Search NASA⌕ Search

SEARCH · Search NASA

Results for “Work Function”

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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Galaxies in X-ray selected clusters and groups in Dark Energy Survey data – II. Hierarchical Bayesian modelling of the red-sequence galaxy luminosity function

Using ~100 X-ray selected clusters in the Dark Energy Survey Science Verification data, in this work we constrain the luminosity function (LF) of cluster red-sequence galaxies as a function of redshift. This is the first homogeneous optical/X-ray sample large enough to constrain the evolution of the LF simultaneously in redshift (0.1 < z < 1.05) and cluster mass ($13.5 \le \rm {log_{10}}(M_{200crit}) \sim \lt 15.0$). We pay particular attention to completeness issues and the detection limit of the galaxy sample. We then apply a hierarchical Bayesian model to fit the cluster galaxy LFs via a Schechter function, including its characteristic break (m*) to a faint end power-law slope (α). Our approach allows us to avoid known issues in similar analyses based on stacking or binning the clusters. We find weak and statistically insignificant (~1.9σ) evolution in the faint end slope α versus redshift. We also find no dependence in α or m* with the X-ray inferred cluster masses. Yet, the amplitude of the LF as a function of cluster mass is constrained to ${\sim } 20{{\ \rm per\ cent}}$ precision. As a by-product of our algorithm, we utilize the correlation between the LF and cluster mass to provide an improved estimate of the individual cluster masses as well as the scatter in true mass given the X-ray inferred masses. This technique can be applied to a larger sample of X-ray or optically selected clusters from the Dark Energy Survey, greatly improving the sensitivity of the analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Quantifying the degree of disorder and associated phenomena in materials through zentropy: Illustrated with Invar Fe 3 Pt

Disorder exists in all materials at finite temperatures, implicating that the degree of disorder (ƒ DoD ) is a key parameter to tailor macroscopic functionalities of materials. Here, in this work, we propose to quantify ƒ DoD as a function of temperature using properties such as configurational entropy predicted by zentropy – a theory to represent total entropy of a system via a nested formula through the integration of quantum mechanics and statistical mechanics. Taking Invar Fe 3 Pt as an example through first-principles based calculations from 0 K to finite temperatures, we demonstrate the capability of the present approach in predicting ƒ DoD and associated phenomena in Fe 3 Pt such as Curie temperature and negative thermal expansion, showing a good agreement with experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Degrade-Repair Cycle of a Fuel-Forming Photoelectrode

Artificial leaves that produce fuels using sunlight hold promise for sustainably powering the planet, but they require advance- ments in energetic efficiency, cost effectiveness, and operational durability. Herein, we showcase the application of combined surface- sensitive spectroscopic techniques to durability studies that characterize structural changes accompanying functional degradation and go beyond just observing changes in function over time. Further, the photoelectrodes used in this work feature a polymeric surface coating functionalized with molecular complexes that catalyze the hydrogen evolution reaction. Using a polymeric layer to interface the light-harvesting component with catalytic sites enables reassembly of catalysts that detach during operation, establishing a degrade-repair cycle.

14 SOLAR ENERGY↗
DOE OSTI2022

Constraining galaxy–halo connection with high-order statistics

ABSTRACT We investigate using three-point statistics in constraining the galaxy–halo connection. We show that for some galaxy samples, the constraints on the halo occupation distribution parameters are dominated by the three-point function signal (over its two-point counterpart). We demonstrate this on mock catalogues corresponding to the Luminous red galaxies (LRGs), Emission-line galaxies (ELGs), and quasars (QSOs) targeted by the Dark Energy Spectroscopic Instrument (DESI) Survey. The projected three-point function for triangle sides less up to 20 h−1 Mpc measured from a cubic Gpc of data can constrain the characteristic minimum mass of the LRGs with a preci sion of 0.46 per cent. For comparison, similar constraints from the projected two-point function are 1.55 per cent. The improvements for the ELGs and QSOs targets are more modest. In the case of the QSOs, it is caused by the high shot-noise of the sample, and in the case of the ELGs, it is caused by the range of halo masses of the host haloes. The most time-consuming part of our pipeline is the measurement of the three-point functions. We adopt a tabulation method, proposed in earlier works for the two-point function, to significantly reduce the required compute time for the three-point analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Carbon complexes in highly C-doped GaN

We investigate the properties of heavily C-doped GaN grown by hydride vapor phase epitaxy using both optical experiments and hybrid density functional theory calculations. Previous work has established that carbon acceptors (C N ) give rise to a yellow luminescence band near 2.2 eV along with a blue luminescence band near 2.9 eV. Photoluminescence measurements show the yellow band shifting as a function of carbon concentration, suggesting a change in the behavior of carbon species as carbon content increases. With hybrid density functional theory we calculate the electrical and optical behavior of carbon centers containing multiple carbon impurities, which may arise in heavily doped material. We compare the behavior of these complexes to the isolated centers, and find that the dicarbon donor-acceptor (C Ga –C N ) complex is a candidate to explain the shift in the yellow luminescence peak. Tricarbon complexes have high formation energies and modest binding energies, and also give rise to optical transitions that are inconsistent with the observed spectra. We also identify the split dicarbon interstitial on the gallium site as a low-energy species with a large binding energy that may act to compensate carbon acceptors. Here, local vibrational modes are calculated for carbon impurity centers, and we compare these results to recent experiments. Dicarbon and tricarbon complexes involving C Ga and C N exhibit modes that are only slightly higher than the isolated species, while carbon interstitials and related complexes give rise to vibrational modes much higher than C Ga and C N .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Self-assembly of cocontinuous nanostructured copolymer templates with compositional and architectural dispersity. Final Report

Cocontinuous nanostructured materials in which multiple domains of different materials simultaneously span three dimensional space offer opportunities to achieve combined properties not possible with a single homogeneous material. These architectures have importance in a broad range of energy-relevant technologies including batteries, supercapacitors, fuel cells, separation membranes, and catalysts. Achieving such structures in polymeric materials has been of long-standing interest in the field, due to both the inherently attractive properties of cocontinuous polymer morphologies as well as their ability to serve as templates for other functional nanostructured materials. Our work on this project has established that randomly-linked polymer architectures constructed from two immiscible polymer strands provide robust and highly tunable approaches to disordered cocontinuous nanostructures. In particular, we developed a detailed understanding of how the parameters (linker functionality and strand length, asymmetry, and dispersity) of randomly-linked networks controlled the breadth of the cocontinuous window over which both phases remain percolated. We further characterized how these nanostructures undergo orientation, while retaining cocontinuity, under mechanical deformation. We also compared their behavior to that of random multi-block polymers of linear architecture, which show similar propensity to form disordered nanostructures, albeit over narrower ranges of parameter space. Finally, we have explored the development of functional polymer nanostructures and composites based in part on the fundamental understanding obtained via this project.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Model and Standard Operating Procedures Supporting Signal Variation Flow Graph Analysis

This document will describe the principles of the Signal Variation Flow Technique, and the uncertainty models generated using it. We focus on the capture of the variation between the ideal signal and the measured signal. The ideal signal is defined to represent the signal output of a system whose full state behavior is known, with no variation in environment or during operation, and whose photons trajectories are not modified by the object. A CT uncertainty analysis is the result of two main steps. First, the radiography regime extends from the source to the collected image, which is 2D in the case of standard CT. This maps all upstream uncertainties into the variation observed on the radiograph and captures all variation in the physical domain. Second, the reconstruction regime extends from the captured images to the reconstructed 3D image. This regime is purely in the mathematical domain and corrects reconstruction algorithm artifacts/anomalies. The present work focuses on building the model through the radiography regime. The reconstruction regime is expected to be largely a study of algorithmic sensitivity, requiring the definition of a range of standardized tests through which the algorithms would be run. Radiographic variation would then be mapped through reconstruction sensitivities to predict the signal variation in the final image. An incomplete list for the reconstructed image variation output basis includes voxel density, edge blur and length variation, in analogous fashion to the basis functions presented in this work. The signal variation occurs in several forms at the radiograph. These forms are gathered into a complete basis set of functions describing all variation on the radiograph. The scale of each basis function is calculated independently via a specific SVFG. This includes 0D pixel noise (0DI), 0D energy noise (0DE), 1D blur (1DB), 1D length (1DL) or 2D position (2DP). These models are orthogonal in that they each explore a space in the signal variation domain that cannot be reached by the other basis functions. The variation basis functions, and associated SVFG models are split by output dimensionality, a term loosely used for categorization, and explained further below.

42 ENGINEERING↗
DOE OSTI2022

Mechanism of tethered agonist-mediated signaling by polycystin-1

Mutations of polycystin-1 (PC1) are the major cause (85% of cases) of autosomal dominant polycystic kidney disease (ADPKD), which is the fourth leading cause of kidney failure. PC1 is thought to function as an atypical G protein-coupled receptor, yet the mechanism by which PC1 regulates G-protein signaling remains poorly understood. A significant portion of ADPKD mutations of PC1 encode a protein with defects in maturation or reduced function that may be amenable to functional rescue. In this work, we have combined complementary biochemical and cellular assay experiments and accelerated molecular simulations, which revealed an allosteric transduction pathway in activation of the PC1 C-terminal fragment. Our findings will facilitate future rational drug design efforts targeting the PC1 signaling function. Polycystin-1 (PC1) is an important unusual G protein-coupled receptor (GPCR) with 11 transmembrane domains, and its mutations account for 85% of cases of autosomal dominant polycystic kidney disease (ADPKD). PC1 shares multiple characteristics with Adhesion GPCRs. These include a GPCR proteolysis site that autocatalytically divides these proteins into extracellular, N-terminal, and membrane-embedded, C-terminal fragments (CTF), and a tethered agonist (TA) within the N-terminal stalk of the CTF that is suggested to activate signaling. However, the mechanism by which a TA can activate PC1 is not known. Here, we have combined functional cellular signaling experiments of PC1 CTF expression constructs encoding wild type, stalkless, and three different ADPKD stalk variants with all-atom Gaussian accelerated molecular dynamics (GaMD) simulations to investigate TA-mediated signaling activation. Correlations of residue motions and free-energy profiles calculated from the GaMD simulations correlated with the differential signaling abilities of wild type and stalk variants of PC1 CTF. They suggested an allosteric mechanism involving residue interactions connecting the stalk, Tetragonal Opening for Polycystins (TOP) domain, and putative pore loop in TA-mediated activation of PC1 CTF. Key interacting residues such as N3074–S3585 and R3848–E4078 predicted from the GaMD simulations were validated by mutagenesis experiments. Together, these complementary analyses have provided insights into a TA-mediated activation mechanism of PC1 CTF signaling, which will be important for future rational drug design targeting PC1.

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

A crop yield change emulator for use in GCAM and similar models: Persephone v1.0

Abstract. Future changes in Earth system state will impact agricultural yields and, through these changed yields, can have profound impacts on the global economy. Global gridded crop models estimate the influence of these Earth system changes on future crop yields but are often too computationally intensive to dynamically couple into global multi-sector economic models, such as the Global Change Assessment Model (GCAM) and other similar-in-scale models. Yet, generalizing a faster site-specific crop model's results to be used globally will introduce inaccuracies, and the question of which model to use is unclear given the wide variation in yield response across crop models. To examine the feedback loop among socioeconomics, Earth system changes, and crop yield changes, rapidly generated yield responses with some quantification of crop response uncertainty are desirable. The Persephone v1.0 response functions presented in this work are based on the Agricultural Model Intercomparison and Improvement Project (AgMIP) Coordinated Climate-Crop Modeling Project (C3MP) sensitivity test data set and are focused on providing GCAM and similar models with a tractable number of rapid to evaluate dynamic yield response functions corresponding to a range of the yield response sensitivities seen in the C3MP data set. With the Persephone response functions, a new variety of agricultural impact experiments will be open to GCAM and other economic models: for example, examining the economic impacts of a multi-year drought in a key agricultural region and how economic changes in response to the drought can, in turn, impact the drought.

58 GEOSCIENCES↗
DOE OSTI2019

A Continuing Career in Biocatalysis: Frances H. Arnold

On the occasion of Professor Frances H. Arnold’s recent acceptance of the 2018 Nobel Prize in Chemistry, we honor her numerous contributions to the fields of directed evolution and biocatalysis. Arnold pioneered the development of directed evolution methods for engineering enzymes as biocatalysts. Her highly interdisciplinary research has provided grounds not only for understanding the mechanisms of enzyme evolution but also for developing commercially viable enzyme biocatalysts and biocatalytic processes. In this Account, we highlight some of her notable contributions in the past three decades in the development of foundational directed evolution methods and their applications in the design and engineering of enzymes with desired functions for biocatalysis. Her work has created a paradigm shift in the broad catalysis field.

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

Layer by Layer Photo-Cross-Linked Environmental Functional hydrogel Thin Films Based on Vanillin: Part 3

The present work emphasizes the preparation of new monomer from the family of vanillin acrylate. It has been prepared in two steps the name of the final product is [2-((ditert-butylamino) methyl)-4-formyl-6-methoxyphenyl acrylate] and abbreviated by TBAMVA, both products were evaluated by {sup 1}H, {sup 13}C NMR and FTIR and they were in the logic case with the chemical structure. The next step was the preparation of three different pH and temperature responsive copolymers by free radical polymerization of 5, 10, 20 mol% of TBAMVA and 5 mol% of maleimide photo-cross-linker with N-isopropylacrylamide. Polymers were chemically and physically characterized indicating the presence of the aldehyde group in the main chain. The lower critical solution temperature of polymers has been determined by two methods; the first one using turbidity measurements by UV–Vis Spectroscopy, another method using micro-DSC. The last step was the formation of pH-Temperature responsive hydrogel layer over gold and studying the swelling properties response to pH and temperature using surface plasmon resonance with the optical waveguide. In the present work, we focused on synthesizing new environmental functional polymers and hydrogel thin films used as biosensor as a target for many biological molecules in biosynthesis, drug delivery, and bio-separation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional

Accurate prediction of lattice constants is very important in applications of density functional theory. In this work, we assess the efficacy of a non-empirical meta-generalized gradient approximation proposed by Tao and Mo (TM) by calculating the lattice constants as well as bulk moduli of 33 crystalline semiconductors within the TM scheme. We find that the TM functional is able to produce very accurate lattice constants, with a mean absolute error of 0.038 Å, and bulk moduli with a mean absolute error of 3.2 GPa, improving upon commonly-used semilocal density functionals, such as the LSDA, PBE, SOGGA, PBEsol, TPSS, M06L, and SCAN. The high computational efficiency and remarkable agreements with the corresponding experimental values suggest that the TM functional can be a very competitive candidate in electronic structure theory. We attribute the accuracy of the TM functional to be the result of its satisfaction of many exact or nearly-exact conditions related to the exchange-correlation energy and the associated hole, leading to an improved description of the short- as well as intermediate-range van der Waals interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Modification at the C2'-O-Position with 2-Methylbenzothiophene Induces Unique Structural Changes and Thermal Transitions on Duplexes of RNA and DNA

Oligonucleotides can be chemically modified for a variety of applications that include their use as biomaterials, in therapeutics, or as tools to understand biochemical processes, among others. This work focuses on the functionalization of oligonucleotides of RNA and DNA (12- or 14-nucleotides long) with methylbenzothiophene (BT), at the C2'-O-position, which led to unique structural features. Circular dichroism (CD) analyses showed that positioning the BT units on one strand led to significant thermal destabilization, while duplexes where each strand contained 4-BT rings formed a distinct arrangement with cooperativity/interactions among the modifications (evidenced from the appearance of a band with positive ellipticity at 235 nm). Interestingly, the structural arrays displayed increased duplex stabilization (>10 °C higher than the canonical analogue) as a function of [Na + ] with an unexpected structural rearrangement at temperatures above 50 °C. Density functional theory–polarizable continuum model (DFT-PCM) calculations were carried out, and the analyses were in agreement with induced structural changes as a function of salt content. A model was proposed where the hydrophobic surface allows for an internal nucleobase rearrangement into a more thermodynamically stable structure, before undergoing full denaturation, with increased heat. While this behavior is not common, B- to Z-form duplex transitions can occur and are dependent on parameters that were probed in this work, i.e., temperature, nature of modification, or ionic content. To take advantage of this phenomenon, we probed the ability of the modified duplexes to be recognized by Zα (an RNA binding protein that targets Z-form RNA) via electrophoretic analysis and CD. Interestingly, the protein did not bind to canonical duplexes of DNA or RNA; however, it recognized the modified duplexes, in a [monovalent/divalent salt] dependent manner. Overall, the findings describe methodology to attain unique structural motifs of modified duplexes of DNA or RNA, and control their behavior as a function of salt concentration. While their affinity to RNA binding proteins, and the corresponding mechanism of action, requires further exploration, the tunable properties can be of potential use to study this, and other, types of modifications. The novel arrays that formed, under the conditions described herein, provide a useful way to explore the structure and behavior of modified oligonucleotides, in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

First-Principles Dissociation Pathways of BCl 3 on the Si(100)-2 × 1 Surface

BCl 3 is a promising acceptor precursor for atomic-precision δ-doping of silicon, as it has been observed to rapidly dissociate into boron doped into the silicon surface and surface chlorine, which can be removed upon annealing. The chemical pathway and the resulting kinetics, through which BCl 3 adsorbs and dissociates on silicon, however, have only been partially explained. Here, in this work, we use density functional theory to expand the dissociation reactions of BCl 3 to include reactions that take place across multiple silicon dimer rows and reactions which end in a bare B atom either at the surface, substituted for a surface silicon, or in a subsurface position. We further simulate the resulting scanning tunneling microscopy images for each of these BCl x dissociation fragments, demonstrating that they often display distinct features that may allow for relatively confident experimental identification. Finally, we input the full dissociation pathway for BCl 3 into a kinetic Monte Carlo model, which simulates realistic reaction pathways as a function of environmental conditions, such as the pressure and temperature of dosing. We find that BCl 2 is broadly dominant at low temperatures, while high temperatures and ample space on the silicon surface for dissociation encourage the formation of bridging BCl fragments and B substitutions on the surface. This work provides the chemical mechanisms for understanding atomic-precision doping of Si with B, enabling a number of relevant quantum applications, such as bipolar nanoelectronics, acceptor-based qubits, and superconducting Si.

Campbell, Quinn T. [Sandia National Laboratories (↗
DOE OSTI2020

Monitoring Local Electric Fields using Stark Shifts on Napthyl Nitrile-Functionalized Silicon Photoelectrodes

in this paper, we report spectroscopic measurements of the local electric field using vibrational Stark shifts of napthyl nitrile-functionalized silicon under electrochemical working conditions. The C$\equiv$N bond is particularly sensitive to applied electric fields and serves as a good probe for the local electric fields at the silicon–aqueous interface. Here, surface-enhanced Raman spectra (SERS) are collected at a silicon surface using a water immersion lens as a function of the reference potential in a three-terminal potentiostat. In deionized (DI) water and KCl solutions, the nitrile (i.e., C$\equiv$N) stretch downshifts by 4.7 and 8.6 cm –1 , respectively, under an applied potential of –1 V vs Ag/AgCl. Density functional theory (DFT) calculations of the napthyl nitrile complex carried out under various electric fields establish the Stark tuning rate to be 0.5622 cm–1/(MV cm –1 ). Based on this relation, electric fields of –8.4 and –15.2 MV/cm were obtained under negative applied potentials. These measurements report the electric field strength within the double (i.e., Helmholtz) layer, which is responsible for pulling positively charged ions (e.g., H + ) toward the surface in reduction reaction processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Addressing Issues with Working Memory in Video Object Segmentation

Contemporary state-of-the-art video object segmentation (VOS) models compare incoming unannotated images to a history of image-mask relations via affinity or cross-attention to predict object masks. We refer to the internal memory state of the initial image-mask pair and past image-masks as a working memory buffer. While the current state of the art models perform very well on clean video data, their reliance on a working memory of previous frames leaves room for error. Affinity-based algorithms include the inductive bias that there is temporal continuity between consecutive frames. To account for inconsistent camera views of the desired object, working memory models need an algorithmic modification that regulates the memory updates and avoid writing irrelevant frames into working memory. A simple algorithmic change is proposed that can be applied to any existing working memory-based VOS model to improve performance on inconsistent views, such as sudden camera cuts, frame interjections, and extreme context changes. The resulting model performances show significant improvement on video data with these frame interjections over the same model without the algorithmic addition. Our contribution is a simple decision function that determines whether working memory should be updated based on the detection of sudden, extreme changes and the assumption that the object is no longer in frame. By implementing algorithmic changes, such as this, we can increase the real-world applicability of current VOS models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A study of the role of the PDF uncertainty on the LHC W -boson mass measurement

The determination of the W -boson mass through an analysis of the decay charged-lepton transverse momentum distribution has a sizable uncertainty due to the imperfect knowledge of the relevant parton distribution functions (PDFs). In this work, a quantitative assessment of the W -boson mass uncertainty at the LHC resulting from the PDF uncertainty is examined. We use the CT14 NNLO PDFs with a NNLL + NNLO calculation (ResBos) to simulate the W -boson production and decay kinematics. The uncertainty of the W -boson mass determination is then determined as a function of the boson and lepton kinematics. For W + production using $P^{W}_{T}$ < 15 GeV and 35 < $P^{l}_{T}$ (GeV) < 45, PDF uncertainties lead (at the 68% CL) to a mass uncertainty for the $M^{+}_{W}$ of $^{+16.0}_{-17.5}$ MeV, $^{+13.9}_{-14.8}$ MeV, and $^{+12.2}_{-19.2}$ MeV, are determined at 7 TeV, 8 TeV and 13 TeV, respectively. The uncertainties of $M^{-}_{W}$ for the same cuts are found to be $^{+15.9}_{-15.6}$ MeV, $^{+15.0}_{-12.7}$ MeV and $^{+14.8}_{-15.3}$ MeV at 7 TeV, 8 TeV and 13 TeV, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Gibbs mixing of partially distinguishable photons with a polarising beamsplitter membrane

For a thought experiment concerning the mixing of two classical gases, Gibbs concluded that the work that can be extracted from mixing is determined by whether or not the gases can be distinguished by a semi-permeable membrane; that is, the mixing work is a discontinuous function of how similar the gases are. Here we describe an optomechanical setup that generalises Gibbs’ thought experiment to partially distinguishable quantum gases. Specifically, we model the interaction between a polarisation dependent beamsplitter, that plays the role of a semi-permeable membrane, and two photon gases of non-orthogonal polarisation. We find that the work arising from the mixing of the gases is related to the potential energy associated with the displacement of the microscopic membrane, and we derive a general quantum mixing work expression, valid for any two photon gases with the same number distribution. The quantum mixing work is found to change continuously with the distinguishability of the two polarised gases. In addition, fluctuations of the work on the microscopic membrane become important, which we calculate for Fock and thermal states of the photon gases. Our findings generalise Gibbs’ mixing to the quantum regime and open the door for new quantum thermodynamic (thought) experiments with quantum gases with non-orthogonal polarisations and microscopic pistons that can distinguish orthogonal polarisations.

distinguishability↗