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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Eigendecomposition model of resistance temperature detector with applications to S-CO 2 cycle sensing

Super-critical carbon dioxide (S-CO2) is a promising thermodynamic cycle for advanced nuclear reactors and solar energy conversion applications. Dynamic control of the proposed recompression S-CO2 cycle is accomplished with input from resistance temperature detector (RTD) measurements of the process fluid. One of the challenges in practical implementation of S-CO2 cycle is high corrosion rate of component and sensor materials. In this paper, we develop a mathematical model of RTD sensing using eigendecomposition model of radial heat transfer in a layered long cylinder. We show that the value of RTD time constant primarily depends on the rate of heat transfer from the fluid to the outer wall of RTD. We also show that for typical material properties, RTD time constant can be calculated as the sum of reciprocal eigen-values of the heat transfer matrix. Using the computational model and a set of RTD and CO2 fluid thermophysical parameter values, we calculate the value of time constant of thermowell-mounted RTD sensor at the hot side of the precooler in the S-CO2 cycle. The eigendecomposition model of RTD will be used in future studies to model sensor degradation and its impact on control of S-CO2. (C) 2016 Elsevier B.V. All rights reserved.

finite element↗
DOE OSTI2017

Taking Lessons Learned from a Proxy Application to a Full Application for SNAP and PARTISN

SNAP is a proxy application which simulates the computational motion of a neutral particle transport code, PARTISN. Here in this work, we have adapted parts of SNAP separately; we have re-implemented the iterative shell of SNAP in the task-model runtime Legion, showing an improvement to the original schedule, and we have created multiple Kokkos implementations of the computational kernel of SNAP, displaying similar performance to the native Fortran. We then translate our Kokkos experiments in SNAP to PARTISN, necessitating engineering development, regression testing, and further thought.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Postsynthetic Tuning of Metal–Organic Frameworks for Targeted Applications

Metal–organic frameworks (MOFs) are periodic, hybrid, atomically well-defined porous materials that typically form by self-assembly and consist of inorganic nodes (metal ions or clusters) and multitopic organic linkers. MOFs as a whole offer many intriguing properties, including ultrahigh porosity, tunable chemical functionality, and low density. These properties point to numerous potential applications, including gas storage, chemical separations, catalysis, light harvesting, and chemical sensing, to name a few. Reticular chemistry, or the linking of molecular building blocks into predetermined network structures, has been employed to synthesize thousands of MOFs. Given the vast library of candidate nodes and linkers, the number of potentially synthetically accessible MOFs is enormous. Nevertheless, a powerful complementary approach to obtain specific structures with desired chemical functionality is to modify known MOFs after synthesis. This approach is particularly useful when incorporation of particular chemical functionalities via direct synthesis is challenging or impossible. Here, the challenges may stem from limited stability or solubility of precursors, unwanted secondary reactivity of precursors, or incompatibility of functional groups with the conditions needed for direct synthesis. MOFs can be postsynthetically modified by replacing the metal nodes and/or organic linkers or via functionalization of the metal nodes and/or organic linkers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Bimetallic Metal–Organic Framework Fe/Co-MIL-88(NH 2 ) Exhibiting High Peroxidase-like Activity and Its Application in Detection of Extracellular Vesicles

Metal–organic frameworks (MOFs) have many attractive features, including tunable composition, rigid structure, controllable pore size, and large specific surface area, and thus are highly applicable in molecular analysis. Depending on the MOF structure, a high number of un-saturated metal sites can be exposed to catalyze chemical reactions. In the present work, we report that by using both Co(II) and Fe(III) to prepare the MIL-88(NH 2 ) MOF, we can produce the bimetallic MOF that can catalyze the conversion of 3,3', 5,5"-tetramethylbenzidine (TMB) to a color product through reaction with H 2 O 2 at a higher reaction rate than the monometallic Fe-MIL-88(NH 2 ). The Michaelis constants (K m ) of the catalytic reaction for TMB and H 2 O 2 are 3-5 times smaller, and the catalytic constants (k cat ) are 5-10 times higher than those of the horse-radish peroxidase (HRP), supporting ultrahigh peroxidase-like activity. These values are also much more superior to those of the HRP-mimicking MOFs reported previously. Interestingly, the bimetallic MOF can be coupled with glucose oxidase (GOx) to trigger the cascade enzymatic reaction for highly sensitive detection of extracellular vesicles (EVs), a family of important biomarkers. Through conjugation to the aptamer that recognizes the marker protein on EV surface, the MOF can help isolate the EVs from biological matrices, which are subsequently labeled by GOx via antibody recognition. The cascade enzymatic reaction between MOF and GOx enables detection of EVs at a concentration as low as 7.8 × 10 4 particles/ml. Further, the assay can be applied to monitor EV secretion by cultured cells, and also can successfully detect the different EV quantities in the sera samples collected from cancer patients and healthy controls. Overall, we prove that the bimetallic Fe/Co-MIL-88(NH 2 ) MOF, with its high peroxidase-activity and high biocompatibility, is a valuable tool deployable in clinical assays to facility disease diagnosis and prognosis.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A fluorescence-electrochemical study of carbon nanodots (CNDs) in bio- and photoelectronic applications and energy gap investigation

Carbon nanodots (CNDs) have attracted significant attention due to their superior solubility, biocompatibility, tunable photoluminescence, and opto-electronic properties. Our work describes a new fluorescence-based spectroelectrochemistry approach to simultaneously study the photoluminescence and wavelength dependent photocurrent of microwave synthesized CNDs. The fluorescence of CNDs shows selective quenching upon a reversible redox couple, ferricyanide/ferrocyanide, reaction during cyclic voltammetry. The CND modified gold slide electrode demonstrates wavelength dependent photocurrent generation during the fluorescence-electrochemical study, suggesting the potential application of CNDs in photoelectronics. UV-Vis absorption and electrochemistry are used to quantify the energy gap of the CNDs, and then to calibrate a Hückel model for CNDs’ electronic energy levels. The Hückel (or tight binding) model treatment of an individual CND as a molecule combines the conjugated π states (C[double bond, length as m-dash]C) with the functional groups (C[double bond, length as m-dash]O, C–O, and COOH) associated with the surface electronic states. This experimental and theoretical investigation of CNDs provides a new perspective on the optoelectronic properties of CNDs and should aid in their development for practical use in biomedicine, chemical sensing, and photoelectric devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Proof-of-principle demonstration of Nb{sub 3}Sn superconducting radiofrequency cavities for high Q{sub 0} applications

Many future particle accelerators require hundreds of superconducting radiofrequency (SRF) cavities operating with high duty factor. The large dynamic heat load of the cavities causes the cryogenic plant to make up a significant part of the overall cost of the facility. This contribution can be reduced by replacing standard niobium cavities with ones coated with a low-dissipation superconductor such as Nb{sub 3}Sn. In this paper, we present results for single cell cavities coated with Nb{sub 3}Sn at Cornell. Five coatings were carried out, showing that at 4.2 K, high Q{sub 0} out to medium fields was reproducible, resulting in an average quench field of 14 MV/m and an average 4.2 K Q{sub 0} at quench of 8 × 10{sup 9}. In each case, the peak surface magnetic field at quench was well above H{sub c1}, showing that it is not a limiting field in these cavities. The coating with the best performance had a quench field of 17 MV/m, exceeding gradient requirements for state-of-the-art high duty factor SRF accelerators. It is also shown that—taking into account the thermodynamic efficiency of the cryogenic plant—the 4.2 K Q{sub 0} values obtained meet the AC power consumption requirements of state-of-the-art high duty factor accelerators, making this a proof-of-principle demonstration for Nb{sub 3}Sn cavities in future applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

An array of virtual Frisch-grid CdZnTe detectors and a front-end application-specific integrated circuit for large-area position-sensitive gamma-ray cameras

We developed a robust and low-cost array of virtual Frisch-grid CdZnTe (CZT) detectors coupled to a front-end readout ASIC for spectroscopy and imaging of gamma rays. The array operates as a self-reliant detector module. It is comprised of 36 close-packed 6x6x15 mm 3 detectors grouped into 3x3 sub-arrays of 2x2 detectors with the common cathodes. The front-end analog ASIC accommodates up to 36 anode and 9 cathode inputs. Several detector modules can be integrated into a single- or multi-layer unit operating as a Compton or a coded-aperture camera. We present the results from testing two fully assembled modules and readout electronics. The further enhancement of the arrays’ performance and reduction of their cost are made possible by using position-sensitive virtual Frisch-grid detectors, which allow for accurate corrections of the response of material non-uniformities caused by crystal defects.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions

This work describes the implementation and applications of non-Hermitian self-consistent field (NH-SCF) theory with complex basis functions for the ab initio computation of positions and widths of shape resonances in molecules. We utilize both the restricted open-shell and the previously unexplored spin-unrestricted variants to compute Siegert energies of several anionic shape resonances in small diatomic and polyatomic molecules including carbon tetrafluoride which has been the subject of several recent experimental studies. The computation of general molecular properties from a non-Hermitian wavefunction is discussed, and a density-based analysis is applied to the {sup 2}B{sub 1} shape resonance in formaldehyde. Spin-unrestricted NH-SCF is used to compute a complex potential energy surface for the carbon monoxide anion which correctly describes dissociation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Kekulé valence bond order in an extended Hubbard model on the honeycomb lattice with possible applications to twisted bilayer graphene

Using large-scale quantum Monte Carlo simulations, we exactly solve a model of fermions hopping on the honeycomb lattice with cluster charge interactions, which has been proposed as an effective model with possible application to twisted bilayer graphene near half-filling. Here, we find an interaction driven semimetal to insulator transition to an insulating phase consisting of a valence bond solid with Kekulé pattern. Finite size scaling reveals that the phase transition of the semimetal to Kekulé valence bond solid phase is continuous and belongs to chiral XY universality class.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗