Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “functioning”

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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

LOW HORIZONTAL BETA FUNCTION IN LONG STRAIGHTS OF THE NSLS-II LATTICE

The NSLS-II storage ring lattice is comprised of 30 DBA cells arranged in 15 superperiods. There are 15 long straight sections (9.3m) for injection, RF and insertion devices and 15 short straights (6.6m) for insertion devices. In the baseline lattice, the short straights have small horizontal and vertical beta functions but the long straights have large horizontal beta function optimized for injection. In this paper, we explore the possibility of maintaining three long straights with large horizontal beta function while providing the other 12 long straights with smaller horizontal beta function to optimize the brightness of insertion devices. Our study considers the possible linear lattice solutions as well as characterizing the nonlinear dynamics. Results are reported on optimization of dynamic aperture required for good injection efficiency and adequate Touschek lifetime. This paper discusses dynamic aperture optimization for the NSLS-II lattice with alternate high and low horizontal beta function in the long straights, which is proposed for the optimization of the brightness of insertion devices. The linear optics is optimized to meet the requirements of lattice function and source properties. Nonlinear optimization for a lattice with working point at (37.18, 16.2) is performed. Considering the realistic magnets errors and physical apertures, we calculate the frequency maps and plot the tune footprint. The results show that the lattice with high-low beta function has adequate dynamic aperture for good injection efficiency and sufficient Touschek lifetime.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Smisc - A collection of miscellaneous functions

A collection of functions for statistical computing and data manipulation. These include routines for rapidly aggregating heterogeneous matrices, manipulating file names, loading R objects, sourcing multiple R files, formatting datetimes, multi-core parallel computing, stream editing, specialized plotting, etc. Smisc-package A collection of miscellaneous functions allMissing Identifies missing rows or columns in a data frame or matrix as.numericSilent Silent wrapper for coercing a vector to numeric comboList Produces all possible combinations of a set of linear model predictors cumMax Computes the maximum of the vector up to the current index cumsumNA Computes the cummulative sum of a vector without propogating NAs d2binom Probability functions for the sum of two independent binomials dataIn A flexible way to import data into R. dbb The Beta-Binomial Distribution df2list Row-wise conversion of a data frame to a list dfplapply Parallelized single row processing of a data frame dframeEquiv Examines the equivalence of two dataframes or matrices dkbinom Probability functions for the sum of k independent binomials factor2character Converts all factor variables in a dataframe to character variables findDepMat Identify linearly dependent rows or columns in a matrix formatDT Converts date or datetime strings into alternate formats getExtension Filename manipulations: remove the extension or path, extract the extension or path getPath Filename manipulations: remove the extension or path, extract the extension or path grabLast Filename manipulations: remove the extension or path, extract the extension or path ifelse1 Non-vectorized version of ifelse integ Simple numerical integration routine interactionPlot Two-way Interaction Plot with Error Bar linearMap Linear mapping of a numerical vector or scalar list2df Convert a list to a data frame loadObject Loads and returns the object(s) in an ".Rdata" file more Display the contents of a file to the R terminal movAvg2 Calculate the moving average using a 2-sided window openDevice Opens a graphics device based on the filename extension p2binom Probability functions for the sum of two independent binomials padZero Pad a vector of numbers with zeros parseJob Parses a collection of elements into (almost) equal sized groups pbb The Beta-Binomial Distribution pcbinom A continuous version of the binomial cdf pkbinom Probability functions for the sum of k independent binomials plapply Simple parallelization of lapply plotFun Plot one or more functions on a single plot PowerData An example of power data pvar Prints the name and value of one or more objects qbb The Beta-Binomial Distribution rbb And numerous others (space limits reporting).

Landon Sego, PNNL↗
DOE OSTI2019

Scaling Functional Traits From Leaves to Canopies

In this chapter, we begin by exploring the relationship between plant functional traits and functional diversity and how this relates to the characterization and monitoring of global plant biodiversity. We then discuss the connection between leaf functional traits and their resulting optical properties (i.e. reflectance, transmittance, andabsorption) and how this related to remote sensing (RS) of functional diversity. Building on this, we briefly discuss the history of RS of functional traits using spectroscopy and imaging spectroscopy data. We include a discussion of the key considerations with the use of imaging spectroscopy data for scaling and mapping plant functional traits across diverse landscapes. From here we provide a review of the general methods for scaling and mapping functional traits, including empirical and radiative transfer model (RTM) approaches. We complete the chapter with a discussion of other key considerations, such as field sampling protocols, as well as current caveats and future opportunities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Learning nonlinear level sets for dimensionality reduction in function approximation

We developed a Nonlinear Level-set Learning (NLL) method for dimensionality reduction in high-dimensional function approximation with small data. This work is motivated by a variety of design tasks in real-world engineering applications, where practitioners would replace their computationally intensive physical models (e.g., high-resolution fluid simulators) with fast-to-evaluate predictive machine learning models, so as to accelerate the engineering design processes. There are two major challenges in constructing such predictive models: (a) high-dimensional inputs (e.g., many independent design parameters) and (b) small training data, generated by running extremely time-consuming simulations. Thus, reducing the input dimension is critical to alleviate the over-fitting issue caused by data insufficiency. Existing methods, including sliced inverse regression and active subspace approaches, reduce the input dimension by learning a linear coordinate transformation; our main contribution is to extend the transformation approach to a nonlinear regime. Specifically, we exploit reversible networks (RevNets) to learn nonlinear level sets of a high-dimensional function and parameterize its level sets in low-dimensional spaces. A new loss function was designed to utilize samples of the target functions' gradient to encourage the transformed function to be sensitive to only a few transformed coordinates. The NLL approach is demonstrated by applying it to three 2D functions and two 20D functions for showing the improved approximation accuracy with the use of nonlinear transformation, as well as to an 8D composite material design problem for optimizing the buckling-resistance performance of composite shells of rocket inter-stages.

Zhang, Guannan↗
DOE OSTI2011

Functionalization of multi-walled carbon nanotubes by epoxide ring-opening polymerization

In this study, covalent functionalization of carbon nanotubes (CNTs) was accomplished by surface-initiated epoxide ring-opening polymerization. FT-IR spectra showed that polyether and epoxide group covalently attached to the sidewalls of CNTs. TGA results indicated that the polyether was successfully grown from the CNT surface, with the final products having a polymer weight percentage of ca. 14-74 wt%. The O/C ratio of CNTs increased significantly from 5.1% to 29.8% after surface functionalization of CNTs. SEM and TEM images of functionalized CNTs exhibited that the tubes were enwrapped by polymer chains with thickness of several nanometers, forming core-shell structures with CNTs at the center. - Graphical abstract: Functionalized CNTs were enwrapped by polymer chains with thickness of several nanometers, forming core-shell structures with CNTs at the center. Highlights: Black-Right-Pointing-Pointer CNTs were functionalized by epoxide ring-opening polymerization. Black-Right-Pointing-Pointer Polyether and epoxide group covalently attached to the sidewalls of CNTs. Black-Right-Pointing-Pointer Functionalized CNTs have a polymer weight percentage of ca. 14-74 wt%. Black-Right-Pointing-Pointer Functionalized CNTs were enwrapped by polymer chains with thickness of several nanometers.

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

Elastic functional changepoint detection of climate impacts from localized sources

Detecting changepoints in functional data has become an important problem as interest in monitoring of climate phenomenon has increased, where the data is functional in nature. Here, the observed data often contains both amplitude (y-axis) and phase (x-axis) variability. If not accounted for properly, true changepoints may be undetected, and the estimated underlying mean change functions will be incorrect. In this article, an elastic functional changepoint method is developed which properly accounts for these types of variability. The method can detect amplitude and phase changepoints which current methods in the literature do not, as they focus solely on the amplitude changepoint. This method can easily be implemented using the functions directly or can be computed via functional principal component analysis to ease the computational burden. We apply the method and its nonelastic competitors to both simulated data and observed data to show its efficiency in handling data with phase variation with both amplitude and phase changepoints. We use the method to evaluate potential changes in stratospheric temperature due to the eruption of Mt. Pinatubo in the Philippines in June 1991. Using an epidemic changepoint model, we find evidence of a increase in stratospheric temperature during a period that contains the immediate aftermath of Mt. Pinatubo, with most detected changepoints occurring in the tropics as expected.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Towards a nonequilibrium Green's function description of nuclear reactions: One-dimensional mean-field dynamics

Research Highlights: > Dynamics of central nuclear reactions. > Nonequilibrium Green's functions and Kadanoff-Baym formalism. > Adiabatic switching on of interactions. > Mean-field time evolution of nuclear slabs. > Off-diagonal spatial structure of a collision density matrix. - Abstract: Nonequilibrium Green's function methods allow for an intrinsically consistent description of the evolution of quantal many-body body systems, with inclusion of different types of correlations. In this paper, we focus on the practical developments needed to build a Green's function methodology for nuclear reactions. We start out by considering symmetric collisions of slabs in one dimension within the mean-field approximation. We concentrate on two issues of importance for actual reaction simulations. First, the preparation of the initial state within the same methodology as for the reaction dynamics is demonstrated by an adiabatic switching on of the mean-field interaction, which leads to the mean-field ground state. Second, the importance of the Green's function matrix-elements far away from the spatial diagonal is analyzed by a suitable suppression process that does not significantly affect the evolution of the elements close to the diagonal. The relative lack of importance of the far-away elements is tied to system expansion. We also examine the evolution of the Wigner function and verify quantitatively that erasing of the off-diagonal elements corresponds to averaging out of the momentum-space details in the Wigner function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark

Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and 3 transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 x 10{sup 4} deg cm{sup 2} dmol{sup -1}. The performance of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LR-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LR-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Exact evaluation of the quadratic longitudinal response function for an unmagnetized Maxwellian plasma

The quadratic longitudinal response function describes the second-order nonlinear response of a plasma to electrostatic wave fields. An explicit expression for this function in the weak-turbulence regime requires the evaluation of velocity-space integrals involving the velocity distribution function and various resonant denominators. Previous calculations of the quadratic longitudinal response function were performed by approximating the resonant denominators to facilitate the integration. Here, we evaluate these integrals exactly for a non-relativistic collisionless unmagnetized isotropic Maxwellian plasma in terms of generalized plasma dispersion functions, and correct certain aspects of expressions previously derived for these functions. We show that in the appropriate limits the exact expression reduces to the approximate form used for interactions between two fast waves and one slow wave, such as the electrostatic decay of Langmuir waves into Langmuir waves and ion sound waves, and the scattering of Langmuir waves off thermal ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

The spin polarized linear response from density functional theory: Theory and application to atoms

Within the context of spin polarized conceptual density functional theory, the spin polarized linear response functions are introduced both in the [N, N{sub s}] and [N{sub α}, N{sub β}] representations. The mathematical relations between the spin polarized linear response functions in both representations are examined and an analytical expression for the spin polarized linear response functions in the [N{sub α}, N{sub β}] representation is derived. The spin polarized linear response functions were calculated for all atoms up to and including argon. To simplify the plotting of our results, we integrated χ(r, r′) to a quantity χ(r, r{sup ′}), circumventing the θ and ϕ dependence. This allows us to plot and to investigate the periodicity throughout the first three rows in the periodic table within the two different representations. For the first time, χ{sub αβ}(r, r{sup ′}), χ{sub βα}(r, r{sup ′}), and χ{sub SS}(r, r{sup ′}) plots have been calculated and discussed. By integration of the spin polarized linear response functions, different components to the polarisability, α{sub αα}, α{sub αβ}, α{sub βα}, and α{sub ββ} have been calculated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Theoretical studies of the work functions of Pd-based bimetallic surfaces

Work functions of Pd-based bimetallic surfaces, including mainly M/Pd(111), Pd/M, and Pd/M/Pd(111) (M = 4d transition metals, Cu, Au, and Pt), are studied using density functional theory. We find that the work function of these bimetallic surfaces is significantly different from that of parent metals. Careful analysis based on Bader charges and electron density difference indicates that the variation of the work function in bimetallic surfaces can be mainly attributed to two factors: (1) charge transfer between the two different metals as a result of their different intrinsic electronegativity, and (2) the charge redistribution induced by chemical bonding between the top two layers. The first factor can be related to the contact potential, i.e., the work function difference between two metals in direct contact, and the second factor can be well characterized by the change in the charge spilling out into vacuum. We also find that the variation in the work functions of Pd/M/Pd(111) surfaces correlates very well with the variation of the d-band center of the surface Pd atom. The findings in this work can be used to provide general guidelines to design new bimetallic surfaces with desired electronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Linear dispersion properties of ring velocity distribution functions

Linear properties of ring velocity distribution functions are investigated. The dispersion tensor in a form similar to the case of a Maxwellian distribution function, but for a general distribution function separable in velocities, is presented. Analytical forms of the dispersion tensor are derived for two cases of ring velocity distribution functions: one obtained from physical arguments and one for the usual, ad hoc ring distribution. The analytical expressions involve generalized hypergeometric, Kampé de Fériet functions of two arguments. For a set of plasma parameters, the two ring distribution functions are compared. At the parallel propagation with respect to the ambient magnetic field, the two ring distributions give the same results identical to the corresponding bi-Maxwellian distribution. At oblique propagation, the two ring distributions give similar results only for strong instabilities, whereas for weak growth rates their predictions are significantly different; the two ring distributions have different marginal stability conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals

Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically successful approach of human-designed functionals derived to obey mathematical constraints known for the exact exchange-correlation functional. More recently, efforts have been made to reconcile the two techniques, integrating machine learning and exact-constraint satisfaction. We continue this integrated approach, designing a deep neural network that exploits the exact constraint and appropriate norm philosophy to de-orbitalize the strongly constrained and appropriately normed (SCAN) functional. The deep neural network is trained to replicate the SCAN functional from only electron density and local derivative information, avoiding the use of the orbital-dependent kinetic energy density. The performance and transferability of the machine-learned functional are demonstrated for molecular and periodic systems.

Artificial neural networks↗
DOE OSTI2011

Charmonium spectral functions with the variational method in zero and finite temperature lattice QCD

We propose a method to evaluate spectral functions on the lattice based on a variational method. On a lattice with a finite spatial extent, spectral functions consist of discrete spectra only. Adopting a variational method, we calculate the locations and the heights of spectral functions at low-lying discrete spectra. We first test the method in the case of analytically solvable free Wilson quarks at zero and finite temperatures and confirm that the method well reproduces the analytic results for low-lying spectra. We find that we can systematically improve the results by increasing the number of trial states. We then apply the method to calculate the charmonium spectral functions for S and P-wave states at zero-temperature in quenched QCD and compare the results with those obtained using the conventional maximum entropy method (MEM). The results for the ground state are consistent with the location and the area of the first peak in spectral functions from the MEM, while the variational method leads to a mass which is closer to the experimental value for the first excited state. We also investigate the temperature dependence of the spectral functions for S-wave states below and above T{sub c}. We obtain no clear evidences for dissociation of J/{psi} and {eta}{sub c} up to 1.4T{sub c}.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

SU-E-T-299: Small Fields Profiles Correction Through Detectors Spatial Response Functions and Field Size Dependence Analysis

Purpose: To calculate the spatial response function of various radiation detectors, to evaluate the dependence on the field size and to analyze the small fields profiles corrections by deconvolution techniques. Methods: Crossline profiles were measured on a Novalis Tx 6MV beam with a HDMLC. The configuration setup was SSD=100cm and depth=5cm. Five fields were studied (200×200mm2,100×100mm2, 20×20mm2, 10×10mm2and 5×5mm2) and measured were made with passive detectors (EBT3 radiochromic films and TLD700 thermoluminescent detectors), ionization chambers (PTW30013, PTW31003, CC04 and PTW31016) and diodes (PTW60012 and IBA SFD). The results of passive detectors were adopted as the actual beam profile. To calculate the detectors kernels, modeled by Gaussian functions, an iterative process based on a least squares criterion was used. The deconvolutions of the measured profiles were calculated with the Richardson-Lucy method. Results: The profiles of the passive detectors corresponded with a difference in the penumbra less than 0.1mm. Both diodes resolve the profiles with an overestimation of the penumbra smaller than 0.2mm. For the other detectors, response functions were calculated and resulted in Gaussian functions with a standard deviation approximate to the radius of the detector in study (with a variation less than 3%). The corrected profiles resolve the penumbra with less than 1% error. Major discrepancies were observed for cases in extreme conditions (PTW31003 and 5×5mm2 field size). Conclusion: This work concludes that the response function of a radiation detector is independent on the field size, even for small radiation beams. The profiles correction, using deconvolution techniques and response functions of standard deviation equal to the radius of the detector, gives penumbra values with less than 1% difference to the real profile. The implementation of this technique allows estimating the real profile, freeing from the effects of the detector used for the acquisition.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About 20 mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that (a) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems and (b) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss both how the class of well-described systems has grown along with constraint satisfaction and the possibilities for future functional development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Automated genomic context analysis and experimental validation platform for discovery of prokaryote transcriptional regulator functions

The clustering of genes in a pathway and the co-location of functionally related genes is widely recognized in prokaryotes. We used these characteristics to predict the metabolic involvement for a Transcriptional Regulator (TR) of unknown function, identified and confirmed its biological activity. A software tool that identifies the genes encoded within a defined genomic neighborhood for the subject TR and its homologs was developed. The output lists of genes in the genetic neighborhoods, their annotated functions, the reactants/products, and identifies the metabolic pathway in which the encoded-proteins function. When a set of TRs of known function was analyzed, we observed that their homologs frequently had conserved genomic neighborhoods that co-located the metabolically related genes regulated by the subject TR. We postulate that TR effectors are metabolites in the identified pathways; indeed the known effectors were present. We analyzed Bxe_B3018 from Burkholderia xenovorans , a TR of unknown function and predicted that this TR was related to the glycine, threonine and serine degradation. We tested the binding of metabolites in these pathways and for those that bound, their ability to modulate TR binding to its specific DNA operator sequence. Using rtPCR, we confirmed that methylglyoxal was an effector of Bxe_3018.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Measuring semantic similarities by combining gene ontology annotations and gene co-function networks

Background: Gene Ontology (GO) has been used widely to study functional relationships between genes. The current semantic similarity measures rely only on GO annotations and GO structure. This limits the power of GO-based similarity because of the limited proportion of genes that are annotated to GO in most organisms. Results: We introduce a novel approach called NETSIM (network-based similarity measure) that incorporates information from gene co-function networks in addition to using the GO structure and annotations. Using metabolic reaction maps of yeast, Arabidopsis, and human, we demonstrate that NETSIM can improve the accuracy of GO term similarities. We also demonstrate that NETSIM works well even for genomes with sparser gene annotation data. We applied NETSIM on large Arabidopsis gene families such as cytochrome P450 monooxygenases to group the members functionally and show that this grouping could facilitate functional characterization of genes in these families. Conclusions: Using NETSIM as an example, we demonstrated that the performance of a semantic similarity measure could be significantly improved after incorporating genome-specific information. NETSIM incorporates both GO annotations and gene co-function network data as a priori knowledge in the model. Therefore, functional similarities of GO terms that are not explicitly encoded in GO but are relevant in a taxon-specific manner become measurable when GO annotations are limited.

59 BASIC BIOLOGICAL SCIENCES↗