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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
NASA NTRS2022

The reliability of the small-core Lanthanide effective core potentials

The reliability of the small-core Lanthanide effective core potentials (ECP) is tested using MF and MF(3), for M=Eu, Gd, Tb, and Yb and the atomic excitation energies for Pr, Nd, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb. In some case the ECP and all-electron (AE) results are in good agreement, while in others there are significant difference. The difference are much larger when the segmented basis set is used in conjunction with the ECP than when the atomic natural orbital (ANO) basis set is used. The study of the atoms suggests that problems for lanthanide containing molecules are associated with poor atomic excitation energies in the ECP treatment and even using the ANO basis set does not completely solve the problem. We note that the problem appears to be more severe for density functional approaches than for traditional correlation methods. We suggest that additional studies and new effective core potentials may be required for the Lanthanide atoms.

effective core potentials, atomic excitation, atom↗
DOE OSTI2012

An improved energy-collapsing method for core-reflector modelization in SFR core calculations using the PARIS platform

In the framework of the ASTRID project, sodium cooled fast reactor studies are conducted at CEA in compliance with GEN IV reactors criteria, particularly for safety requirements. An improved safety requires better calculation tools to obtain accurate reactivity effects (especially sodium void effect) and power map distributions. The current calculation route lies on the JEFF3.1.1 library and the classical two-step approach performed with the ECCO module of the ERANOS code system at the assembly level and the Sn SNATCH solver - implemented within the PARIS platform - at the core level. 33-group cross sections used by SNATCH are collapsed from 1968-group self-shielded cross-section with a specific flux-current weighting. Recent studies have shown that this collapsing is non-conservative when dealing with core-reflector interface and can lead to reactivity discrepancies larger than 500 pcm in the case of a steel reflector. Such a discrepancy is due to the flux anisotropy at the interface, which is not taken into account when cross sections are obtained from separate fuel and reflector assembly calculations. A new approach is proposed in this paper. It consists in separating the self-shielding and the flux calculations. The first one is still performed with ECCO on separate patterns. The second one is done with SNATCH on a 1D traverse, representative of the core-reflector interface. An improved collapsing method using angular flux moments is then carried out to collapse the cross sections onto the 33-group structure. In the case of a simplified ZONA2B 2D homogeneous benchmark, results in terms of k{sub eff} and power map are strongly improved for a small increase of the computing time. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Preconceptual design of a fluoride high temperature salt-cooled engineering demonstration reactor: Core design and safety analysis

Engineering demonstration reactors are nuclear reactors built to establish proof of concept for technology options that have never been built. Examples of engineering demonstration reactors include Peach Bottom 1 for high temperature gas-cooled reactors (HTGRs) and Experimental Breeder Reactor II (EBR-II) for sodium-cooled fast reactors. Engineering demonstrations have historically played a vital role in advancing the technology readiness level of reactor technologies. This paper details a preconceptual design for a fluoride salt-cooled engineering demonstration reactor. The fluoride salt-cooled high-temperature reactor (FHR) demonstration reactor (DR) is a concept for a salt-cooled reactor with 100 megawatts of thermal output (MWt). It would use tristructural-isotropic (TRISO) particle fuel within prismatic graphite blocks. FLiBe (2 7LiF-BeF2) is the reference primary coolant. The FHR DR is designed to be small, simple, and affordable. Core design characteristics, fuel cycle performance, and safety analysis of the FHR DR preconcept have been evaluated. The FHR DR core design features a negative or negligible void coefficient throughout a reactor operating cycle. Both single-batch (cartridge) and multiple-batch fuel cycles can be demonstrated in the FHR DR. The single-batch cycle length of the FHR DR core is estimated at between 12-18 months, assuming the successful qualification of composite carbon (C/C) or silicon carbide (SiC/SiC) structural fuel block tie rod material. Fuel cycle performance of the FHR DR is similar to a high temperature gas-cooled reactor. Preliminary safety analysis of the FHR DR indicates that the reactor could be used to demonstrate the inherent safety characteristics of FHR designs.

Brown, Nicholas R.↗
DOE OSTI2020

Hollow Au Nanosphere-Cu 2 O Core–Shell Nanostructures with Controllable Core Surface Morphology

Design of metal-semiconductor interfaces and heterostructures is of strong interest for various catalytic applications including photocatalysis. Here, a series of hollow Au nanosphere (HGN)-Cu 2 O core-shell nanostructures with varying core surface rugosities are synthesized and investigated for possible photocatalytic applications. HGN surface rugosity is tuned by pH modification during galvanic exchange, and carboxyl groups are utilized as coordination sites to deposit uniform Cu 2 O shells onto the gold surfaces. Final core-shell structures are verified by transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy-dispersive X-ray spectrometry (EDS), and X-ray diffraction (XRD). Information regarding chemical state and electronic band structure is acquired by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). Ultrafast transient absorption (TA) reveals that charge separation in bumpy HGN (bHGN)-Cu 2 O may effectively provide longer-lived photoexcited carriers, offering great potential for utilization in advanced photocatalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Poly(methyl methacrylate)- block -poly( n -butyl methacrylate) Diblock Copolymer Micelles in an Ionic Liquid: Scaling of Core and Corona Size with Core Block Length

Here, the structure of poly(methyl methacrylate)-block-poly(n-butyl methacrylate) (PMMA-b-PnBMA) micelles in the room temperature ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][TFSI]), a selective solvent for the PMMA block, has been studied using dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS). A series of seven PMMA-b-PnBMA diblock copolymers were prepared by reversible addition–fragmentation chain-transfer (RAFT) polymerization, in which the degree of polymerization of the PMMA block was kept constant while the PnBMA block length was varied. All the polymers formed spherical micelles at ambient temperature in dilute solution; their hydrodynamic radius (R h ) and core radius (R c ) were obtained by DLS and SAXS, respectively. It was found that R c and the degree of polymerization of the core block, NB, followed a power law relationship in which R c ~ NB 0.71±0.01 . The corona thickness (L corona ), given by the difference of Rh and R c , does not show any apparent dependence on NB. These results were compared to scaling theory, and were found to be only in partial agreement with the star model proposed by Halperin et al. However, the mean-field calculations of micellar dimensions by Nagarajan and Ganesh were in excellent agreement with the data. This comprehensive experimental study provides precise quantification of the R c and L corona dependence on core block lengths, due to the use of seven different block copolymers with identical corona block lengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Core–shell PdPb@Pd aerogels with multiply-twinned intermetallic nanostructures: facile synthesis with accelerated gelation kinetics and their enhanced electrocatalytic properties

Delicately engineering well-defined noble metal aerogels with favorable structural and compositional features is of vital importance for wide applications. Here, we reported a one-pot and facile method for synthesizing core–shell PdPb@Pd hydrogels/aerogels with multiply-twinned grains and an ordered intermetallic phase using sodium hypophosphite as a multifunctional reducing agent. Due to the accelerated gelation kinetics induced by increased reaction temperature and the specific function of sodium hypophosphite, the formation of hydrogels can be completed within 4 h. As a result, owing to their unique porous structure and favorable geometric and electronic effects, the optimized PdPb@Pd aerogels exhibit enhanced electrochemical performance towards ethylene glycol oxidation with a mass activity of 5.8 times higher than Pd black.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Development of core ion temperature gradients and edge sheared flows in a helicon plasma device investigated by laser induced fluorescence measurements

We report experimental observation of ion heating and subsequent development of a prominent ion temperature gradient in the core of a linear magnetized plasma device, and the controlled shear de-correlation experiment. Simultaneously, we also observe the development of strong sheared flows at the edge of the device. Both the ion temperature and the azimuthal velocity profiles are quite flat at low magnetic fields. As the magnetic field is increased, the core ion temperature increases, producing centrally peaked ion temperature profiles and therefore strong radial gradients in the ion temperature. Similarly, we observe the development of large azimuthal flows at the edge, with increasing magnetic field, leading to strong radially sheared plasma flows. The ion velocities and temperatures are derived from laser induced fluorescence measurements of Doppler resolved velocity distribution functions of argon ions. These features are consistent with the previous observations of simultaneously existing radially separated multiple plasma instabilities that exhibit complex plasma dynamics in a very simple plasma system. The ion temperature gradients in the core and the radially sheared azimuthal velocities at the edge point to mechanisms that can drive the multiple plasma instabilities, that were reported earlier.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

TRIGGERING COLLAPSE OF THE PRESOLAR DENSE CLOUD CORE AND INJECTING SHORT-LIVED RADIOISOTOPES WITH A SHOCK WAVE. II. VARIED SHOCK WAVE AND CLOUD CORE PARAMETERS

A variety of stellar sources have been proposed for the origin of the short-lived radioisotopes that existed at the time of the formation of the earliest solar system solids, including Type II supernovae (SNe), asymptotic giant branch (AGB) and super-AGB stars, and Wolf-Rayet star winds. Our previous adaptive mesh hydrodynamics models with the FLASH2.5 code have shown which combinations of shock wave parameters are able to simultaneously trigger the gravitational collapse of a target dense cloud core and inject significant amounts of shock wave gas and dust, showing that thin SN shocks may be uniquely suited for the task. However, recent meteoritical studies have weakened the case for a direct SN injection to the presolar cloud, motivating us to re-examine a wider range of shock wave and cloud core parameters, including rotation, in order to better estimate the injection efficiencies for a variety of stellar sources. We find that SN shocks remain as the most promising stellar source, though planetary nebulae resulting from AGB star evolution cannot be conclusively ruled out. Wolf-Rayet (WR) star winds, however, are likely to lead to cloud core shredding, rather than to collapse. Injection efficiencies can be increased when the cloud is rotating about an axis aligned with the direction of the shock wave, by as much as a factor of {approx}10. The amount of gas and dust accreted from the post-shock wind can exceed that injected from the shock wave, with implications for the isotopic abundances expected for a SN source.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Triggering collapse of the presolar dense cloud core and injecting short-lived radioisotopes with a shock wave. III. Rotating three-dimensional cloud cores

A key test of the supernova triggering and injection hypothesis for the origin of the solar system's short-lived radioisotopes is to reproduce the inferred initial abundances of these isotopes. We present here the most detailed models to date of the shock wave triggering and injection process, where shock waves with varied properties strike fully three-dimensional, rotating, dense cloud cores. The models are calculated with the FLASH adaptive mesh hydrodynamics code. Three different outcomes can result: triggered collapse leading to fragmentation into a multiple protostar system; triggered collapse leading to a single protostar embedded in a protostellar disk; or failure to undergo dynamic collapse. Shock wave material is injected into the collapsing clouds through Rayleigh-Taylor fingers, resulting in initially inhomogeneous distributions in the protostars and protostellar disks. Cloud rotation about an axis aligned with the shock propagation direction does not increase the injection efficiency appreciably, as the shock parameters were chosen to be optimal for injection even in the absence of rotation. For a shock wave from a core-collapse supernova, the dilution factors for supernova material are in the range of ∼10{sup –4} to ∼3 × 10{sup –4}, in agreement with recent laboratory estimates of the required amount of dilution for {sup 60}Fe and {sup 26}Al. We conclude that a type II supernova remains as a promising candidate for synthesizing the solar system's short-lived radioisotopes shortly before their injection into the presolar cloud core by the supernova's remnant shock wave.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Advancements in modeling self-consistent core collapse supernovae with CHIMERA

We discuss advancements in modeling core-collapse supernovae with our code CHIMERA. We describe the status and details of our tracer particle method and its uses for post-processing nucleosynthesis and as a tool for broad core-collapse supernova (CCSN) model analyses. We also introduce our progress towards expanding a nuclear reaction network beyond the alphanetwork for the purpose of accurate in-situ nucleosynthesis, not only for core-collapse supernovae (CCSNe) in general, but for a special sub-class of supernovae called electron capture supernovae (ECSNe), which stem from progenitors stars between 8 and 10 M⊙. By using an advanced nuclear reaction network, our 2D and 3D code will allow for unparalleled studies of CCSNe and ECSNe ejecta.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Testing the Large-scale Environments of Cool-core and Non-cool-core Clusters with Clustering Bias

There are well-observed differences between cool-core (CC) and non-cool-core (NCC) clusters, but the origin of this distinction is still largely unknown. Competing theories can be divided into internal (inside-out), in which internal physical processes transform or maintain the NCC phase, and external (outside-in), in which the cluster type is determined by its initial conditions, which in turn leads to different formation histories (i.e., assembly bias). We propose a new method that uses the relative assembly bias of CC to NCC clusters, as determined via the two-point cluster-galaxy cross-correlation function (CCF), to test whether formation history plays a role in determining their nature. We apply our method to 48 ACCEPT clusters, which have well resolved central entropies, and cross-correlate with the SDSS-III/BOSS LOWZ galaxy catalog. We find that the relative bias of NCC over CC clusters is b = 1.42 ± 0.35 (1.6 σ different from unity). Our measurement is limited by the small number of clusters with core entropy information within the BOSS footprint, 14 CC and 34 NCC clusters. Future compilations of X-ray cluster samples, combined with deep all-sky redshift surveys, will be able to better constrain the relative assembly bias of CC and NCC clusters and determine the origin of the bimodality.

79 ASTRONOMY AND ASTROPHYSICS↗