Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “clustering coefficient”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A reaction mechanism for plasma electrolysis of AgNO 3 forming silver nanoclusters and nanoparticles

In plasma-driven solution electrolysis (PDSE), gas-phase plasma-produced species interact with an electrolytic solution to produce, for example, nanoparticles. An atmospheric pressure plasma jet (APPJ) directed onto a liquid solution containing a metallic salt will promote reduction of metallic ions in solution, generating metallic clusters that nucleate to form nanoparticles. In this article, results from a computational investigation are discussed of a PDSE process in which a radio-frequency APPJ sustained in helium impinges on a silver nitrate solution, resulting in growth of silver nanoparticles. A reaction mechanism was developed and implemented in a global plasma chemistry model to predict nanoparticle growth. To develop the reaction mechanism, density functional theory was used to generate probable silver growth pathways up to Ag 9 . Neutral clusters larger than Ag 9 were classified as nanoparticles. Kinetic reaction rate coefficients for thermodynamically favorable growth pathways were estimated based on an existing, empirically determined base reaction mechanism for smaller Ag particle interactions. These rates were used in conjunction with diffusion-controlled reaction rate coefficients that were calculated for other Ag species. The role of anions in reduction of Agn ions in forming nanoparticles is also discussed. Oxygen containing impurities or admixtures to the helium, air entrainment into the APPJ, and dissociation of saturated water vapor above the solution can produce additional reactive oxygen species in solution, resulting in the production of anions and O 2 – in particular. For a given molarity, delivering a sufficient fluence of reducing species will produce similar nanoparticle densities and sizes for all applied power levels. In conclusion, comparisons are made to alternate models for nanoparticle formation, including charged nanoparticles and use of direct current plasmas.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Inelastic rate coefficients for collisions of C 4 H - with H 2

Carbon-chain anions were recently detected in the interstellar medium. These very reactive species are used as tracers of the physical and chemical conditions in a variety of astrophysical environments. However, the local thermodynamic equilibrium conditions are generally not fulfilled in these environments. Therefore, collisional as well as radiative rates are needed to accurately model the observed emission lines. We determine in this work the state-to-state rate coefficients of C 4 H- in collision with both ortho- and para-H 2 . A new ab initio 4D potential energy surface was computed using explicitly correlated coupled-cluster procedures. This surface was then employed to determine rotational excitation and de-excitation cross-sections and rate coefficients for the first 21 rotational levels (up to rotational level j 1 = 20) using the close-coupling method, while the coupled-state approximation was used to extend the calculations up to j 1 = 30. State-to-state rate coefficients were obtained for the temperature range 2–100K. The differences between the ortho- and para-H 2 rate coefficients are found to be small.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Structure and dynamics of $\mathrm{Fe_{90}}$$\mathrm{Si_3}$$\mathrm{O_7}$ liquids close to Earth's liquid core conditions

Using an artificial neural-network machine learning interatomic potential, we have performed molecular dynamics simulations to study the structure and dynamics of $\mathrm{Fe_{90}}$$\mathrm{Si_3}$$\mathrm{O_7}$ liquid close to the Earth's liquid core conditions. Here, the simulation results reveal that the short-range structural order (SRO) in the $\mathrm{Fe_{90}}$$\mathrm{Si_3}$$\mathrm{O_7}$ liquid is very strong. About 80% of the atoms are arranged in crystallinelike SRO motifs. In particular, ~ $70$% of Fe-centered clusters can be classified as either hexagonal-close-packed-like or icosahedrallike SRO motifs. The SRO clusters centered on Fe, Si, or O atoms are strongly intermixed and homogenously distributed throughout the liquid. The atomic structure of the liquid and the fractions of dominant SRO clusters are not sensitive to pressure/temperature used in the simulations except that the SRO of the O-centered clusters is enhanced close to inner core pressures. The O-diffusion coefficient is about two to three times larger than the Fe and Si ions and increases more rapidly in the deeper core regions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Temperature-induced gradual polymorphic structural crossover in liquid indium, tin, and antimony

Temperature-induced polymorphic structural crossover in metallic liquid indium (In), tin (Sn), and antimony (Sb) is investigated by in situ high-energy x-ray diffraction and ab initio molecular dynamics simulations. The results demonstrate the existence of a temperature-induced reversible and gradual structural crossover in these three liquids, reflecting from both “static” structures, e.g., peak positions of the structure factor and pair distribution function, bond angle distribution, number of tetrahedra, cluster connection, free volume, and dynamical behaviors, including the relaxation time, diffusion coefficient, and non-Gaussian parameter. Further, the main difference from liquid In, Sn, to Sb is that not only the large-sized free volume but also the anharmonicity and the dynamical heterogeneity increase significantly with the appearance of strong covalent bonds. These findings will deepen the understanding of liquid structure and the liquid-liquid transition in metallic liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Tunable-fidelity wave functions for the ab initio description of scattering and reactions

Here, the no-core shell model (NCSM) is an ab initio method that solves the nuclear many-body problem by expanding the many-particle wave function into a (typically) harmonic oscillator basis and minimizing the energy to obtain the expansion coefficients. Extensions of the NCSM, such as its coupling with microscopic-cluster basis states, further allow for an ab initio treatment of light-ion nuclear reactions of interest for both astrophysics and nuclear technology applications. A downside of the method is the exponential scaling of the basis size with increasing number of nucleons and excitation quanta, which limits its applicability to mass A ≲ 16 nuclei, except for variants where the basis is further down-selected via some truncation scheme. We consider a basis selection method for the NCSM that was first introduced in the context of the large-scale shell model and captures the essential degrees of freedom of the nuclear wave function leading to a favorable complexity scaling for calculations and enabling ab initio reaction calculations in sd-shell nuclei. The particle configurations within the NCSM basis are ordered based on their contribution to the first moment of the Hamiltonian matrix that results from the projection onto the many-body basis. The truncation scheme then consists in retaining only the lowest-first-moment configurations, which typically contain only few many-body basis states (Slater determinants). As the energy threshold above which configurations are disregarded is increased, the size of the basis becomes an almost-continuous variable, allowing for tunable fidelity in the obtained wave functions. The resulting wave functions can then be used directly in ab initio reaction calculations. We present calculations for 7 Li and n + 12 C scattering using nucleon-nucleon interactions derived from chiral effective field theory and softened using the similarity renormalization group method. The obtained energy levels invariably demonstrate exponential convergence with the size of the basis, and we find improved convergence in scattering calculations. To demonstrate the possibilities enabled by the approach, we also present a first calculation for the scattering of neutrons from 24 Mg. The method presented in this work appears promising for future studies of nuclei with mass A > 16, opening multiple future research directions impacting both nuclear astrophysics and nuclear technology applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Zwicky Transient Facility and Globular Clusters: the Period–Luminosity and Period–Luminosity–Color Relations for Late-type Contact Binaries

In this work, we aimed to derive the gri-band period–luminosity (PL) and period–luminosity–color (PLC) relations for late-type contact binaries, for the first time, located in globular clusters, using the homogeneous light curves collected by the Zwicky Transient Factory (ZTF). We started with 79 contact binaries in 15 globular clusters, and retained 30 contact binaries in 10 globular clusters that have adequate numbers of data points in the ZTF light curves and are unaffected by blending. Magnitudes at mean and maximum light of these contact binaries were determined using a fourth-order Fourier expansion, while extinction corrections were done using the Bayerstar2019 3D reddening map together with adopting the homogeneous distances to their host globular clusters. After removing early-type and “anomaly” contact binaries, our derived gri-band PL and period–Wesenheit (PW) relations exhibited a much larger dispersion with large errors on the fitted coefficients. Nevertheless, the gr-band PL and PW relations based on this small sample of contact binaries in globular clusters were consistent with those based on a larger sample of nearby contact binaries. Good agreements of the PL and PW relations suggested both samples of contact binaries in the local Solar neighborhood and in the distant globular clusters can be combined and used to derive and calibrate the PL, PW, and PLC relations. The final derived gr-band PL, PW, and PLC relations were much improved over those based on the limited sample of contact binaries in the globular clusters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Bismuth-oxo Clusters for Next Generation Extreme Ultraviolet Light Photolithography

Photolithography is the primary technique used for the patterning of semiconducting materials for chip manufacturing; however, as requisite pattern dimensions and feature sizes continue to decrease, state-of-the-art lithographic methods now require the use of 13.5 nm extreme ultraviolet (EUV) light. The shift toward these higher energy wavelengths of light has resulted in a need for new single component materials, with high EUV absorption cross sections and high etch resistance. Herein, we report the exploration of Bi 9 O 7 (hfac) 13 as the first bismuth oxo cluster based EUV photoresist. It was determined this material has an exceptional EUV linear absorption coefficient (24 μm –1 ), nearly an order of magnitude larger than commercially available chemically amplified resists (CARs) (∼5 μm –1 ). Additionally, the resist was determined to be highly sensitive to EUV exposure and displayed a dose-to-gel of 10 mJ/cm 2 , undergoing ligand decomposition during exposure and cross-linking during the postexposure bake, which was supported by FTIR and residual gas analysis. In conclusion, this class of bismuth-oxo cluster resists can lead to the development of more efficient, effective and safe EUV resist materials required for next-generation photolithography.

MacKenzie, Harvey K. [Univ. of Victoria, BC (Canad↗
DOE OSTI2026

Jordan–Wigner Transformation for the Description of Strong Correlation in Fermionic Systems

Seniority is a useful way of organizing Hilbert space for strongly correlated systems. The exact zero-seniority wave function, doubly occupied configuration interaction (DOCI), provides accurate results (given the right orbitals) for many strongly correlated electronic systems but has a combinatorial computational cost. In many cases, pair coupled cluster doubles provide a polynomial-cost approximation that closely reproduces the energies of DOCI, but it breaks down in some cases and, as shown herein, it does not provide particularly good density matrices. In this article, we demonstrate that by using the Jordan–Wigner transformation to turn the seniority zero problem back into a Fermionic one, we can provide mean-field variational results of DOCI quality for the Hubbard model and a few small molecular dissociation examples, with polynomial cost, both for the energies and for density matrices, all while being protected from collapse. This success is rooted in the proof we provide, showing that the Hartree–Fock wave function on the Jordan–Wigner-transformed Hamiltonian transforms back to variational coupled cluster doubles in the seniority zero representation, but restricted to have determinant rather than permanent amplitude coefficients, without compromising its overall accuracy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Galaxy–galaxy lensing with the DES-CMASS catalogue: measurement and constraints on the galaxy-matter cross-correlation

ABSTRACT The DMASS sample is a photometric sample from the DES Year 1 data set designed to replicate the properties of the CMASS sample from BOSS, in support of a joint analysis of DES and BOSS beyond the small overlapping area. In this paper, we present the measurement of galaxy–galaxy lensing using the DMASS sample as gravitational lenses in the DES Y1 imaging data. We test a number of potential systematics that can bias the galaxy–galaxy lensing signal, including those from shear estimation, photometric redshifts, and observing conditions. After careful systematic tests, we obtain a highly significant detection of the galaxy–galaxy lensing signal, with total S/N = 25.7. With the measured signal, we assess the feasibility of using DMASS as gravitational lenses equivalent to CMASS, by estimating the galaxy-matter cross-correlation coefficient rcc. By jointly fitting the galaxy–galaxy lensing measurement with the galaxy clustering measurement from CMASS, we obtain $r_{\rm cc}=1.09^{+0.12}_{-0.11}$ for the scale cut of $4 \, h^{-1}{\rm \,\,Mpc}$ and $r_{\rm cc}=1.06^{+0.13}_{-0.12}$ for $12 \, h^{-1}{\rm \,\,Mpc}$ in fixed cosmology. By adding the angular galaxy clustering of DMASS, we obtain rcc = 1.06 ± 0.10 for the scale cut of $4 \, h^{-1}{\rm \,\,Mpc}$ and rcc = 1.03 ± 0.11 for $12 \, h^{-1}{\rm \,\,Mpc}$. The resulting values of rcc indicate that the lensing signal of DMASS is statistically consistent with the one that would have been measured if CMASS had populated the DES region within the given statistical uncertainty. The measurement of galaxy–galaxy lensing presented in this paper will serve as part of the data vector for the forthcoming cosmology analysis in preparation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A Generative Model for Realistic Galaxy Cluster X-Ray Morphologies

Abstract The X-ray morphologies of clusters of galaxies display significant variations, reflecting their dynamical histories and the nonlinear dependence of X-ray emissivity on the density of the intracluster gas. Qualitative and quantitative assessments of X-ray morphology have long been considered a proxy for determining whether clusters are dynamically active or “relaxed.” Conversely, the use of circularly or elliptically symmetric models for cluster emission can be complicated by the variety of complex features realized in nature, spanning scales from megaparsecs down to the resolution limit of current X-ray observatories. In this work, we use mock X-ray images from simulated clusters from The Three Hundred project to define a basis set of cluster image features. We take advantage of the clusters’ approximate self-similarity to minimize the differences between images before encoding the remaining diversity through a distribution of high-order polynomial coefficients. Principal component analysis then provides an orthogonal basis for this distribution, corresponding to natural perturbations from an average model. This representation allows novel, realistically complex X-ray cluster images to be easily generated, and we provide code to do so. The approach provides a simple way to generate training data for cluster image analysis algorithms and could be straightforwardly adapted to generate clusters displaying specific types of features or selected by physical characteristics available in the original simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A fast and sensitive size-exclusion chromatography method for plasma extracellular vesicle proteomic analysis

Extracellular vesicles (EVs) carry diverse biomolecules derived from their parental cells, making their components excellent biomarker candidates. However, purifying EVs is a major hurdle in biomarker discovery since current methods require large amounts of samples, are time-consuming and typically have poor reproducibility. Here we describe a simple, fast, and sensitive EV fractionation method using size exclusion chromatography (SEC) on a fast protein liquid chromatography (FPLC) system. Our method uses a Superose 6 Increase 5/150, which has a bed volume of 2.9 mL. The FPLC system and small column size enable reproducible separation of only 50 µL of human plasma in 15 min. To demonstrate the utility of our method, we used longitudinal samples from a group of individuals who underwent intense exercise. A total of 838 proteins were identified, of which, 261 were previously characterized as EV proteins, including classical markers, such as cluster of differentiation (CD)9 and CD81. Quantitative analysis showed low technical variability with correlation coefficients greater than 0.9 between replicates. The analysis captured differences in relevant EV proteins involved in response to physical activity. Our method enables fast and sensitive fractionation of plasma EVs with low variability, which will facilitate biomarker studies in large clinical cohorts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Cluster dynamics simulation of xenon diffusion during irradiation in UO 2

Diffusion of fission gas in UO 2 nuclear fuel impacts several important performance metrics, such as fission gas release, swelling, and thermal conductivity. Current empirical models of fission gas release have significant uncertainty, some of which derives from the bulk diffusion rate and its dependence on, for example, fuel chemistry and irradiation. In this work, we have applied the previously-developed Free Energy Cluster Dynamics (FECD) methodology in the code Centipede to calculate xenon cluster concentrations in UO 2 under intrinsic (high temperature) and irradiation-enhanced (intermediate temperature) conditions in order to develop a model of the xenon diffusion coefficient based on the atomic scale mechanisms responsible for transport. While the diffusion mechanism for xenon in UO 2 is adequately described by the Xe + U 2 O vacancy cluster for intrinsic conditions, a similar process is not capable of capturing measured in-pile fission gas diffusivity at intermediate temperatures. Therefore, a different diffusion mechanism must dominate under this regime. Using calculated atomistic data, we have shown that irradiation-enhanced diffusion at intermediate temperatures occurs via the larger Xe + U 4 O y vacancy clusters, which have lower migration barriers and increase in concentration by several orders of magnitude compared to intrinsic conditions. This mechanism is enabled by the increased uranium vacancy concentration under irradiation due to Frenkel pair production. In addition, the fast migration of uranium interstitials with two attached oxygen interstitials lowers the total uranium interstitial concentration through reactions with sinks. This allows the extended defects, such as Xe + U 4 O y vacancy clusters, to maintain high concentrations by limiting annihilation with attached vacancies. Furthermore, predictions using the Xe + U 4 O y diffusion mechanism are in good agreement with experiment, albeit with some differences in the Arrhenius slope, which we believe may be related to either experimental or model parameter uncertainty. Lastly, an analytical expression suitable for application in fuel performance simulations was derived to capture the predictions of the Centipede simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Application of machine learning for modeling brønsted-guggenheim-scatchard specific ion interaction theory (SIT) coefficients

Machine learning methodologies can provide insight into Brønsted-Guggenheim-Scatchard specific ion interaction theory (SIT) parameter values where experimental data availability may be limited. This study develops and executes machine learning frameworks to model the SIT interaction coefficient, ε. Key findings include successful estimations of ε via artificial neural networks using clustering and value prediction approaches. Additionally, applicability to other chemical parameters is also assessed briefly. Models developed here provide support for a use-case of machine learning in geologic nuclear waste disposal research applications, namely in predictions of chemical behaviors of high ionic strength solutions (i.e., subsurface brines).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Bayesian inference in band excitation scanning probe microscopy for optimal dynamic model selection in imaging

The universal tendency in scanning probe microscopy (SPM) over the last two decades is to transition from simple 2D imaging to complex detection and spectroscopic imaging modes. The emergence of complex SPM engines brings forth the challenge of reliable data interpretation, i.e., conversion from detected signals to descriptors specific to tip–surface interactions and subsequently to material’s properties. In this work, we implemented a Bayesian inference approach for the analysis of the image formation mechanisms in band excitation SPM. Compared to the point estimates in classical functional fit approaches, Bayesian inference allows for the incorporation of extant knowledge of materials and probe behavior in the form of corresponding prior distribution and return the information on the material functionality in the form of readily interpretable posterior distributions. We explore the nonlinear mechanical behaviors spatially in a classical ferroelectric material, PbTiO 3 . We observe the non-trivial evolution of the Duffing stiffness term and the nonlinearity of the sample surface, determine spatial clustering of the nonlinear response, and perform a Landau analysis on predicting the nonlinear coefficient, which indicates that ferroelectric behavior can be a cause of the observed results. These observations suggest that the spectrum of anomalous behaviors at the ferroelectric domain walls may be broader than previously believed and can extend to non-conventional mechanical properties in addition to static and microwave conductance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Vacancy-mediated transport and segregation tendencies of solutes in FCC Ni under diffusional creep

Nickel-based alloys are known for their excellent corrosion resistance and high-temperature strength. However, at high temperatures, polycrystals experience grain boundary-stress-driven vacancy diffusion leading to diffusion-driven creep. Understanding the fundamentals of defect migration is essential to predict diffusion creep behavior. In this talk, we explore the Nabarro-Herring diffusion creep and the associated solute segregation that is likely to result from the different diffusivities of the solute and solvent elements. Density functional theory calculations are performed to determine the formation, migration and binding energies of the solute and vacancy defects in stress-free and stressed states. The dilute-limit transport coefficients are then calculated using the self-consistent mean field theory as implemented in the Kinetic Cluster Expansion (KineCluE) code. Predictions of diffusion creep strain rates and solute segregation are then presented for various solutes, stress and temperatures. This work opens research avenues for exploration of diffusion creep via characterization of elemental segregation to grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mechanism, Thermochemistry, and Kinetics for the CH + N 2 Reaction Leading to Prompt NO Formation in Combustion

Here, the reaction of CH + N 2 forming H + NCN is a remarkable example of activation of the nitrogen triple bond and is an important source of prompt NO in combustion. The reaction pathway is complex and proceeds through two competing mechanisms: a cyclic addition channel initiated by c-HC(NN) and a chain-addition channel initiated by HCNN, both of which eventually form HNCN prior to dissociation to H + NCN. This work reinvestigates this reaction with composite coupled cluster protocols, including a novel spin-flip equation of motion coupled cluster scheme, combined with pragmatic two-dimensional master equation simulations of the resulting rate coefficients. These improved calculations predict the CH + N 2 rate coefficient between the two more recent previous theoretical results and reduce the uncertainties of the best theoretical models of this reaction to less than a factor of 1.3. Additionally, we provide a closer theoretical investigation of the simultaneous dependence of the CH + N 2 rate coefficient on pressure and temperature, and affirm that collisionally stabilized HNCN, another potential source of prompt NO, emerges as an appreciable product of this reaction under conditions relevant to automotive internal combustion engines and aircraft gas turbine engines.

Nguyen, Thanh Lam [Univ. of Florida, Gainesville, ↗
DOE OSTI2020

Visualization of hydraulic fracture using physics-informed clustering to process ultrasonic shear waves

Ultrasonic transmission is sensitive to the spatial variation in mechanical properties of materials due to the presence of cracks/fractures. Wave propagation through fractured media introduces changes in the frequency content, travel time and transmission coefficient of the wave. A workflow based on physics-informed unsupervised learning is developed to process the transmitted ultrasonic-shear waveforms to non-invasively visualize the geomechanical alterations due to hydraulic fracturing. Novelty of the work involves the assignment of both statistically consistent and physically consistent clusters to the measurements of shear waveforms acquired across the one axial and two frontal planes. Physically consistent/relevant information is incorporated by considering the travel time of the peak of spectral energy and transmission coefficient of the transmitted waveform. The proposed workflow generates maps of geomechanical alterations across the frontal and axial planes of the sample. The outputs of the workflow are in good agreement with independent techniques viz. acoustic emission and X-ray computed tomography. Finally, the proposed workflow can be adapted for improved fracture characterization in the subsurface when processing sonic-logging, cross-wellbore seismic or surface seismic waveform data.

42 ENGINEERING↗
DOE OSTI2022

Strong suppression of heat conduction in a laboratory replica of galaxy-cluster turbulent plasmas

In conventional gases and plasmas, it is known that heat fluxes are proportional to temperature gradients, with collisions between particles mediating energy flow from hotter to colder regions and the coefficient of thermal conduction given by Spitzer’s theory. However, this theory breaks down in magnetized, turbulent, weakly collisional plasmas, although modifications are difficult to predict from first principles due to the complex, multiscale nature of the problem. Understanding heat transport is important in astrophysical plasmas such as those in galaxy clusters, where observed temperature profiles are explicable only in the presence of a strong suppression of heat conduction compared to Spitzer’s theory. To address this problem, we have created a replica of such a system in a laser laboratory experiment. Our data show a reduction of heat transport by two orders of magnitude or more, leading to large temperature variations on small spatial scales (as is seen in cluster plasmas).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗