Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Doubling method”

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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Solving complex nanostructures with ptychographic atomic electron tomography

Abstract Transmission electron microscopy (TEM) is essential for determining atomic scale structures in structural biology and materials science. In structural biology, three-dimensional structures of proteins are routinely determined from thousands of identical particles using phase-contrast TEM. In materials science, three-dimensional atomic structures of complex nanomaterials have been determined using atomic electron tomography (AET). However, neither of these methods can determine the three-dimensional atomic structure of heterogeneous nanomaterials containing light elements. Here, we perform ptychographic electron tomography from 34.5 million diffraction patterns to reconstruct an atomic resolution tilt series of a double wall-carbon nanotube (DW-CNT) encapsulating a complex ZrTe sandwich structure. Class averaging the resulting tilt series images and subpixel localization of the atomic peaks reveals a Zr 11 Te 50 structure containing a previously unobserved ZrTe 2 phase in the core. The experimental realization of atomic resolution ptychographic electron tomography will allow for the structural determination of a wide range of beam-sensitive nanomaterials containing light elements.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular Modes of Attosecond Charge Migration

Here, first-principles calculations are employed to elucidate the modes of attosecond charge migration (CM) in halogenated hydrocarbon chains. We use constrained density functional theory (DFT) to emulate the creation of a localized hole on the halogen and follow the subsequent dynamics via time-dependent DFT. We find low-frequency CM modes (~ 1 eV) that propagate across the molecule and study their dependence on length, bond order, and halogenation. We observe that the CM speed (~ 4Å/ fs) is largely independent of molecule length, but is lower for triple-bonded versus double-bonded molecules. Additionally, as the halogen mass increases, the hole travels in a more particlelike manner as it moves across the molecule. These heuristics will be useful in identifying molecules and optimal CM detection methods for future experiments, especially for halogenated hydrocarbons which are promising targets for ionization-triggered CM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Radiological Handling and Containment Considerations in Support of an American Medical Isotope Producer

This work will discuss evaluation and design of new and modified facility level radiological containment, transfer, and handling systems in support of the United States’ American Medical Isotope Production Act. In the United States alone, Molybdenum-99 (Mo-99) is used as a precursor to locally generate its decay product, technetium-99m (Tc-99m), for use in approximately 40,000 medical procedures every day to detect cancer and heart disease. Currently, however, Mo-99 is primarily produced overseas and typically requires highly enriched uranium (HEU) which is classified as weapon -usable. This poses a serious security risk to the United States and, in 2012, Congress passed the American Medical Isotope ACT which aimed to cease all Mo-99 production that requires HEU and support American based companies who have found safer production methods. Through this effort, a system was designed and developed to access irradiated material in processing hot cells for ease of material introduction and removal in the confined area. The proposed solution uses a double-door design that allows for easy access to material while also providing shielding through a mechanically manipulated carousel. A system was also designed to transport irradiated materials from target reactors to a target receipt box using a rail guide system, pneumatic motor, and lead screw drive.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Molten Salt Reactor Sourdough Refueling and Waste Management Strategy

This paper presents a new approach to the spent nuclear fuel (SNF) problem, which is uniquely enabled by a liquid fuel form, specifically as in the case of molten salt reactor (MSR) systems. Managing the SNF problem is critical for public acceptance of nuclear power as a climate change solution. An MSR can be refueled while operating by adding more fresh fuel salt, which grows the in-core fuel salt volume. This growth will eventually double the size of the original fuel salt, allowing to start another core with this excess fuel so long as the daughter reactor is of the same design and there is sufficient excess fuel. This study explores how such a “sourdough” strategy would work in MSRs and provides an initial calculation methodology to find the correct refueling rates to match the desired growth curve of power generation. Higher uranium enrichment levels of the refuel salt result in lower refueling rates and thus a longer doubling time. As a result, the refuel salt uranium enrichment can be tailored to match a postulated clean power generation capacity expansion. This approach allows postponing the spent nuclear fuel disposal issue using the sourdough method. Along with the MSR fuel’s unique properties, it suggests a new path towards managing nuclear waste until long-term solutions become economically viable.

Wheeler, Alexander M.↗
NASA NTRS1976

Extended applications of the vortex lattice method

The application of the vortex lattice method to problems not usually dealt with by this technique is considered. It is shown that if the discrete vortex lattice is considered as an approximation to surface-distributed vorticity, then the concept of the generalized principal part of an integral yields a residual term to the vortex-induced velocity that renders the vortex lattice method valid for supersonic flow. Special schemes for simulating non-zero thickness lifting surfaces and fusiform bodies with vortex lattice elements are presented. Thickness effects of wing-like components are simulated by a double vortex lattice layer, and fusiform bodies are represented by a vortex grid arranged on a series of concentric cylindrical surfaces. Numerical considerations peculiar to the application of these techniques are briefly discussed.

Miranda, L. R.↗
NASA NTRS1980

Long wavelength PbSnTe lasers with CW operation above 77 K

Lead tin telluride diode lasers with emission wavelengths of 6 to 9 micrometers easily operate continuously at temperatures above 77K. These lasers have the Pb(1-y) Sn(y) TE/Pb(1-y) Te/Pb(1-y) Sn(y) Te/PbTe (substrate), (x y) double heterostructure. To prepare this structure by LPE, the growth temperature must be below 600 C to suppress diffusion of the tin during the epitaxial growth. When the heterojunctions are formed by the usual LPE method, the junction boundaries become irregular in the case for the lasers with wavelengths of over 10 micrometers at 77K. The mechanism by which the heterojunction boundaries become irregular is cleared and a new LPE method which prevents the irregularity is explained. The lasers prepared from the wafers grown by the new method have demonstrated CW operation at wavelengths longer than 10 micrometers above liquid nitrogen temperature.

Shinohara, K.↗
NASA NTRS1982

Interior noise considerations for advanced high-speed turboprop aircraft

This paper describes recent research on noise generated by high-speed propellers, on noise transmission through acoustically treated aircraft sidewalls and on subjective response to simulated turboprop noise. Propeller noise discussion focuses on theoretical prediction methods for complex blade shapes designed for low noise at Mach = 0.8 flight and on comparisons with experimental test results. Noise transmission experiments using a 168 cm. diameter aircraft fuselage model and scaled heavy-double-wall treatments indicate that the treatments perform well and that the predictions are usually conservative. Studies of subjective comfort response in an anechoic environment are described for noise signatures having combinations of broadband and propeller-type tone components.

Mixson, J. S.↗
NASA NTRS2004

Bioavailability and Pharmacodynamics of Promethazine in Human Subjects

The acute effects of exposure to microgravity include the development of space motion sickness, which usually requires therapeutic intervention. The current drug of choice, promethazine (PMZ), is available to astronauts in three different dosage forms during space flight; its side effects include nausea, dizziness, sedation and impaired psychomotor performance. This ground-based study is designed to validate flight-suitable methods for pharmacodynamic evaluation of PMZ and to estimate bioavailability and pharmacodynamics of PMZ. Experimental design consists of intramuscular administration of three doses of PMZ (12.5,25 and 50 mg) and placebo in a randomized double blind fashion to human subjects and collecting blood, urine and saliva samples for 72 h. Subjects also complete cognitive performance test batteries, WinSCAT (Windows based Space Cognitive Assessment Test) and ARES (ANAM Readiness Evaluation System). Preliminary results indicate a significant relationship (p=9.88e-05) between circulating PMZ levels and cognitive performance parameters. Time to accurately complete memory tasks increases significantly with concentrations; higher concentrations also increase response time and decrease accuracy of substitution and matching tasks. AUC and half-life estimates for PMZ ranged between 0.12 and 1.7 mg.h/L and 15 and 50 h, respectively. These preliminary results indicate that PMZ may exhibit dose-dependent pharmacokinetics in humans; also, WinSCAT and ARES are sensitive for pharmacodynamic assessment of PMZ, and may be applicable for assessing the pharmacodynamics of other neurocognitive drugs.

Boyd, J. L.↗
NASA NTRS2002

On the validity of the double integrator approximation in deep space formation flying

Free-flying models are commonly used f o r path planning and open loop control design (i. e., guidance design) and translational feedback control design (i. e., control design) for deep space precision formation flying. The free flying model, essentially a double integrator, results from discarding small terms in the relative spacecraft equations of motion. While the magnitude of these discarded terms may be small, one must show that their dynamic effects are small as compared to the precision performance requirements. We do so by deriving a theoretical method for bounding the difference between the solution of a nonlinear truth model of the relative translational spacecraft dynamics and a Simplified linear time-invariant model. Presently, the method incorporates feedforward and static output feedback control. The method is applied to a Terrestrial Planet Finder- based example. Using only feedforward control (guidance) the free-flying model and a Hill- Clohessy- Wiltshire Equations-based model are shown to be accurate to 1 c m for up to 4 and 30 hours, respectively. Also shown is that the simplest free-flying model may not be sufficient for low-gain feedback control design-closed-loop tracking errors can be as large as 8 meters.

formation flying free flying model double integrat↗
NASA NTRS1999

Microwave Treatment for Cardiac Arrhythmias

Method and apparatus are provided for propagating microwave energy into heart tissues to produce a desired temperature profile therein at tissue depths sufficient for thermally ablating arrhythmogenic cardiac tissue to treat ventricular tachycardia and other arrhythmias while preventing excessive heating of surrounding tissues, organs, and blood. A wide bandwidth double-disk antenna is effective for this purpose over a bandwidth of about six gigahertz. A computer simulation provides initial screening capabilities for an antenna such as antenna, frequency, power level, and power application duration. The simulation also allows optimization of techniques for specific patients or conditions. In operation, microwave energy between about 1 Gigahertz and 12 Gigahertz is applied to monopole microwave radiator having a surface wave limiter. A test setup provides physical testing of microwave radiators to determine the temperature profile created in actual heart tissue or ersatz heart tissue. Saline solution pumped over the heart tissue with a peristaltic pump simulates blood flow. Optical temperature sensors disposed at various tissue depths within the heart tissue detect the temperature profile without creating any electromagnetic interference. The method may be used to produce a desired temperature profile in other body tissues reachable by catheter such as tumors and the like.

Arndt, G. Dickey↗
NASA NTRS2000

Transcatheter Antenna For Microwave Treatment

Method and apparatus are provided for propagating microwave energy into heart tissues to produce a desired temperature profile therein at tissue depths sufficient for thermally ablating arrhythmogenic cardiac tissue to treat ventricular tachycardia and other arrhythmias while preventing excessive heating of surrounding tissues, organs, and blood. A wide bandwidth double-disk antenna is effective for this purpose over a bandwidth of about six gigahertz. A computer simulation provides initial screening capabilities for an antenna such as antenna, frequency, power level, and power application duration. The simulation also allows optimization of techniques for specific patients or conditions. In operation, microwave energy between about 1 Gigahertz and 12 Gigahertz is applied to monopole microwave radiation having a surface wave limiter. A test setup provides physical testing of microwave radiators to determine the temperature profile created in actual heart tissue or ersatz heart tissue. Saline solution pumped over the heart tissue with a peristaltic pump simulates blood flow. Optical temperature sensors disposed at various tissue depths within the heart tissue detect the temperature profile without creating any electromagnetic interference. The method may he used to produce a desired temperature profile in other body tissues reachable by catheter such as tumors and the like.

Arndt, G. Dickey↗
NASA NTRS2001

In Vivo Simulator for Microwave Treatment

Method and apparatus are provided for propagating microwave energy into heart tissues to produce a desired temperature profile therein at tissue depths sufficient for thermally ablating arrhythmogenic cardiac tissue to treat ventricular tachycardia and other arrhythmias while preventing excessive heating of surrounding tissues, organs, and blood. A wide bandwidth double-disk antenna is effective for this purpose over a bandwidth of about 6 GHz. A computer simulation provides initial screening capabilities for an antenna such as antenna. frequency, power level, and power application duration. The simulation also allows optimization of techniques for specific patients or conditions. In operation, microwave energy between about 1 GHz and 12 GHz is applied to monopole microwave radiator having a surface wave limiter. A test setup provides physical testing of microwave radiators to determine the temperature profile created in actual heart tissue or ersatz heart tissue. Saline solution pumped over the heart tissue with a peristaltic pump simulates blood flow. Optical temperature sensors disposed at various tissue depths within the heart tissue detect the temperature profile without creating any electromagnetic interference. The method may be used to produce a desired temperature profile in other body tissues reachable by catheter such as tumors and the like.

Arndt, G. Dickey↗
DOE OSTI2021

The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling

Abstract A molecule's spectrum encodes information about its structure and electronic properties. It is a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations provide key ingredients for interpreting spectra, but modeling the spectra rarely ends there; it requires additional steps that entail combined treatments of electronic and nuclear degrees of freedom and account for specifics of the experimental setup (light energy, polarization, averaging over molecular orientations, temperature, etc.). This Software Focus article describes the ezSpectra suite, which currently comprises two stand‐alone open‐source codes: ezFCF and ezDyson . ezFCF calculates Franck–Condon factors, which yield vibrational progressions for polyatomic molecules, within the double‐harmonic approximation. ezDyson calculates absolute cross‐sections for photodetachment/photoionization processes and photoelectron angular distributions using Dyson orbitals computed by a quantum chemistry program. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy Software > Simulation Methods

Gozem, Samer↗
DOE OSTI2020

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C 36 Fullerene and an Iron Porphyrin Model Complex

We present three distinct examples where phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be reliably performed with a single-determinant trial wave function with essential symmetry breaking. Essential symmetry breaking was first introduced by Lee and Head-Gordon [ Phys. Chem. Chem. Phys. 2019, 21, 4763-4778, 10.1039/C8CP07613H]. We utilized essential complex and time-reversal symmetry breaking with ph-AFQMC to compute the triplet–singlet energy gap in the TS12 set. We found statistically better performance of ph-AFQMC with complex-restricted orbitals than with spin-unrestricted orbitals. We then showed the utilization of essential spin symmetry breaking when computing the singlet–triplet gap of a known biradicaloid, C 36 . ph-AFQMC with spin-unrestricted Hartree–Fock (ph-AFQMC+UHF) fails catastrophically even with spin-projection and predicts no biradicaloid character. With approximate Brueckner orbitals obtained from regularized orbital-optimized second-order Møller–Plesset perturbation theory (κ-OOMP2), ph-AFQMC quantitatively captures strong biradicaloid character of C 36 . Lastly, we applied ph-AFQMC to the computation of the quintet–triplet gap in a model iron porphyrin complex where brute-force methods with a small active space fail to capture the triplet ground state. We show unambiguously that neither triplet nor quintet is strongly correlated using UHF, κ-OOMP2, and coupled-cluster with singles and doubles (CCSD) performed on UHF and κ-OOMP2 orbitals. There is no essential symmetry breaking in this problem. By virtue of this, we were able to perform UHF+ph-AFQMC reliably with a cc-pVTZ basis set and predicted a triplet ground state for this model geometry. The largest ph-AFQMC in this work correlated 186 electrons in 956 orbitals. Our work highlights the utility, scalability, and accuracy of ph-AFQMC with a single-determinant trial wave function with essential symmetry breaking for systems mainly dominated by dynamical correlation with little static correlation.

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

Low Frequency Vibrational Modes of Two-Dimensional Lead-Free Metal Halide Double Perovskites

2D layered double perovskites of (S-MPA) 4 AgBiI 8 (MPA-AgBiI 8 ) and (S-MPA) 4 CuBiI 8 (MPA-CuBiI 8 ) (S-MPA, S-β-methylphenethylammonium) were synthesized with a hydrothermal method. The crystal structure of MPA-AgBiI 8 was determined using single-crystal X-ray diffraction (scXRD). Powder XRD (pXRD) data suggest that the crystal structure of MPA-CuBiI 8 is more complex than that of MPA-AgBiI 8 . UV-Vis electronic absorption spectra of these perovskites reveal a bandgap of 2.03 eV for both. Short exciton lifetime from time-resolved photoluminescence (TRPL) results and low PL intensity of the Cu-based perovskite suggest a high density of trap states within the bandgap. Low frequency Raman spectra of both materials show distinct peaks and a slightly higher frequency for the Cu-based perovskite than the Ag-based perovskite. Density functional theory (DFT) calculations were conducted to simulate the low frequency Raman spectra and help explain the different phonon modes, which are collective vibrations of metal halide bond bending and stretching within the Ag- and Cu-centered octahedra coupled with MPA libration and twisting within the inorganic layer. The DFT theory also quantified octahedral distortions in the two perovskites. Furthermore, this combined experimental and computational study provides new insights into the low frequency vibrations of 2D perovskites.

Halogens↗
DOE OSTI2020

Molecular structure determination: Equilibrium structure of pyrimidine (m-C 4 H 4 N 2 ) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement

The pure rotational spectrum of pyrimidine (m-C 4 H 4 N 2 ), the meta-substituted dinitrogen analog of benzene, has been studied in the millimeter-wave region from 235 GHz to 360 GHz. The rotational spectrum of the ground vibrational state has been assigned and fit to yield accurate rotational and distortion constants. Over 1700 distinct transitions were identified for the normal isotopologue in its ground vibrational state and least-squares fit to a partial sextic S-reduced Hamiltonian. Transitions for all four singly substituted 13 C and 15 N isotopologues were observed at natural abundance and were likewise fit. Deuterium-enriched samples of pyrimidine were synthesized, giving access to all eleven possible deuterium-substituted isotopologues, ten of which were previously unreported. Experimental values of rotational constants and computed values of vibration–rotation interaction constants and electron-mass corrections were used to determine semi-experimental equilibrium structures (r e SE ) of pyrimidine. The r e SE structure obtained using coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] corrections shows exceptional agreement with the re structure computed at the CCSD(T)/cc-pCV5Z level (≤0.0002 Å in bond distance and ≤0.03° in bond angle). Of the various computational methods examined, CCSD(T)/cc-pCV5Z is the only method for which the computed value of each geometric parameter lies within the statistical experimental uncertainty (2σ) of the corresponding semi-experimental coordinate. The exceptionally high accuracy and precision of the structure determination is a consequence of the large number of isotopologues measured, the precision and extent of the experimental frequency measurements, and the sophisticated theoretical treatment of the effects of vibration–rotation coupling and electron mass. Taken together, these demanding experimental and computational studies establish the capabilities of modern structural analysis for a prototypical monocyclic aromatic compound.

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

At-wavelength characterization of X-ray wavefronts in Bragg diffraction from crystals

The advent of next-generation synchrotron radiation sources and X-ray free-electron lasers calls for high-quality Bragg-diffraction crystal optics to preserve the X-ray beam coherence and wavefront. This requirement brings new challenges in characterizing crystals in Bragg diffraction in terms of Bragg-plane height errors and wavefront phase distortions. Here, a quantitative methodology to characterize crystal optics using a state-of-the-art at-wavelength wavefront sensing technique and statistical analysis is proposed. The method was tested at the 1-BM-B optics testing beamline at the Advanced Photon Source for measuring silicon and diamond crystals in a self-referencing single-crystal mode and an absolute double-crystal mode. The phase error sensitivity of the technique is demonstrated to be at the λ/100 level required by most applications, such as the characterization of diamond crystals for cavity-based X-ray free-electron lasers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗