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Results for “topological analysis”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Host-guest prospects of neodymium and gadolinium ultraphosphate frameworks for nuclear waste storage: Multi-temperature topological analysis of nanoporous cages in RP{sub 5}O{sub 14}

Highlights: • The temperature-dependent cage topologies of RP{sub 5}O{sub 14} (R = Nd or Gd) were examined. • A topological analysis revealed similar cage structure for RP{sub 5}O{sub 14} (R = Nd or Gd). • One exception: the 8/4 cage topology of NdP{sub 5}O{sub 14} lacks structural cross-linking. • Volume (UO{sub 2} or PuO{sub 2}) ≫ 8/4 topology in RP{sub 5}O{sub 14} (R = Nd or Gd). • RP{sub 5}O{sub 14} (R = Nd or Gd) are good prospective host media for nuclear waste storage. - Abstract: Rare-earth ultraphosphate (RP{sub 5}O{sub 14}) framework materials are potential host media for nuclear waste storage, since cages within their nanoporous structures have volumes that match well those of prospective guests such as uranium or plutonium ions. Good volume matches of host cages and guest compounds are nonetheless not the only structural requirement for ensuring viable nuclear waste storage. Host structures also need to be stable enough to withstand the typical environmental conditions of long-term storage of spent nuclear fuel. To this end, the nanoporous cage topologies of neodymium and gadolinium ultraphosphate, NdP{sub 5}O{sub 14} and GdP{sub 5}O{sub 14}, are investigated as a function of temperature. Topological analysis shows that, while both compounds are essentially isostructural, thus displaying the same type of cage structures, the cage volumes of NdP{sub 5}O{sub 14} are significantly larger than those of GdP{sub 5}O{sub 14}, with one stark exception. This exception concerns the cage of NdP{sub 5}O{sub 14} whose 8/4 topology lacks structural cross-linking that would otherwise give it much more strength. This 'squashed' cage appears to owe its origins to the specific nature of crystallographic twinning in NdP{sub 5}O{sub 14}, which causes strain that needs alleviating; squashing the 8/4 cage in NdP{sub 5}O{sub 14} would be the most susceptible option towards this end, since its cage manifests the weakest structural construct. GdP{sub 5}O{sub 14} succumbs to a gradual contraction of its 8/4 cage only with increasing temperature above 300 K; this is well below its second-order monoclinic-to-orthorhombic phase transition at 420–430 K; which is 420 K for NdP{sub 5}O{sub 14}. Fortunately, the volumes of heavy metal ions that arise from spent nuclear fuels do not match the size requirements of cages with 8/4 topology in RP{sub 5}O{sub 14} hosts needed for encapsulation; otherwise, radiation leakage of such containment would present a risk. Both NdP{sub 5}O{sub 14} and GdP{sub 5}O{sub 14} would therefore seem to offer good prospects as host media for nuclear waste storage.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

The Effect of Data Transformations on Scalar Field Topological Analysis of High-Order FEM Solutions

High-order finite element methods (HO-FEM) are gaining popularity in the simulation community due to their success in solving complex flow dynamics. There is an increasing need to analyze the data produced as output by these simulations. Simultaneously, topological analysis tools are emerging as powerful methods for investigating simulation data. Yet, most of the current approaches to topological analysis have had limited application to HO-FEM simulation data for two reasons. First, the current topological tools are designed for linear data (polynomial degree one), but the polynomial degree of the data output by these simulations is typically higher (routinely up to polynomial degree six). Second, the simulation data and derived quantities of the simulation data have discontinuities at element boundaries, and these discontinuities do not match the input requirements for the topological tools. One solution to both issues is to transform the high-order data to achieve low-order, continuous inputs for topological analysis. Nevertheless, there has been little work evaluating the possible transformation choices and their downstream effect on the topological analysis. We perform an empirical study to evaluate two commonly used data transformation methodologies along with the recently introduced L-SIAC filter for processing high-order simulation data. Our findings indicate diverse behaviors are possible. We offer some guidance about how best to consider a pipeline of topological analysis of HO-FEM simulations with the currently available implementations of topological analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Topological analysis of third-row main group dicarbides with molecular oxygen: A theoretical study

Topological analysis of third-row main group dicarbides with molecular oxygen is calculated using density functional theory (DFT). In addition, Bader topological analysis show large electron density at the bond critical point (BCP) between carbon of C{sub 2}X cluster and oxygen (of molecular oxygen), inferring that the C–O bonding to be more shared-type as compared to that of X - O bonding. This fact is also confirmed by larger positive value of electron density (ρ) and negative ∇{sup 2}ρ. Similar conclusion is also obtained from the delocalization index (δ) which, in the case of C-O is found to be comparatively large.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Topological Analysis of Temporal Hypergraphs

In this work we study the topological properties of temporal hypergraphs. Hypergraphs provide a higher dimensional generalization of a graph that is capable of capturing multi-way connections. As such, they have become an integral part of network science. A common use of hypergraphs is to model events as hyperedges in which the event can involve many elements as nodes. This provides a more complete picture of the event in comparison to the standard dyadic connection limitation of a graph. However, a common attribution to events is temporal information as an interval for when the event occurred. Consequently, a temporal hypergraph is born which accurately captures both the temporal information of events as well as their multi-way connections. Common tools for studying these temporal hypergraphs typically use summary statistics of snapshots from a sliding window procedure to capture changes in the underlying dynamics. However, these do not provide insight into how the changing structure of the hypergraph evolves and which components of the temporal hypergraph persist and are influential to the underlying system. To alleviate this need we leverage zigzag persistence from the field of Topological Data Analysis (TDA) to study the change in topological structure of time-evolving hypergraphs. We apply our pipeline to both a cyber security and social network dataset and show how the topological structure of their temporal hypergraphs change and can be used to understand the underlying dynamics.

hypergraphs, topological data analysis, zigzag per↗
DOE OSTI2019

Direct air capture of CO 2 – topological analysis of the experimental electron density (QTAIM) of the highly insoluble carbonate salt of a 2,6-pyridine-bis(iminoguanidine), (PyBIGH 2 )(CO 3 )(H 2 O) 4

Chemical bonding and all intermolecular interactions in the highly insoluble carbonate salt of a 2,6-pyridine-bis(iminoguanidine), (PyBIGH 2 )(CO 3 )(H 2 O) 4 , recently employed in the direct air capture of CO 2 via crystallization, have been analyzed within the framework of the quantum theory of atoms in molecules (QTAIM) based on the experimental electron density derived from X-ray diffraction data obtained at 20 K. Accurate hydrogen positions were included based on an analogous neutron diffraction study at 100 K. Topological features of the covalent bonds demonstrate the presence of multiple bonds of various orders within the PyBIGH 2 2+ cation. Strong hydrogen bonds define ribbons comprising carbonate anions and water molecules. These ribbons are linked to stacks of essentially planar dications via hydrogen bonds from the guanidinium moieties and an additional one to the pyridine nitrogen. The linking hydrogen bonds are approximately perpendicular to the anion–water ribbons. The observation of these putative interactions provided motivation to characterize them by topological analysis of the total electron density. Thus, all hydrogen bonds have been characterized by the properties of their (3,−1) bond critical points. Weaker interactions between the PyBIGH 2 2+ cations have similarly been characterized. Integrated atomic charges are also reported. A small amount of cocrystallized hydroxide ion (∼2%) was also detected in both the X-ray and neutron data, and included in the multipole model for the electron-density refinement. The small amount of additional H + required for charge balance was not detected in either the X-ray or the neutron data. The results are discussed in the context of the unusually low aqueous solubility of (PyBIGH 2 )(CO 3 )(H 2 O) 4 and its ability to sequester atmospheric CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Development of a topology analysis tool for fifth-generation district heating and cooling networks

Fifth generation district heating and cooling networks are characterized by supply temperatures in the ambient range of 15-25 degrees C, which not only reduces heat loss but also allows for integrating various kinds of low-temperature waste heat sources. The ability of these networks to absorb waste heat that is normally unrecoverable makes them an attractive solution for the future energy supply of urban areas. To enhance the adoption of these networks, this paper describes the development of a software tool to analyze the feasibility of fifth-generation of district heating and cooling systems in both new and existing districts. The research attempts to answer the question: 'Which buildings should be connected to a low-temperature hydraulic network given both the incremental benefits and costs relative to the scenario of decentralized (dedicated) heating and cooling systems for each building?' Therefore, all possible network layouts of the buildings are considered where the heating and cooling demands of each building are met by the fifth-generation of district heating and cooling network. For the heating and cooling load characterization of the buildings, reduced-order models are used while renewable energy and waste heat sources are included in the network. The focus of the research lies in the development of a hydraulic model for flexible use in the urban energy modeling and the optimization of the fifth-generation of district heating and cooling network topology for a given urban district. This research displays simulation results that quantify the performance of the fifth-generation of district heating and cooling network based on various output metrics, including primary energy usage, carbon dioxide emissions, and network implementation cost.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Topological analysis of void space in phosphate frameworks: Assessing storage properties for the environmentally important guest molecules and ions: CO 2 , H 2 O, UO 2 , PuO 2 , U, Pu, Sr 2+ , Cs + , CH 4 , and H 2

The entrapment of environmentally important materials to enable containment of polluting wastes from industry or energy production, storage of alternative fuels, or water sanitation, is of vital and immediate importance. Many of these materials are small molecules or ions that can be encapsulated via their adsorption into framework structures to create a host-guest complex. This is an ever-growing field of study and, as such, the search for more suitable porous materials for environmental applications is fundamental to progress. However, many industrial areas that require the use of adsorbents are fraught with practical challenges such as high temperatures, rapid gas expansion, radioactivity, or repetitive gas cycling, that the host material must withstand. Inorganic phosphates have a proven history of rigid structures, thermal stability, and are suspected to possess good resistance to radiation over geologic time scales. Furthermore, various experimental studies have established their ability to adsorb small molecules, such as water. In light of this, all known crystal structures of phosphate frameworks with meta- (P 3 O 9 ) or ultra- (P 5 O 14 ) stoichiometries are combined in a data-mining survey together with all theoretically possible structures of Ln a P b O c (where a, b, c are any integer, and Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, or Tm) that are statistically likely to form. Topological patterns within these framework structures are used to assess their suitability for hosting a variety of small guest molecules or ions that are important for environmental applications: CO 2 , H 2 O, UO 2 , PuO 2 , U, Pu, Sr 2+ , Cs + , CH 4 and H 2 . A range of viable phosphate-based host-guest complexes are identified from this data-mining and pattern-based structural analysis. Moreover, distinct topological preferences for hosting such guests are found, and metaphosphate stoichiometries are generally preferred over ultraphosphate configurations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

A topological analysis of large-scale structure, studied using the CMASS sample of SDSS-III

We study the three-dimensional genus topology of large-scale structure using the northern region of the CMASS Data Release 10 (DR10) sample of the SDSS-III Baryon Oscillation Spectroscopic Survey. We select galaxies with redshift 0.452 < z < 0.625 and with a stellar mass M {sub stellar} > 10{sup 11.56} M {sub ☉}. We study the topology at two smoothing lengths: R {sub G} = 21 h {sup –1} Mpc and R {sub G} = 34 h {sup –1} Mpc. The genus topology studied at the R {sub G} = 21 h {sup –1} Mpc scale results in the highest genus amplitude observed to date. The CMASS sample yields a genus curve that is characteristic of one produced by Gaussian random phase initial conditions. The data thus support the standard model of inflation where random quantum fluctuations in the early universe produced Gaussian random phase initial conditions. Modest deviations in the observed genus from random phase are as expected from shot noise effects and the nonlinear evolution of structure. We suggest the use of a fitting formula motivated by perturbation theory to characterize the shift and asymmetries in the observed genus curve with a single parameter. We construct 54 mock SDSS CMASS surveys along the past light cone from the Horizon Run 3 (HR3) N-body simulations, where gravitationally bound dark matter subhalos are identified as the sites of galaxy formation. We study the genus topology of the HR3 mock surveys with the same geometry and sampling density as the observational sample and find the observed genus topology to be consistent with ΛCDM as simulated by the HR3 mock samples. We conclude that the topology of the large-scale structure in the SDSS CMASS sample is consistent with cosmological models having primordial Gaussian density fluctuations growing in accordance with general relativity to form galaxies in massive dark matter halos.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Understanding Lithium Solvation and Diffusion through Topological Analysis of First-Principles Molecular Dynamics

The performance of lithium-ion batteries is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact, both, the solvation and diffusivity of Li ions. In this work, we present our application of the topological techniques to extract and predict such behavior in the data generated by the first-principles molecular dynamics simulation of Li ions in an important organic solvent -ethylene carbonate. More specifically, we use the scalar topology of the electron charge density field to analyze the evolution of the solvation structures. This allows us to derive a parameter-free bond definition for lithium-oxygen bonds, to provide a quantitative measure for bond strength, and to understand the regions of influence of each atom in the simulation. This has provided new insights into how and under what conditions certain bonds may form and break. As a result, we can identify and, more importantly, predict, unstable configurations in solvation structures. This can be very useful in understanding when small changes to the atoms' movements can cause significantly different bond structures to evolve. Ultimately, this promises to allow scientists to explore lithium ion solvation and diffusion more systematically, with the aim of new insights and potentially accelerating the calculations themselves.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Topological analysis of X-ray CT data for the recognition and trending of subtle changes in microstructure under material aging

X-ray computed tomography (CT) is an established non-destructive tool for 3D imaging of multiphasic composites. Numerous applications of X-ray CT in medical diagnosis and materials characterization have been reported, many involving field-specific innovations in the imaging technology itself. Yet, quantitative summarization to link image features to properties of interest has been rare. Here we address this issue by employing state-of-the-art technics in scalar field topology for the summarization of X-ray CT images of an example biphasic system. By varying processing-parameters we create different microstructures, evolve them through accelerated thermal aging, CT-image them pre- and post-aged, and demonstrate the ability of our image summarization method to systematically track process- and age-related changes, which can often be very subtle. A novel aspect of the algorithm involves recognition over multiple resolution levels, which provides deeper insight into the pattern relationship between grain-like features and their neighbors. The method is general, adaptable to diverse image reconstruction methods and materials systems, and particularly useful in applications where practical constraints on the sample-size limits the reliable use of more complex models, e.g., convolutional neural networks.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Topological Analysis of The SPOKE Graph

The SPOKE graph [2, 6] is a sparse decorated semantic graph representing a collection of knowledge collected in many scientific databases from the fields of healthcare, biochemistry, chemistry, biology, et cetera. This knowledge graph is stored as a relational dataset decorated with metadata on each constituent vertex and edge. Formally, the graph is G(V, E, D), where V is a set of n vertices V := {1, ..., n} and edges of the form (i, j) ϵ E for i, j ϵ V, and table D that for any item in V υ E stores unstructured data such as vertex/edge type, nature of a relationship, et cetera. D(i) = {data involving vertex i ϵ V}, and D(i, j) = {data involving edge (i, j) ϵ E}. Here, we treat the graph as undirected in the sense that a direct relationship for (i, j) causes a (possibly opposite) reverse direct relationship for (j, i). The SPOKE graph G(V, E, D) is formed by processing a collection of relational datasets from medicine, chemistry, and biology, connecting many entities. Here, we analyze an instance from 2019, Spoke-20190707, where a graph file contains 6.16M edges and associated metadata and a vertex file contains 2.15M vertices and the associated metadata. There are 12 different types of vertex entities; all edge types used are implicit (see §2). There is other metadata in D on edges and vertices, but we just use the topology and the vertex labels in this report. SPOKE is growing as more knowledge is gained and more datasets are added. SPOKE is likely to grow 10x during the next phase of this project, and we therefore would like to consider topoligical analysis techniques that are scalable to several orders of magnitude larger than the current dataset (say >1B edges).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Topological analysis of void spaces in tungstate frameworks: Assessing storage properties for the environmentally important guest molecules and ions: CO 2 , UO 2 , PuO 2 , U, Pu, Sr 2+ , Cs + , CH 4 , and H 2

The identification of inorganic materials, which are able to encapsulate environmentally important small molecules or ions via host-guest interactions, is crucial for the design and development of next-generation energy sources and for storing environmental waste. Especially sought after are molecular sponges with the ability to incorporate CO 2 , gas pollutants, or nuclear waste materials such as UO 2 and PuO 2 oxides or U, Pu, Sr 2+ or Cs + ions. Porous framework structures promise very attractive prospects for applications in environmental technologies, if they are able to incorporate CH 4 for biogas energy applications, or to store H 2 , which is important for fuel cells e.g. in the automotive industry. All of these applications should benefit from the host being resistant to extreme conditions such as heat, nuclear radiation, rapid gas expansion, or wear and tear from heavy gas cycling. As inorganic tungstates are well known for their thermal stability, and their rigid open-framework networks, the potential of Na 2 O-Al 2 O 3 -WO 3 and Na 2 O-WO 3 phases for such applications was evaluated. To this end, all known experimentally-determined crystal structures with the stoichiometric formula M a M’ b W c O d (M = any element) are surveyed together with all corresponding theoretically calculated Na a Al b W c O d and Na x W y O z structures that are statistically likely to form. Network descriptors that categorize these host structures are used to reveal topological patterns in the hosts, including the nature of porous cages which are able to accommodate a certain type of guest; this leads to the classification of preferential structure types for a given environmental storage application. Crystal structures of two new tungstates NaAlW 2 O 8 (1) and NaAlW 3 O 11 (2) and one updated structure determination of Na 2 W 2 O 7 (3) are also presented from in-house X-ray diffraction studies, and their potential merits for environmental applications are assessed against those of this larger data-sourced survey. Altogether, results show that tungstate structures with three-nodal topologies are most frequently able to accommodate CH 4 or H 2 , while CO 2 appears to be captured by a wide range of nodal structure types. The computationally generated host structures appear systematically smaller than the experimentally determined structures. For the structures of 1 and 2, potential applications in nuclear waste storage seem feasible.

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

Topological charge analysis of ultrafast single skyrmion creation

Magnetic skyrmions are topologically nontrivial spin textures of potential interest for future information storage applications, and for such purposes, the control and understanding of single skyrmion creation is required. As such, a scheme is analyzed to create single N&#233el-type and Bloch-type skyrmions in helimagnetic thin films utilizing the dynamical excitations induced by the Oersted field and the spin transfer torque given by a vertically injected spin-polarized current. A topological charge analysis using a lattice version of the topological charge provides insight into the locally triggered transition from a trivial to a nontrivial topological spin texture of the N&#233el or Bloch type skyrmion. The topological protection of the magnetic skyrmion is determined by the symmetric Heisenberg exchange energy. The critical switching current density is ~107 A/cm 2 , which decreases with the easy-plane type uniaxial anisotropy and thermal fluctuations. The in-plane spin polarization of the injected current performs better than out-of-plane polarization, and it provides ultrafast switching times (within 100 ps) and reliable switching outcomes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗