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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3(+)

High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C H + molecular cation, referred to as c-C H + and I-C H +. Specifically the 33 3333 singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants using both vibrational 2nd-order perturbation theory and variational methods to solve the nuclear Schroedinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C H +, 33 obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C H + 33 and I-C H + are the most reliable available for the free gas-phase species and it is hoped that 33 these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations.

Huang, Xinchuan↗
NASA NTRS2019

Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers

Azirinyl cation is an aromatic cyclic molecule that is isoelectronic with cyclopropenylidene, c-C3H2, and c-C3H3+. Cyclopropenylidene has been shown to be ubiquitous, existing in many different astrophysical environments. Given the similar chemistry between C and N, and the relative abundances between C and N in astrophysical environments, it is expected that there should be aromatic ringed molecules that incorporate N in the ring, but as yet, no such molecule has been identified. To address this issue, the present study uses high levels of electronic structure theory to compute a highly accurate quartic force field (QFF) for azirinyl cation and its two lowest lying isomers, the cyanomethyl and isocyanomethyl cations. The theoretical approach uses the singles and doubles coupled-cluster method that includes a perturbative correction for connected triple excitations, CCSD(T), together with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core-correlation. The QFF is then used in a second order vibrational perturbation theory analysis (VPT2) to compute the fundamental vibrational frequencies and rovibrational spectroscopic constants for all three C2NH2+ isomers. The reliability of the VPT2 vibrational frequencies is tested by comparison to vibrational configuration interaction (VCI) calculations and excellent agreement is found between the two approaches. Fundamental vibrational frequencies and rovibrational spectroscopic constants for all singly substituted 13C, 15N, and D isotopologues are also reported. It is expected that the highly accurate spectroscopic data reported herein will be useful in the identification of these cations in high resolution experimental or astronomical observations.

Partha P Bera↗
NASA NTRS1995

Current loop signal conditioning: Practical applications

This paper describes a variety of practical application circuits based on the current loop signal conditioning paradigm. Equations defining the circuit response are also provided. The constant current loop is a fundamental signal conditioning circuit concept that can be implemented in a variety of configurations for resistance-based transducers, such as strain gages and resistance temperature detectors. The circuit features signal conditioning outputs which are unaffected by extremely large variations in lead wire resistance, direct current frequency response, and inherent linearity with respect to resistance change. Sensitivity of this circuit is double that of a Wheatstone bridge circuit. Electrical output is zero for resistance change equals zero. The same excitation and output sense wires can serve multiple transducers. More application arrangements are possible with constant current loop signal conditioning than with the Wheatstone bridge.

Anderson, Karl F.↗
NASA NTRS1973

Prediction and measurement of the proportionality constant in statistical energy analysis of structures.

The fundamental equation of statistical energy analysis (SEA) states that the average power flow between two coupled vibrating systems is proportional to the difference in their average modal energies. Under certain circumstances it is possible to estimate the proportionality constant by modifying system boundary conditions on the separated systems and calculating or measuring changes in the systems. Newland's estimate, based upon blocking part of the system, is reexamined, and limitations are discussed. Three alternative methods which circumvent blocking are presented. These were applied to predict power flow in experiments on coupled beams and on coupled plates wherein power flow through the coupling was measured directly as a product of force times velocity. The measurements support the fundamental SEA relation, including the null power point where the average modal energies are equal.

Lotz, R.↗
DOE OSTI2026

Nanoscale Compositional and Strain Gradients Enable High‐Speed and Amplitude‐Resolved Pyroelectric Sensing

The frequency response of pyroelectric sensors is fundamentally governed by thermal time constant (τth, determined by thermal mass and thermal conductance) and electrical impedance arising from film capacitance and readout circuit. Conventional bulk LiTaO3 detectors are optimized for high responsivity at low modulation frequencies (0.1-10 Hz), possessing a large τth that thermally averages rapid temperature oscillations at elevated modulation frequencies, limiting fidelity in resolving dynamic varying thermal signals. Here, compositional and strain gradients are introduced into 100-nm-thick relaxor-ferroelectric films reducing τth to ≈2 µs and producing built-in potentials (≈1.45 V or 145 kV cm-1) that enhance the pyroelectric coefficient and suppress the dielectric constant. This enables complementary dual-mode operation by enhancing current-mode electrical responsivity and improving the voltage-mode figure of merit - advantageous for superior temperature resolution (ΔTmin ≈ 30 µK). The responsivity peak shifts to near 1 kHz (>2500-times higher than conventional bulk sensors), with measurable responsivity extending to a carrier frequency of 100 kHz and amplitude-resolved detection at modulation frequencies up to 15 kHz. These results establish nanoscale internal-field engineering can reshape electro-thermal trade-off in pyroelectric thin films toward zero-bias, high-thermal-sensitivity, and amplitude-resolved thermal sensing across a wide frequency bandwidth.

Lin, Ching‐Che↗
NASA NTRS1973

Evaluation of fatigue-crack growth rates by polynomial curve fitting

Fundamental characterization of the constant-amplitude fatigue crack propagation is achieved by an analysis of the rate of change of crack length with change in number of applied loading cycles, defining the rate values such that they are consistent with the basic assumption of smoothness and continuity in the fatigue crack growth process. The technique used to satisfy the analytical conditions and minimize the effects of local material anomalies and experimental errors is that of fitting a smooth curve to the entire set of basic data by least square regression. This yields a well-behaved function relating the number of cycles to the crack length. By taking the first derivative of the function, the crack growth rate is obtained for each point. The class of curve fitting functions used in the analysis is the polynomial of degree n.

Davies, K. B.↗
DOE OSTI2020

Freezing water at constant volume and under confinement

Water expands upon freezing. What happens when water is cooled below 0 °C in an undeformable, constant-volume container? This is a fundamental question in materials thermodynamics, and is also relevant in biological, geological, and technological applications in which ice forms under nano-, meso-, or macroscale confinement. Here, we analyze the phase-equilibria and kinetic behaviors of water and ice-1h in an isochoric (constant-volume) system. By making use of the Helmholtz potential F (temperature, volume), in contrast to the Gibbs potential G (temperature, pressure), we demonstrate significant changes in phase behavior when the specific volume of the container is constrained below that of ice-1h. We construct a T–V (temperature–volume) phase diagram for water and ice that features a broad two-phase equilibrium region, and we further derive an isochoric nucleation theory that reveals the existence of a critical confinement volume, on the order of microns, below which ice-1h is kinetically prohibited from forming.

42 ENGINEERING↗
DOE OSTI2025

PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset ofGW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.

Science & Technology - Other Topics↗
NASA NTRS1977

Infrared laboratory studies of synthetic planetary atmospheres

Topics covered include: the broadening of individual lines in the CO fundamental by various gases; total band absorptance as a function of absorber thickness and total effect pressure at various temperatures for bands of CO and N2O; nitric acid vapor content in the region of the ozone layer; optical properties of solid NH3; HSO4 concentration in Venus clouds; Burch's law of multiplicative transmittance for mixing absorbing gases when their lines are broadened by helium and hydrogen; ling strength and self-broadening parameters in the v3 fundamental of CO2 and N2O; optical constants of liquid ammonia, liquid methane, saturated hydrocarbons, ammonium hydride and ammonium salts.

Williams, D.↗
NASA NTRS1978

Infrared vibration-rotation spectra of the ClO radical using tunable diode laser spectroscopy

Tunable diode laser spectroscopy is used to measure the infrared vibration-rotation spectra of the ClO radical. The radical is generated in a flow system where a Cl2-He mixture passes through a microwave discharge to dissociate the Cl2. An O3-O2 mixture from an ozone generator is injected into the system downstream of the microwave discharge where O3 combines with Cl to form ClO. By adjusting the gas flow rates to yield an excess of Cl atoms, all the ozone is combined. ClO concentration is measured with UV absorption at 2577 and 2772 A and a deuterium lamp as a continuous source. Total cell pressure is 5.5 torr. The diode laser spectrometer is calibrated with ammonia lines as a reference where possible. The frequency of vibration-rotation lines is expressed as a function of rotational quantum number, fundamental vibrational frequency, and the rotational constants of the upper and lower vibrational states.

Rogowski, R. S.↗
NASA NTRS1993

Direct simulation of compressible wall-bounded turbulence

When analyzing many turbulent flows, the effects of compressibility can be neglected. Even some relatively high-speed flows, such as boundary layers generated by a supersonic aircraft, produce turbulent statistics that are similar to those found for the incompressible case. There are other situations, however, in which the non-zero divergence of the turbulence leads to behavior that is fundamentally different from that found at constant density. Examples include flows created by internal combustion engines, hypersonic flight, and supersonic combustion. It is with instances such as these that this project is concerned. In particular, we are interested in the effects of compressibility on turbulence near a smooth solid constant temperature surface; our primary objective is an increased physical understanding that can be used to improve turbulence models of wall-bounded compressible flows. With this in mind, we have begun a direct numerical simulation (DNS) study of turbulence in a plane channel. Because all of the relevant spatial and temporal scales are to be resolved, the simulations require no subgrid scale parameterization. The DNS code developed by Buell to study compressible plane Couette flow was modified to solve the compressible Navier-Stokes equations in the plane channel. The channel was chosen over the Couette flow for two reasons: (1) to avoid using the very large streamwise domains needed to adequately capture the large Couette vortical structures; and (2) to make use of previous experience by considering the compressible version of a well established case and isolate finite Mach number effects by comparing to the incompressible channel.

Coleman, Gary N.↗
NASA NTRS2001

Computing the Envelope for Stepwise Constant Resource Allocations

Estimating tight resource level is a fundamental problem in the construction of flexible plans with resource utilization. In this paper we describe an efficient algorithm that builds a resource envelope, the tightest possible such bound. The algorithm is based on transforming the temporal network of resource consuming and producing events into a flow network with noises equal to the events and edges equal to the necessary predecessor links between events. The incremental solution of a staged maximum flow problem on the network is then used to compute the time of occurrence and the height of each step of the resource envelope profile. The staged algorithm has the same computational complexity of solving a maximum flow problem on the entire flow network. This makes this method computationally feasible for use in the inner loop of search-based scheduling algorithms.

Muscettola, Nicola↗
NASA NTRS1991

Derivation of Midinfrared (5-25 micrometers) Optical Constants of Some Silicates and Palagonite

The midinfrared 2000-400/ cm (5-25 microns) optical constants (real (n) and imaginary (k) indices of refraction) are presented for: (1) pyrophyllite; (2) kaolinite; (3) serpentine; (4) montmorillonite; (5) saponite; (6) palagonite; and (7) orthopyroxene. Comparison of the values derived here with those previously presented for serpentine, montmorillonite, and palagonite is generally quite good and discrepancies between values are probably due to either chemical differences between the actual samples or different techniques used to derive the values. For montmorillonite, saponite, and palagonite we were able to derive optical constants in the region of the H2O-bending fundamental near 6 microns. We find that if a pellet of pure material can be produced with a mirror-like surface then the optical constants of clays and other noncohesive materials can be readily derived.

Roush, T.↗
DOE OSTI2021

Experimental evidence of plasmarons and effective fine structure constant in electron-doped graphene/h-BN heterostructure

Electron-electron interaction is fundamental in condensed matter physics and can lead to composite quasiparticles called plasmarons, which strongly renormalize the dispersion and carry information of electron-electron coupling strength as defined by the effective fine structure constant $α$ $^{*}_{ee}$. Although h-BN with unique dielectric properties has been widely used as an important substrate for graphene, so far there is no experimental report of plasmarons in graphene/h-BN yet. Here, we report direct experimental observation of plasmaron dispersion in graphene/h-BN heterostructures through angle-resolved photoemission spectroscopy (ARPES) measurements upon in situ electron doping. Characteristic diamond-shaped dispersion is observed near the Dirac cone in both 0° (aligned) and 13.5° (twisted) graphene/h-BN, and the electron-electron interaction strength $α$ $^{*}_{ee}$ is extracted to be $α$ $^{*}_{ee}$ ≈ 0.9 ± 0.1, highlighting the important role of electron-electron interaction. Our results suggest graphene/h-BN as an ideal platform for investigating strong electron-electron interaction with weak dielectric screening, and lays fundamental physics for gate-tunable nano-electronics and nano-plasmonics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

DESI peculiar velocity survey – Fundamental Plane

The Dark Energy Spectroscopic Instrument (DESI) peculiar velocity survey aims to measure the peculiar velocities of early- and late-type galaxies within the DESI footprint using both the Fundamental Plane and optical Tully–Fisher relations. Direct measurements of peculiar velocities can significantly improve constraints on the growth rate of structure, reducing uncertainty by a factor of approximately 2.5 at redshift 0.1 compared to the DESI Bright Galaxy Survey’s redshift space distortion measurements alone. We assess the quality of stellar velocity dispersion measurements from DESI spectroscopic data. These measurements, along with photometric data from the Legacy Survey, establish the Fundamental Plane relation and determine distances and peculiar velocities of early-type galaxies. During survey validation, we obtain spectra for 6698 unique early-type galaxies, up to a photometric redshift of 0.15. 64 per cent of observed galaxies (4267) have relative velocity dispersion errors below 10 per cent. This percentage increases to 75 per cent if we restrict our sample to galaxies with spectroscopic redshifts below 0.1. We use the measured central velocity dispersion, along with photometry from the DESI Legacy Imaging Surveys, to fit the Fundamental Plane parameters using a 3D Gaussian maximum likelihood algorithm that accounts for measurement uncertainties and selection cuts. In addition, we conduct zero-point calibration using the absolute distance measurements to the Coma cluster, leading to a value of the Hubble constant, H 0 = 76.05 ± 0.35 (statistical) ±0.49 (systematic Fundamental Plane) ±4.86 (statistical due to calibration) km s –1 Mpc –1 ⁠. This H 0 value is within 2σ of Planck cosmic microwave background results and within 1σ of other low-redshift distance indicator-based measurements.

cosmological parameters↗
NASA NTRS1988

String-driven inflation

It is argued that, in fundamental string theories, as one traces the universe back in time a point is reached when the expansion rate is so fast that the rate of string creation due to quantum effects balances the dilution of the string density due to the expansion. One is therefore led into a phase of constant string density and an exponentially expanding universe. Fundamental strings therefore seem to lead naturally to inflation.

Turok, Neil↗
NASA NTRS1991

Derivation of midinfrared (5-25 microns) optical constants of some silicates and palagonite

The 5-25 micron real and imaginary refraction indices are presented for palagonite and the silicates pyrophyllite, kaolinite, serpentine, montmorillonite, saponite, and orthopyroxene. Optical constants in the region of the H2O-bending fundamental near 6 microns are obtained for saponite, montmorillonite, and palagonite. It is established that, if a pellet of pure material can be polished to a mirror finish, the optical constants of such noncohesive materials as clays are easily derivable.

Roush, T.↗