally, we demonstrate that brief high-temperature pre-equilibration may be utilized to accelerate convergence of free energies in blue-moon-ensemble enhanced-sampling MD.

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

Metal–bicarbonate ion pairing in alkaline aqueous solutions from multilevel embedded correlated wavefunction theory and molecular dynamics

In this work, we examine ion-pairing mechanisms of bicarbonates in alkaline aqueous solutions with the divalent metal ions most abundantly present in seawater, namely, Ca 2+ and Mg 2+ . We employ a rare-event enhanced sampling approach within first-principles molecular dynamics to explore regions of phase space spanning solvent-shared to contact ion pairs. Second-order Møller–Plesset perturbation theory (MP2) corrections are subsequently applied in an embedding framework (EMB) to refine the electronic structure of stationary states and associated reaction barriers along the free-energy profiles while retaining the extended solvent effects at the density functional theory (DFT) level. Ca 2+ –HCO 3 − was previously hypothesized to exist in a solvent-shared ion pair (SSHIP) by DFT studies with an endergonic contact ion pair (CIP) formation; however, our EMB-MP2 refinement of the DFT ion-pairing pathways reveals that Ca 2+ and HCO 3 − form a virtually barrier-free CIP in alkaline solutions, with even more energetic ease than the widely studied Ca–CO 3 ion pair. We find qualitative agreement between DFT and EMB-MP2 for Mg 2+ —unlike Ca 2+ , Mg 2+ refuses to shed its strong hydration shell, thereby preferring a SSHIP state with a significant activation barrier to crossover to the CIP forms—a trait reminiscent of ion pairing in Mg–CO 3 and closely related to the kinetic limitations underlying the famous subject of the dolomite problem. Our study highlights the importance of improved electronic structure descriptions of liquids, modeled as a condensed phase of matter lacking in long-range crystalline order. It also strongly suggests that Ca 2+ –HCO 3 − CIPs are likely precursors involved in prenucleation of CaCO 3 mineral formation in seawater.

Sharma, Vidushi [Princeton Plasma Physics Laborato↗
DOE OSTI2012

Embeddings of graphs into Euclidean space under which the number of points that belong to a hyperplane is minimal

The paper is devoted to the characteristic of a graph that is the minimal (over all embeddings of the graph into a space of given dimension) number of points that belong to the same hyperplane. Upper and lower estimates for this number are given that linearly depend on the dimension of the space. For trees a more precise upper estimate is obtained, which asymptotically coincides with the lower one for large dimension of the space. Bibliography: 9 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Cu metal embedded in oxidized matrix catalyst to promote CO 2 activation and CO dimerization for electrochemical reduction of CO 2

We propose and validate with quantum mechanics methods a unique catalyst for electrochemical reduction of CO 2 (CO 2 RR) in which selectivity and activity of CO and C 2 products are both enhanced at the borders of oxidized and metallic surface regions. This Cu metal embedded in oxidized matrix (MEOM) catalyst is consistent with observations that Cu 2 O-based electrodes improve performance. However, we show that a fully oxidized matrix (FOM) model would not explain the experimentally observed performance boost, and we show that the FOM is not stable under CO2 reduction conditions. This electrostatic tension between the Cu + and Cu0 surface sites responsible for the MEOM mechanism suggests a unique strategy for designing more efficient and selective electrocatalysts for CO 2 RR to valuable chemicals (HCO x ), a critical need for practical environmental and energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Charting C–C coupling pathways in electrochemical CO 2 reduction on Cu(111) using embedded correlated wavefunction theory

The electrochemical CO 2 reduction reaction (CO 2 RR) powered by excess zero-carbon-emission electricity to produce especially multicarbon (C 2+ ) products could contribute to a carbon-neutral to carbon-negative economy. Foundational to the rational design of efficient, selective CO 2 RR electrocatalysts is mechanistic analysis of the best metal catalyst thus far identified, namely, copper (Cu), via quantum mechanical computations to complement experiments. Here, we apply embedded correlated wavefunction (ECW) theory, which regionally corrects the electron exchange-correlation error in density functional theory (DFT) approximations, to examine multiple C–C coupling steps involving adsorbed CO (*CO) and its hydrogenated derivatives on the most ubiquitous facet, Cu(111). We predict that two adsorbed hydrogenated CO species, either *COH or *CHO, are necessary precursors for C–C bond formation. The three kinetically feasible pathways involving these species yield all three possible products: *COH–CHO, *COH–*COH, and *OCH–*OCH. The most kinetically favorable path forms *COH–CHO. In contrast, standard DFT approximations arrive at qualitatively different conclusions, namely, that only *CO and *COH will prevail on the surface and their C–C coupling paths produce only *COH–*COH and *CO–*CO, with a preference for the first product. This work demonstrates the importance of applying qualitatively and quantitatively accurate quantum mechanical method to simulate electrochemistry in order ultimately to shed light on ways to enhance selectivity toward C 2+ product formation via CO 2 RR electrocatalysts.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2012

KEPLER ECLIPSING BINARY STARS. III. CLASSIFICATION OF KEPLER ECLIPSING BINARY LIGHT CURVES WITH LOCALLY LINEAR EMBEDDING

We present an automated classification of 2165 Kepler eclipsing binary (EB) light curves that accompanied the second Kepler data release. The light curves are classified using locally linear embedding, a general nonlinear dimensionality reduction tool, into morphology types (detached, semi-detached, overcontact, ellipsoidal). The method, related to a more widely used principal component analysis, produces a lower-dimensional representation of the input data while preserving local geometry and, consequently, the similarity between neighboring data points. We use this property to reduce the dimensionality in a series of steps to a one-dimensional manifold and classify light curves with a single parameter that is a measure of 'detachedness' of the system. This fully automated classification correlates well with the manual determination of morphology from the data release, and also efficiently highlights any misclassified objects. Once a lower-dimensional projection space is defined, the classification of additional light curves runs in a negligible time and the method can therefore be used as a fully automated classifier in pipeline structures. The classifier forms a tier of the Kepler EB pipeline that pre-processes light curves for the artificial intelligence based parameter estimator.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A NEW EIGHT-STEP SYMMETRIC EMBEDDED PREDICTOR-CORRECTOR METHOD (EPCM) FOR ORBITAL PROBLEMS AND RELATED IVPs WITH OSCILLATORY SOLUTIONS

A new multistep predictor-corrector (PC) pair form is introduced for the numerical integration of second-order initial-value problems. Using this form, a new eight-step symmetric embedded predictor-corrector method is constructed. The new PC method is based on the multistep symmetric method of Quinlan and Tremaine, with eight steps and eighth algebraic order, and is constructed to solve numerically the N-body problem. The new integrator has algebraic order 10 and it can be used to solve problems, for which the frequency is not known. We investigate the behavior of the new algorithm by integrating the five outer-planet problem and the two-body problem with various eccentricities. Regarding the five outer-planet problem, we calculate the error of the integrator in the solution, the Hamiltonian, and the phase after forward and backward integration over various intervals that are multiples of the period of Jupiter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

THE ENVELOPE AND EMBEDDED DISK AROUND THE CLASS 0 PROTOSTAR L1157-mm: DUAL-WAVELENGTH INTERFEROMETRIC OBSERVATIONS AND MODELING

We present dual-wavelength observations and modeling of the nearly edge-on Class 0 young stellar object L1157-mm. Using the Combined Array for Research in Millimeter-wave Astronomy, a nearly spherical structure is seen from the circumstellar envelope at the size scale of 10{sup 2}-10{sup 3} AU in both 1 mm and 3 mm dust emission. Radiative transfer modeling is performed to compare data with theoretical envelope models, including a power-law envelope model and the Terebey-Shu-Cassen model. Bayesian inference is applied for parameter estimation and information criterion is used for model selection. The results prefer the power-law envelope model against the Terebey-Shu-Cassen model. In particular, for the power-law envelope model, a steep density profile with an index of {approx}2 is inferred. Moreover, the dust opacity spectral index {beta} is estimated to be {approx}0.9, implying that grain growth has started at L1157-mm. Also, the unresolved disk component is constrained to be {approx}<40 AU in radius and {approx}<4-25 M{sub Jup} in mass. However, the estimate of the embedded disk component relies on the assumed envelope model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

WAVE LEAKAGE AND RESONANT ABSORPTION IN A LOOP EMBEDDED IN A CORONAL ARCADE

We investigate the temporal evolution of impulsively generated perturbations in a potential coronal arcade with an embedded loop. For the initial configuration we consider a coronal loop, represented by a density enhancement, which is unbounded in the ignorable direction of the arcade. The linearized time-dependent magnetohydrodynamic equations have been numerically solved in field-aligned coordinates and the time evolution of the initial perturbations has been studied in the zero-{beta} approximation. For propagation constrained to the plane of the arcade, the considered initial perturbations do not excite trapped modes of the system. This weakness of the model is overcome by the inclusion of wave propagation in the ignorable direction. Perpendicular propagation produces two main results. First, damping by wave leakage is less efficient because the loop is able to act as a better wave trap of vertical oscillations. Second, the consideration of an inhomogeneous corona enables the resonant damping of vertical oscillations and the energy transfer from the interior of the loop to the external coronal medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

CONTINUUM VARIABILITY OF DEEPLY EMBEDDED PROTOSTARS AS A PROBE OF ENVELOPE STRUCTURE

Stars may be assembled in large growth spurts; however the evidence for this hypothesis is circumstantial. Directly studying the accretion at the earliest phases of stellar growth is challenging because young stars are deeply embedded in optically thick envelopes, which have spectral energy distributions that peak in the far-IR, where observations are difficult. In this paper, we consider the feasibility of detecting accretion outbursts from these younger stars by investigating the timescales for how the protostellar envelope responds to changes in the emission properties of the central source. The envelope heats up in response to an outburst, brightening at all wavelengths and with the emission peak moving to shorter wavelengths. The timescale for this change depends on the time for dust grains to heat and re-emit photons and the time required for the energy to escape the inner, optically thick portion of the envelope. We find that the dust response time is much shorter than the photon propagation time and thus the timescale over which the emission varies is set by time delays imposed by geometry. These times are hours to days near the peak of the spectral energy distribution and weeks to months in the sub-mm. The ideal location to quickly detect continuum variability is therefore in the mid- to far-IR, near the peak of the spectral energy distribution, where the change in emission amplitude is largest. Searching for variability in sub-mm continuum emission is also feasible, though with a longer time separation and a weaker relationship between the amount of detected emission amplitude and change in central source luminosity. Such observations would constrain accretion histories of protostars and would help to trace the disk/envelope instabilities that lead to stellar growth.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

FILAMENTARY ACCRETION FLOWS IN THE EMBEDDED SERPENS SOUTH PROTOCLUSTER

One puzzle in understanding how stars form in clusters is the source of mass-is all of the mass in place before the first stars are born, or is there an extended period when the cluster accretes material which can continuously fuel the star formation process? We use a multi-line spectral survey of the southern filament associated with the Serpens South embedded cluster-forming region in order to determine if mass is accreting from the filament onto the cluster, and whether the accretion rate is significant. Our analysis suggests that material is flowing along the filament's long axis at a rate of {approx}30 M{sub Sun} Myr{sup -1} (inferred from the N{sub 2}H{sup +} velocity gradient along the filament), and radially contracting onto the filament at {approx}130 M{sub Sun} Myr{sup -1} (inferred from HNC self-absorption). These accretion rates are sufficient to supply mass to the central cluster at a similar rate to the current star formation rate in the cluster. Filamentary accretion flows may therefore be very important in the ongoing evolution of this cluster.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

H{sub 2} MOLECULAR CLUSTERS WITH EMBEDDED MOLECULES AND ATOMS AS THE SOURCE OF THE DIFFUSE INTERSTELLAR BANDS

We suggest that the diffuse interstellar bands (DIBs) arise from absorption lines of electronic transitions in molecular clusters primarily composed of a single molecule, atom, or ion ({sup s}eed{sup )}, embedded in a single-layer shell of H{sub 2} molecules. Less abundant variants of the cluster, including two seed molecules and/or a two-layer shell of H{sub 2} molecules, may also occur. The lines are broadened, blended, and wavelength-shifted by interactions between the seed and surrounding H{sub 2} shell. We refer to these clusters as contaminated H{sub 2} clusters (CHCs). We show that CHC spectroscopy matches the diversity of observed DIB spectral profiles and provides good fits to several DIB profiles based on a rotational temperature of 10 K. CHCs arise from {approx}centimeter-sized, dirty H{sub 2} ice balls, called contaminated H{sub 2} ice macro-particles (CHIMPs), formed in cold, dense, giant molecular clouds (GMCs), and later released into the interstellar medium (ISM) upon GMC disruption. Attractive interactions, arising from Van der Waals and ion-induced dipole potentials, between the seeds and H{sub 2} molecules enable CHIMPs to attain centimeter-sized dimensions. When an ultraviolet (UV) photon is absorbed in the outer layer of a CHIMP, it heats the icy matrix and expels CHCs into the ISM. While CHCs are quickly destroyed by absorbing UV photons, they are replenished by the slowly eroding CHIMPs. Since CHCs require UV photons for their release, they are most abundant at, but not limited to, the edges of UV-opaque molecular clouds, consistent with the observed, preferred location of DIBs. An inherent property of CHCs, which can be characterized as nanometer size, spinning, dipolar dust grains, is that they emit in the radio-frequency region. We also show that the CHCs offer a natural explanation for the anomalous microwave emission feature in the {approx}10-100 GHz spectral region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Global hydromagnetic simulations of a planet embedded in a dead zone: Gap opening, gas accretion, and formation of a protoplanetary jet

We present global hydrodynamic (HD) and magnetohydrodynamic (MHD) simulations with mesh refinement of accreting planets embedded in protoplanetary disks (PPDs). The magnetized disk includes Ohmic resistivity that depends on the overlying mass column, leading to turbulent surface layers and a dead zone near the midplane. The main results are: (1) the accretion flow in the Hill sphere is intrinsically three-dimensional for HD and MHD models. Net inflow toward the planet is dominated by high-latitude flows. A circumplanetary disk (CPD) forms. Its midplane flows outward in a pattern whose details differ between models. (2) The opening of a gap magnetically couples and ignites the dead zone near the planet, leading to stochastic accretion, a quasi-turbulent flow in the Hill sphere, and a CPD whose structure displays high levels of variability. (3) Advection of magnetized gas onto the rotating CPD generates helical fields that launch magnetocentrifugally driven outflows. During one specific epoch, a highly collimated, one-sided jet is observed. (4) The CPD's surface density is ∼30 g cm{sup −2}, small enough for significant ionization and turbulence to develop. (5) The accretion rate onto the planet in the MHD simulation reaches a steady value 8 × 10{sup –3} M {sub ⊕} yr{sup –1} and is similar in the viscous HD runs. Our results suggest that gas accretion onto a forming giant planet within a magnetized PPD with a dead zone allows rapid growth from Saturnian to Jovian masses. As well as being relevant for giant planet formation, these results have important implications for the formation of regular satellites around gas giant planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

The W40 region in the gould belt: An embedded cluster and H II region at the junction of filaments

We present a multiwavelength study of the W40 star-forming region using infrared (IR) observations in the UKIRT JHK bands, Spitzer Infrared Array Camera bands, and Herschel PACS bands, 2.12 μm H{sub 2} narrowband imaging, and radio continuum observations from GMRT (610 and 1280 MHz), in a field of view (FoV) of ∼34' × 40'. Archival Spitzer observations in conjunction with near-IR observations are used to identify 1162 Class II/III and 40 Class I sources in the FoV. The nearest-neighbor stellar surface density analysis shows that the majority of these young stellar objects (YSOs) constitute the embedded cluster centered on the high-mass source IRS 1A South. Some YSOs, predominantly the younger population, are distributed along and trace the filamentary structures at lower stellar surface density. The cluster radius is measured to be 0.44 pc—matching well with the extent of radio emission—with a peak density of 650 pc{sup –2}. The JHK data are used to map the extinction in the region, which is subsequently used to compute the cloud mass—126 M {sub ☉} and 71 M {sub ☉} for the central cluster and the northern IRS 5 region, respectively. H{sub 2} narrowband imaging shows significant emission, which prominently resembles fluorescent emission arising at the borders of dense regions. Radio continuum analysis shows that this region has a blister morphology, with the radio peak coinciding with a protostellar source. Free-free emission spectral energy distribution analysis is used to obtain physical parameters of the overall photoionized region and the IRS 5 sub-region. This multiwavelength scenario is suggestive of star formation having resulted from the merging of multiple filaments to form a hub. Star formation seems to have taken place in two successive epochs, with the first epoch traced by the central cluster and the high-mass star(s)—followed by a second epoch that is spreading into the filaments as uncovered by the Class I sources and even younger protostellar sources along the filaments. The IRS 5 H II region displays indications of swept-up material that has possibly led to the formation of protostars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Embedded star formation in S{sup 4}G galaxy dust lanes

Star-forming regions that are visible at 3.6 μm and Hα but not in the u, g, r, i, z bands of the Sloan Digital Sky Survey are measured in five nearby spiral galaxies to find extinctions averaging ∼3.8 mag and stellar masses averaging ∼5 × 10{sup 4} M {sub ☉}. These regions are apparently young star complexes embedded in dark filamentary shock fronts connected with spiral arms. The associated cloud masses are ∼10{sup 7} M {sub ☉}. The conditions required to make such complexes are explored, including gravitational instabilities in spiral-shocked gas and compression of incident clouds. We find that instabilities are too slow for a complete collapse of the observed spiral filaments, but they could lead to star formation in the denser parts. Compression of incident clouds can produce a faster collapse but has difficulty explaining the semi-regular spacing of some regions along the arms. If gravitational instabilities are involved, then the condensations have the local Jeans mass. Also in this case, the near-simultaneous appearance of equally spaced complexes suggests that the dust lanes, and perhaps the arms too, are relatively young.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

On the nature of the deeply embedded protostar OMC-2 FIR 4

We use mid-infrared to submillimeter data from the Spitzer, Herschel, and Atacama Pathfinder Experiment telescopes to study the bright submillimeter source OMC-2 FIR 4. We find a point source at 8, 24, and 70 μm, and a compact, but extended source at 160, 350, and 870 μm. The peak of the emission from 8 to 70 μm, attributed to the protostar associated with FIR 4, is displaced relative to the peak of the extended emission; the latter represents the large molecular core the protostar is embedded within. We determine that the protostar has a bolometric luminosity of 37 L {sub ☉}, although including more extended emission surrounding the point source raises this value to 86 L {sub ☉}. Radiative transfer models of the protostellar system fit the observed spectral energy distribution well and yield a total luminosity of most likely less than 100 L {sub ☉}. Our models suggest that the bolometric luminosity of the protostar could be as low as 12-14 L {sub ☉}, while the luminosity of the colder (∼20 K) extended core could be around 100 L {sub ☉}, with a mass of about 27 M {sub ☉}. Our derived luminosities for the protostar OMC-2 FIR 4 are in direct contradiction with previous claims of a total luminosity of 1000 L {sub ☉}. Furthermore, we find evidence from far-infrared molecular spectra and 3.6 cm emission that FIR 4 drives an outflow. The final stellar mass the protostar will ultimately achieve is uncertain due to its association with the large reservoir of mass found in the cold core.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Distributions of short-lived radioactive nuclei produced by young embedded star clusters

Most star formation in the Galaxy takes place in clusters, where the most massive members can affect the properties of other constituent solar systems. This paper considers how clusters influence star formation and forming planetary systems through nuclear enrichment from supernova explosions, where massive stars deliver short-lived radioactive nuclei (SLRs) to their local environment. The decay of these nuclei leads to both heating and ionization, and thereby affects disk evolution, disk chemistry, and the accompanying process of planet formation. Nuclear enrichment can take place on two spatial scales: (1) within the cluster itself (ℓ ∼ 1 pc), the SLRs are delivered to the circumstellar disks associated with other cluster members. (2) On the next larger scale (ℓ ∼ 2-10 pc), SLRs are injected into the background molecular cloud; these nuclei provide heating and ionization to nearby star-forming regions and to the next generation of disks. For the first scenario, we construct the expected distributions of radioactive enrichment levels provided by embedded clusters. Clusters can account for the SLR mass fractions inferred for the early Solar Nebula, but typical SLR abundances are lower by a factor of ∼10. For the second scenario, we find that distributed enrichment of SLRs in molecular clouds leads to comparable abundances. For both the direct and distributed enrichment processes, the masses of {sup 26}Al and {sup 60}Fe delivered to individual circumstellar disks typically fall in the range 10-100 pM {sub ☉} (where 1 pM {sub ☉} = 10{sup –12} M {sub ☉}). The corresponding ionization rate due to SLRs typically falls in the range ζ{sub SLR} ∼ 1-5 × 10{sup –19} s{sup –1}. This ionization rate is smaller than that due to cosmic rays, ζ{sub CR} ∼ 10{sup –17} s{sup –1}, but will be important in regions where cosmic rays are attenuated (e.g., disk mid-planes).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A method for embedding circular force-free flux ropes in potential magnetic fields

We propose a method for constructing approximate force-free equilibria in pre-eruptive configurations in which a thin force-free flux rope is embedded into a locally bipolar-type potential magnetic field. The flux rope is assumed to have a circular-arc axis, a circular cross-section, and electric current that is either concentrated in a thin layer at the boundary of the rope or smoothly distributed across it with a maximum of the current density at the center. The entire solution is described in terms of the magnetic vector potential in order to facilitate the implementation of the method in numerical magnetohydrodynamic (MHD) codes that evolve the vector potential rather than the magnetic field itself. The parameters of the flux rope can be chosen so that its subsequent MHD relaxation under photospheric line-tied boundary conditions leads to nearly exact numerical equilibria. To show the capabilities of our method, we apply it to several cases with different ambient magnetic fields and internal flux-rope structures. These examples demonstrate that the proposed method is a useful tool for initializing data-driven simulations of solar eruptions.

79 ASTRONOMY AND ASTROPHYSICS↗