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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Titanium embedded cage structure formation in Al{sub n}Ti{sup +} clusters and their interaction with Ar

Recently, Ar physisorption was used as a structural probe for the location of the Ti dopant atom in aluminium cluster cations, Al{sub n}Ti{sup +} [Lang et al., J. Am. Soc. Mass Spectrom. 22, 1508 (2011)]. As an experiment result, the lack of Ar complexes for n > n{sub c} determines the cluster size for which the Ti atom is located inside of an Al cage. To elucidate the decisive factors for the formation of endohedrally Al{sub n}Ti{sup +}, experimentalists proposed detailed computational studies as indispensable. In this work, we investigated, using the density functional theory, the structural and electronic properties of singly titanium doped cationic clusters, Al{sub n}Ti{sup +} (n = 16–21) as well as the adsorption of an Ar atom on them. The first endohedral doped cluster, with Ti encapsulated in a fcc-like cage skeleton, appears at n{sub c} = 21, which is the critical number consistent with the exohedral-endohedral transition experimentally observed. At this critical size the non-crystalline icosahedral growth pattern, related to the pure aluminium clusters, with the Ti atom in the surface, changes into a endohedral fcc-like pattern. The map of structural isomers, relative energy differences, second energy differences, and structural parameters were determined and analyzed. Moreover, we show the critical size depends on the net charge of the cluster, being different for the cationic clusters (n{sub c} = 21) and their neutral counterparts (n{sub c} = 20). For the Al {sub n} Ti {sup +} · Ar complexes, and for n < 21, the preferred Ar adsorption site is on top of the exohedral Ti atom, with adsorption energy in very good agreement with the experimental value. Instead, for n = 21, the Ar adsorption occurs on the top an Al atom with very low absorption energy. For all sizes the geometry of the Al{sub n}Ti{sup +} clusters keeps unaltered in the Ar-cluster complexes. This fact indicates that Ar adsorption does not influence the cluster structure, providing support to the experimental technique used. For n{sub c} = 21, the smallest size of endohedral Ti doped cationic clusters, the Ar binding energy decreases drastically, whereas the Ar-cluster distance increases substantially, point to Ar physisorption, as assumed by the experimentalists. Calculated Ar adsorption energies agree well with available experimental binding energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Hilbert space multireference coupled cluster tailored by matrix product states

In the past decade, the quantum chemical version of the density matrix renormalization group method has established itself as the method of choice for strongly correlated molecular systems. However, despite its favorable scaling, in practice, it is not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exist; in our group, we focused on the tailored coupled cluster (TCC) approach. This method works well in many situations; however, in exactly degenerate cases (with two or more determinants of equal weight), it exhibits a bias toward the reference determinant representing the Fermi vacuum. Although sometimes it is possible to use a compensation scheme to avoid this bias for energy differences, it is certainly a drawback. In order to overcome this bias of the TCC method, we have developed a Hilbert-space multireference version of tailored CC, which can treat several determinants on an equal footing. We have implemented and compared the performance of three Hilbert-space multireference coupled cluster (MRCC) variants—the state universal one and the Brillouin–Wigner and Mukherjee’s state specific ones. We have assessed these approaches on the cyclobutadiene and tetramethyleneethane molecules, which are both diradicals with exactly degenerate determinants at a certain geometry. We have also investigated the sensitivity of the results on the orbital rotation of the highest occupied and lowest unoccupied molecular orbital (HOMO–LUMO) pair, as it is well known that Hilbert-space MRCC methods are not invariant to such transformations.

Chemistry↗
DOE OSTI2024

Condition-Based Maintenance of a Circulating Water System of a Canadian Nuclear Power Plant using Machine Learning and Statistical Tools

Canada Deuterium Uranium pressurized-heavy-water reactors (PHWR) are a type of nuclear power plant that generate clean and reliable energy. The scope of this work is to automate data analysis methodologies to inform a condition-based maintenance strategy of a circulating water system (CWS) of a PHWR. The multiunit CWS provides a continuous supply of water to cool steam condensers, even during transient scenarios, thereby improving the thermal efficiency. This work aims to develop a machine learning (ML) based approach to detect anomalies in heterogeneous data of a CWS in a PHWR to help inform a predictive maintenance strategy. The heterogeneous data include textual and numeric time series data for a PHWR. Natural-language-processing (NLP)-based models are used to analyze textual data contained in work orders and operator logs and an event-timeseries correlation detection method is applied to assist anomalies diagnoses for CWS. An ML model Robust Linear Model (RLM) is also used to remove the seasonal variations in the system variable distributions based on distributions of environmental variables. A machine learning model, Density-Based Spatial Clustering of Applications with Noise (DBSCAN), trained on both original data and data without any seasonal variations will then be used to detect if an anomaly exists. Thus, by moving to an automated methodology to detect, classify, and forecast anomalies, the maintenance strategy would be based on component condition instead of a time-based schedule.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A domain decomposition method of stochastic PDEs: An iterative solution techniques using a two-level scalable preconditioner

Recent advances in high performance computing systems and sensing technologies motivate computational simulations with extremely high resolution models with capabilities to quantify uncertainties for credible numerical predictions. A two-level domain decomposition method is reported in this investigation to devise a linear solver for the large-scale system in the Galerkin spectral stochastic finite element method (SSFEM). In particular, a two-level scalable preconditioner is introduced in order to iteratively solve the large-scale linear system in the intrusive SSFEM using an iterative substructuring based domain decomposition solver. The implementation of the algorithm involves solving a local problem on each subdomain that constructs the local part of the preconditioner and a coarse problem that propagates information globally among the subdomains. The numerical and parallel scalabilities of the two-level preconditioner are contrasted with the previously developed one-level preconditioner for two-dimensional flow through porous media and elasticity problems with spatially varying non-Gaussian material properties. A distributed implementation of the parallel algorithm is carried out using MPI and PETSc parallel libraries. The scalabilities of the algorithm are investigated in a Linux cluster.

42 ENGINEERING↗
DOE OSTI2020

Stellar mass as a galaxy cluster mass proxy: application to the Dark Energy Survey redMaPPer clusters

Abstract We introduce a galaxy cluster mass observable, μ⋆, based on the stellar masses of cluster members, and we present results for the Dark Energy Survey (DES) Year 1 (Y1) observations. Stellar masses are computed using a Bayesian model averaging method, and are validated for DES data using simulations and COSMOS data. We show that μ⋆ works as a promising mass proxy by comparing our predictions to X-ray measurements. We measure the X-ray temperature–μ⋆ relation for a total of 129 clusters matched between the wide-field DES Y1 redMaPPer catalogue and Chandra and XMM archival observations, spanning the redshift range 0.1 < $z$ < 0.7. For a scaling relation that is linear in logarithmic space, we find a slope of α = 0.488 ± 0.043 and a scatter in the X-ray temperature at fixed μ⋆ of $\sigma _{{\rm ln} T_\mathrm{ X}|\mu _\star }= 0.266^{+0.019}_{-0.020}$ for the joint sample. By using the halo mass scaling relations of the X-ray temperature from the Weighing the Giants program, we further derive the μ⋆-conditioned scatter in mass, finding $\sigma _{{\rm ln} M|\mu _\star }= 0.26^{+ 0.15}_{- 0.10}$. These results are competitive with well-established cluster mass proxies used for cosmological analyses, showing that μ⋆ can be used as a reliable and physically motivated mass proxy to derive cosmological constraints.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A Look At Topics and Topic Clusters for DOE Laboratories, 1996 - 2021 [Slides]

Beginning in 2018, Elsevier through its Scopus database introduced topics to further refine its classification of publications: Previous classification schemes used concepts such as subject areas, e.g., physics and astronomy, chemistry, computer science, etc.; Topics, in contrast, are much more granular. There are over 96,000 and their titles/contents are very specific, e.g., “Multilayers; Interfaces (materials); Individual layer." Elsevier topic clusters or Clarivate citation topics represent good approaches to examining an institution’s scientific productivity areas. These approaches have the granularity that is not present in the previous categorization approaches used by these databases. The Elsevier topic clusters for the DOE Laboratories do not appear to vary that much over the 1996 – 2021 period. In some cases (ANL, LBNL, LANL, ORNL, and PNNL), there were over 1000 topic clusters at these Laboratories, but a consistent set formed the core of the publication activity. Diversity is viewed as a desirable property of a research portfolio. Examining the balance component of the DOE laboratories, the spread is uneven or not diverse. This may be due to the missions of these laboratories. The balance of a single university was unequal too.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2014

The Anatomy of Mr. Scan: A Dissection of Performance of an Extreme Scale GPU-Based Clustering Algorithm, In: 2014 5th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems

The emergence of leadership class systems with GPU-equipped nodes has the potential to vastly increase the performance of existing distributed applications. However, the inclusion of GPU computation into existing extreme scale distributed applications can reveal scalability issues that were absent in the CPU version. The issues exposed in scaling by a GPU can become limiting factors to overall application performance. We developed an extreme scale GPU-based application to perform data clustering on multi-billion point datasets. In this application, called Mr. Scan, we ran into several of these performance limiting issues. Through the use of complete end-to-end benchmarking of Mr. Scan (measuring time from reading and distribution to final output), we were able to identify three major sources of real world performance issues: data distribution, GPU load balancing, and system specific issues such as start-up time. These issues comprised a vast majority of the run time of Mr. Scan. Data distribution alone accounted for 68% of the total run time of Mr. Scan when processing 6.5 billion points on Cray Titan at 8192 nodes. With improvements in these areas, we have been able able to cut total run time of Mr. Scan from 17.5 minutes to 8.3 minutes when clustering 6.5 billion points.

Computer Science↗
DOE OSTI2026

Vapor-Phase Heteroatom Incorporation into Semiconductive Molecular-Scale Magic-Size Clusters

Magic-size metal chalcogenide clusters of molecular size exhibit well-defined structure and unique properties that might be further expanded with the incorporation or substitution of a second metal. Here, we report the postmodification of magic-size clusters synthesized in polymer thin films via exposure to volatile metal organic precursors commonly utilized for atomic layer deposition. Exposure of In 6 S 6 (CH 3 ) 6 clusters to dimethylcadmium results in exposure-dependent incorporation of Cd 2+ , which extends the optical absorbance of the clusters into the visible spectrum. The mechanism for Cd 2+ incorporation is consistent with Cd 2+ replacement of In 3+ that includes methyl ligand removal to maintain charge neutrality. Even for clusters embedded in a polymer matrix, ligand loss leads to sintering and transformation into larger nanoscale aggregates with zinc blende-type structure. The extent of Cd incorporation can be modulated by varying the process temperature and volatile metal organic exposure as well as the choice of volatile metal organic precursor. A computational thermodynamic analysis of heteroatom incorporation for several metals and chemistries reveals that both the stability of the substituted cluster and the favorability of reaction byproducts jointly determine the favorability of cation incorporation.

atomic layer deposition↗
DOE OSTI2013

Magnification Bias in Gravitational Arc Statistics

The statistics of gravitational arcs in galaxy clusters is a powerful probe of cluster structure and may provide complementary cosmological constraints. Despite recent progresses, discrepancies still remain among modelling and observations of arc abundance, specially regarding the redshift distribution of strong lensing clusters. Besides, fast "semi-analytic" methods still have to incorporate the success obtained with simulations. In this paper we discuss the contribution of the magnification in gravitational arc statistics. Although lensing conserves surface brightness, the magnification increases the signal-to-noise ratio of the arcs, enhancing their detectability. We present an approach to include this and other observational effects in semi-analytic calculations for arc statistics. The cross section for arc formation ({\sigma}) is computed through a semi-analytic method based on the ratio of the eigenvalues of the magnification tensor. Using this approach we obtained the scaling of {\sigma} with respect to the magnification, and other parameters, allowing for a fast computation of the cross section. We apply this method to evaluate the expected number of arcs per cluster using an elliptical Navarro--Frenk--White matter distribution. Our results show that the magnification has a strong effect on the arc abundance, enhancing the fraction of arcs, moving the peak of the arc fraction to higher redshifts, and softening its decrease at high redshifts. We argue that the effect of magnification should be included in arc statistics modelling and that it could help to reconcile arcs statistics predictions with the observational data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Calculating splittings between energy levels of different symmetry using path-integral methods

It is well known that path-integral methods can be used to calculate the energy splitting between the ground and the first excited state. Here we show that this approach can be generalized to give the splitting patterns between all the lowest energy levels from different symmetry blocks that lie below the first-excited totally symmetric state. We demonstrate this property numerically for some two-dimensional models. The approach is likely to be useful for computing rovibrational energy levels and tunnelling splittings in floppy molecules and gas-phase clusters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Photoelectron spectra of copper oxide cluster anions from first principles methods

We present results and analyses for the photoelectron spectra of small copper oxide cluster anions (CuO – , CuO – 2 , CuO – 3 , and Cu 2 O – ). The spectra are computed using various techniques, including density functional theory (DFT) with semi-local, global hybrid, and optimally tuned range-separated hybrid functionals, as well as many-body perturbation theory within the GW approximation based on various DFT starting points. The results are compared with each other and with the available experimental data. We conclude that as in many metal-organic systems, self-interaction errors are a major issue that is mitigated by hybrid functionals. However, these need to be balanced against a strong role of non-dynamical correlation—especially in smaller, more symmetric systems—where errors are alleviated by semi-local functionals. In conclusion, the relative importance of the two phenomena, including practical ways of balancing the two constraints, is discussed in detail.

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

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

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

Sub-system quantum dynamics using coupled cluster downfolding techniques

In this paper, we discuss extending the sub-system embedding sub-algebra coupled cluster (SES-CC) formalism and the double unitary coupled cluster (DUCC) ansatz to the time domain. As we demonstrated in earlier studies, it is possible, using these formalisms, to calculate the energy of the entire system as an eigenvalue of downfolded/effective Hamiltonian in the active space, that is identifiable with the sub-system of the composite system. In these studies, we demonstrated that downfolded Hamiltonians integrate out Fermionic degrees of freedom that do not correspond to the physics encapsulated by the active space. We extend these results to the time-dependent Schrödinger equation, showing that a similar construct is possible to partition a system into a sub-system that varies slowly in time and a remaining subsystem that corresponds to fast oscillations. This time dependent formalism allows coupled cluster quantum dynamics to be extended to larger systems and for the formulation of novel quantum algorithms based on the quantum Lanczos approach, which have recently been considered in the literature.

coupled cluster, Electron correlation, quantum dyn↗
DOE OSTI2017

Challenges of Particle Flow reconstruction in the CMS High-Granularity Calorimeter at the High-Luminosity LHC

The challenges of the High-Luminosity LHC (HL-LHC) are driven by the large number of overlapping proton-proton collisions (pileup) in each bunch-crossing and the extreme radiation dose to detectors at high pseudorapidity. To overcome this challenge CMS is developing an endcap electromagnetic+hadronic sampling calorimeter employing silicon sensors in the electromagnetic and front hadronic sections, comprising over 6 million channels, and highly-segmented plastic scintillators in the rear part of the hadronic section. This High-Granularity Calorimeter (HGCAL) will be the first of its kind used in a colliding beam experiment. Clustering deposits of energy over many cells and layers is a complex and challenging computational task, particularly in the high-pileup environment of HL-LHC. Baseline detector performance results are presented for electromagnetic and hadronic objects, and studies demonstrating the advantages of fine longitudinal and transverse segmentation are explored.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Inclusive breakup cross sections in reactions induced by the nuclides 6 He and 6,7 Li in the two-body cluster model

Calculations of inclusive α particle production are performed to interpret reaction experimental data induced by the two-neutron halo 6He and the isotopes 6,7 Li on different target nuclei. In this work, we have implemented the zero-range post-form DWBA to compute the elastic and nonelastic breakup cross sections. Integrated cross sections, angular distributions and spectra are presented. Projectiles are approximated as two-body clusters, namely 6 He as α+dineutron and 6 Li ( 7 Li) are interpreted as α+deuteron(triton). The São Paulo optical potential is employed in the calculation of the distorted wave functions for the incident channels, while standard phenomenological interactions are taken for the fragment-target interactions. Calculations for 6 Li and 7 Li furnish a good description of the data, while the reaction involving 6 He is found to be more complicated, where interpretation of the data must still be considered incomplete. The present analysis identifies an overall large contribution from inclusive breakup emission for all the cases studied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Preliminary Assessment of the Impact on Reactor Vessel dpa Rates Due to Installation of a Proposed Low Enriched Uranium (LEU) Core in the High Flux Isotope Reactor (HFIR)

An assessment of the impact on the High Flux Isotope Reactor (HFIR) reactor vessel (RV) displacements-per-atom (dpa) rates due to operations with the proposed low enriched uranium (LEU) core described by Ilas and Primm has been performed and is presented herein. The analyses documented herein support the conclusion that conversion of HFIR to low-enriched uranium (LEU) core operations using the LEU core design of Ilas and Primm will have no negative impact on HFIR RV dpa rates. Since its inception, HFIR has been operated with highly enriched uranium (HEU) cores. As part of an effort sponsored by the National Nuclear Security Administration (NNSA), conversion to LEU cores is being considered for future HFIR operations. The HFIR LEU configurations analyzed are consistent with the LEU core models used by Ilas and Primm and the HEU balance-of-plant models used by Risner and Blakeman in the latest analyses performed to support the HFIR materials surveillance program. The Risner and Blakeman analyses, as well as the studies documented herein, are the first to apply the hybrid transport methods available in the Automated Variance reduction Generator (ADVANTG) code to HFIR RV dpa rate calculations. These calculations have been performed on the Oak Ridge National Laboratory (ORNL) Institutional Cluster (OIC) with version 1.60 of the Monte Carlo N-Particle 5 (MCNP5) computer code.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Multivariate Analysis of Sensor Data NSARD Poster

Poster for the cancelled NSARD meeting. The Federal Program Manager, Angie Waterworth, plans to send posters out to all planned attendees, even though the poster will NO LONGER BE PRESENTED.

97 MATHEMATICS AND COMPUTING↗