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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 109 records · Page 6

Thermalization of the Kerr index of refraction in acetone and methanol using femtosecond pump-probe scattering spectroscopy

Femtosecond time-resolved pump-probe scattering is used to temporally investigate the index thermalization Δn(t) of the molecular motions associated with the Kerr nonlinear index n 2 . This is done using an intense 300 fs 1034 nm pump pulse and temporally probed by a 517 nm and supercontinuum pulse in acetone and methanol. The optically pumped molecular states change the index of refraction and through the processes of Raman and Rayleigh scattering are shown to engage in a 4-step energy relaxation process. Here, the pump first initiates the Kerr effect as well as populate resonant vibrational molecular motions, which act as a “mother” energy state. The electronic component of the Kerr effect is shown to couple with these vibrational modes through the process of Born-Oppenheimer coupling, which can be measured through the Raman scattering of the probe. The “mother” coupled state then decays into “daughter” anharmonic non-resonant states, which then further decay into “granddaughter” and thermal bath states. The population of these states alter the index of refraction in time, Δn(t), and can be measured through the changing in the probe beam’s Rayleigh scattering. This thermalization process takes ~5.5 ps in acetone and ~3.7 ps in methanol. The scattering signals from each Δn(t) thermalization stage in the localized region, (“mother”, to “daughter”, to “granddaughter”, to the bath states, to the ground state), are fitted to theoretical decay equations that show the rise and fall times of the energy decay routes.

47 OTHER INSTRUMENTATION↗

The computation of hypersonic ionized flows in chemical and thermal nonequlibrium

A numerical method to compute a two-dimensional hypersonic flowfield that is ionized and in thermochemical nonequilibrium has been developed. Such a flowfield is described by coupled time-dependent partial differential equations for the conservation of species mass, mass-average momentum, vibrational energy of each diatomic species, electron energy, and total mass-averaged energy. The steady-state solution to these fully coupled equations is obtained using an implicit Gauss-Seidel line relaxation technique. The computed electron densities in the flowfield compare well with experimental results.

Maccormack, Robert W.↗

Radiance Measurement for Low Density Mars Entry

We report measurements of radiance behind a shock wave in Martian simulant (96% CO2, 4% N2) atmosphere at conditions relevant for aerodynamic decelerators. Shock waves are generated in the NASA Ames Electric Arc Shock Tube (EAST) facility at velocities from 6-8 km/s and freestream densities from 1.2-5.9 x 10(exp -4) kilograms per cubic meter (0.05-0.25 Torr, corresponding to 35-50 km altitude). Absolute radiance is measured as a function of wavelength and position in the shock. Radiance measurements extend from the vacuum ultraviolet to near infrared (120-1650 nm). As at higher density/velocity, radiation is dominate by CO 4th positive radiation in the vacuum ultraviolet, though CN contribution is also significant. At most low density conditions, the shock does not relax to equilibrium over several centimeters. A small number of measurements in the mid-infrared were performed to quantify radiation from the fundamental vibrational transition in CO, and this is found to be a minor contributor to the overall radiance at these speeds. Efforts to extend test time and reliability in the 60 cm (24) shock tube will be discussed in the full paper.

Cruden, Brett A.↗

LUVOIR-ECLIPS Closed-Loop Adaptive Optics Performance and Contrast Predictions

One of the primary science goals of the Large UV/Optical/Infrared Surveyor (LUVOIR) mission concept is to detect and characterize Earth-like exoplanets orbiting nearby stars with direct imaging. The success of its coronagraph instrument ECLIPS (Extreme Coronagraph for Living Planetary Systems) depends on the ability to stabilize the wavefront from a large segmented mirror such that optical path differences are limited to tens of picometers RMS during an exposure time of a few hours. In order to relax the constraints on the mechanical stability, ECLIPS will be equipped with a wavefront sensing and control (WS\&C) architecture to correct wavefront errors up to temporal frequencies $\gtrsim$1 Hz. These errors may be dominated by spacecraft structural dynamics exciting vibrations at the segmented primary mirror. In this work, we present detailed simulations of the WS\&C system within the ECLIPS instrument and the resulting contrast performance. This study assumes wavefront aberrations based on a finite element model of a simulated telescope with spacecraft structural dynamics. Wavefront residuals are then computed according to a model of the adaptive optics system that includes numerical propagation to simulate a realistic wavefront sensor and an analytical model of the temporal performance. An end-to-end numerical propagation model of ECLIPS is then used to estimate the residual starlight intensity distribution at the science detector. We show that the contrast performance depends strongly on the target star magnitude and the spatio-temporal distribution of wavefront errors from the telescope. In cases with significant vibration, we advocate for the use of laser metrology to mitigate high temporal frequency wavefront errors and increase the mission yield.

Sirbu, Dan↗

The computation of thermo-chemical nonequilibrium hypersonic flows

Several conceptual designs for vehicles that would fly in the atmosphere at hypersonic speeds have been developed recently. For the proposed flight conditions the air in the shock layer that envelops the body is at a sufficiently high temperature to cause chemical reaction, vibrational excitation, and ionization. However, these processes occur at finite rates which, when coupled with large convection speeds, cause the gas to be removed from thermo-chemical equilibrium. This non-ideal behavior affects the aerothermal loading on the vehicle and has ramifications in its design. A numerical method to solve the equations that describe these types of flows in 2-D was developed. The state of the gas is represented with seven chemical species, a separate vibrational temperature for each diatomic species, an electron translational temperature, and a mass-average translational-rotational temperature for the heavy particles. The equations for this gas model are solved numerically in a fully coupled fashion using an implicit finite volume time-marching technique. Gauss-Seidel line-relaxation is used to reduce the cost of the solution and flux-dependent differencing is employed to maintain stability. The numerical method was tested against several experiments. The calculated bow shock wave detachment on a sphere and two cones was compared to those measured in ground testing facilities. The computed peak electron number density on a sphere-cone was compared to that measured in a flight test. In each case the results from the numerical method were in excellent agreement with experiment. The technique was used to predict the aerothermal loads on an Aeroassisted Orbital Transfer Vehicle including radiative heating. These results indicate that the current physical model of high temperature air is appropriate and that the numerical algorithm is capable of treating this class of flows.

Candler, Graham↗

Radiative energy transfer in molecular gases

Basic formulations, analyses, and numerical procedures are presented to study radiative interactions in gray as well as nongray gases under different physical and flow conditions. After preliminary fluid-dynamical considerations, essential governing equations for radiative transport are presented that are applicable under local and nonlocal thermodynamic equilibrium conditions. Auxiliary relations for relaxation times and spectral absorption models are also provided. For specific applications, several simple gaseous systems are analyzed. The first system considered consists of a gas bounded by two parallel plates having the same temperature. Within the gas there is a uniform heat source per unit volume. For this system, both vibrational nonequilibrium effects and radiation conduction interactions are studied. The second system consists of fully developed laminar flow and heat transfer in a parallel plate duct under the boundary condition of a uniform surface heat flux. For this system, effects of gray surface emittance are studied. With the single exception of a circular geometry, the third system is considered identical to the second system. Here, the influence of nongray walls is also studied.

Tiwari, Surendra N.↗

Stellar Interferometer Technology Experiment (SITE)

The MIT Space Engineering Research Center and the Jet Propulsion Laboratory stand ready to advance science sensor technology for discrete-aperture astronomical instruments such as space-based optical interferometers. The objective of the Stellar Interferometer Technology Experiment (SITE) is to demonstrate system-level functionality of a space-based stellar interferometer through the use of enabling and enhancing Controlled-Structures Technologies (CST). SITE mounts to the Mission Peculiar Experiment Support System inside the Shuttle payload bay. Starlight, entering through two apertures, is steered to a combining plate where it is interferred. Interference requires 27 nanometer pathlength (phasing) and 0.29 archsecond wavefront-tilt (pointing) control. The resulting 15 milli-archsecond angular resolution exceeds that of current earth-orbiting telescopes while maintaining low cost by exploiting active optics and structural control technologies. With these technologies, unforeseen and time-varying disturbances can be rejected while relaxing reliance on ground alignment and calibration. SITE will reduce the risk and cost of advanced optical space systems by validating critical technologies in their operational environment. Moreover, these technologies are directly applicable to commercially driven applications such as precision matching, optical scanning, and vibration and noise control systems for the aerospace, medical, and automotive sectors. The SITE team consists of experienced university, government, and industry researchers, scientists, and engineers with extensive expertise in optical interferometry, nano-precision opto-mechanical control and spaceflight experimentation. The experience exists and the technology is mature. SITE will validate these technologies on a functioning interferometer science sensor in order to confirm definitely their readiness to be baselined for future science missions.

Crawley, Edward F.↗

Rotational relaxation contributions to infrared pressure broadening in ozone

The time-resolved IR double-resonance spectroscopy apparatus and procedures described by Millot et al. (1988) are used to measure the relaxation times of rotational levels in the v3 =1 state of O3. Findings reported include (1) total rotational cross sections about 20-70 percent larger than the Lennard-Jones collision cross section, consistent with an interaction dominated by dipole-dipole forces; (2) equal relaxation cross sections in the upper and lower vibrational states; (3) an estimated pressure-broadening cross section of 185 sq A, with less than 10 percent due to dephasing; (4) no strong Ka dependence of rotational relaxation rates at Ka = 4-8 in J of about 16; (5) a rate for J = 8 and Ka = 7 about 40 percent larger than the other values measured, in agreement with the pressure-broadening model of Gamache and Rothman (1985); and (6) a V-V energy-transfer rate between v3 = 1 and v1 = 1 of (2.5 + or - 0.5) x 10 to the 6th/torr sec.

Flannery, C.↗

Numerical simulation of unsteady flows generated by dissociating nitrogen diffusion

An explicit time accurate predictor-corrector scheme, similar to MacCormack's, has been used to simulate unsteady nonequilibrium laminar chemically-reacting diffusion-reaction generated flows. A zonal approach, along with nonstructured boundaries, allows computation of internal and external flow with the same computer code. Results for equilibrium flows generated by dissociating, vibrationally relaxing nitrogen in a rectangular chamber are presented. The unsteady flows were generated strictly by the chemical reactions and concentration gradients.

Marraffa, Lionel↗

High-pressure CO 2 dissociation with nanosecond pulsed discharges

Herein we investigate the conversion of CO 2 into CO and O 2 with nanosecond repetitively pulsed (NRP) discharges in a high-pressure batch reactor. Stable discharges are obtained at up to 12 bar. By-products are measured with gas chromatography. The energy efficiency is determined for a range of processing times, pulse energy, and fill pressures. It is only weakly sensitive to the plasma operating parameters, i.e the extent of CO 2 conversion is almost linearly-dependent on the specific energy invested. A conversion rate as high as 14% is achieved with an energy efficiency of 23%. For long processing times, saturation in the yield and a drop in efficiency are observed, due to the increasing role of three-body recombination reactions, as described by zero-dimensional detailed kinetic modeling. The modeling reveals the presence of three-stage kinetics between NRP pulses, controlled by electron-impact CO 2 dissociation, vibrational relaxation, and neutral elementary kinetics. Transport effects are shown to be important for CO 2 conversion at high pressures. For fill pressures beyond 10 bar, CO 2 may locally transit into supercritical states. The supercritical plasma kinetics may bypass atomic oxygen pathways and directly convert CO 2 into O 2 . This work provides a detailed analysis of plasma-based high-pressure CO 2 conversion, which is of great relevance to future large-scale sustainable carbon capture, utilization, and storage.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Muon motion in titanium hydride

Motional narrowing of the transverse-field muon spin rotation signal was observed in gamma-TiH(x) for x = 1.83, 1.97, and 1.99. An analysis of the data for TiH1.99 near room temperature indicates that the mechanism responsible for the motion of the muon out of the octahedral site is thermally activated diffusion with an attempt frequency comparable to the optical vibrations of the lattice. Monte Carlo calculations to simulate the effect of muon and proton motion upon the muon field-correlation time were used to interpret the motional narrowing in TiH1.97 near 500 K. The interpretation is dependent upon whether the Bloembergen, Purcell, and Pound (BPP) theory or an independent spin-pair relaxation model is used to obtain the vacancy jump rate from proton NMR T1 measurements. Use of BPP theory shows that the field-correction time can be obtained if the rate of motion of the muon with respect to the rate of the motion for the protons is decreased. An independent spin-pair relaxation model indicates that the field-correlation time can be obtained if the rate of motion for the nearest-neighbor protons is decreased.

Kempton, J. R.↗

Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe 2 with Femtosecond Core-Level Spectroscopy

In this study, we employ few-femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy to reveal simultaneously the intra- and interband carrier relaxation and the light-induced structural dynamics in nanoscale thin films of layered 2H-MoTe 2 semiconductor. By interrogating the valence electronic structure via localized Te 4 d (39-46 eV) and Mo 4 p (35-38 eV) core levels, the relaxation of the photoexcited hole distribution is directly observed in real time. We obtain hole thermalization and cooling times of 15 ± 5 fs and 380 ± 90 fs, respectively, and an electron-hole recombination time of 1.5 ± 0.1 ps. Furthermore, excitations of coherent out-of-plane A 1g (5.1 THz) and in-plane E 1g (3.7 THz) lattice vibrations are visualized through oscillations in the XUV absorption spectra. By comparison to Bethe-Salpeter equation simulations, the spectral changes are mapped to real-space excited-state displacements of the lattice along the dominant A 1g coordinate. By directly and simultaneously probing the excited carrier distribution dynamics and accompanying femtosecond lattice displacement in 2H-MoTe 2 within a single experiment, our work provides a benchmark for understanding the interplay between electronic and structural dynamics in photoexcited nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

The recently developed ab-initio multiple cloning (AIMC) approach based on the multicongurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. The AIMC method is a controlled approximation to non-adiabatic dynamics with a particular strength in the proper description of decoherence effects due to branching of vibrational wavepackets at a level crossing. In this work, we report a new implementation of the AIMC algorithm in the open source NWChem computational chemistry program. The framework combines linear-response time-dependent density functional theory with Ehrenfest mean-eld theory to determine the equations of motion for classical trajectories. The multi-dimensional wave function is decomposed into a superposition of Gaussian coherent states guided by Ehrenfest trajectories (i.e., MCE approach), which can clone with fully quantum mechanical amplitudes and phases. By using an efficient time-derivative based non-adiabatic coupling approach within the AIMC method, all observable are calculated on-the-y in the non-adiabatic molecular dynamics process. As a representative example, we apply our implementation to study the ultrafast photoinduced electronic and vibrational energy transfer in a pyridine molecule. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer are discussed. This new AIMC implementation provides a high-level non-adiabatic molecular dynamics framework for simulating photoexcited dynamics in complex molecular systems and experimentally relevant ultrafast spectroscopic probes, such as nonlinear coherent optical and X-ray signals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Infrared compatible rapid mixer to probe millisecond chemical kinetics

Fast microfluidic mixers are a valuable tool for studying solution-phase chemical reaction kinetics and molecular processes with spectroscopy. However, microfluidic mixers that are compatible with infrared vibrational spectroscopy have seen only limited development due to the poor infrared transparency of the current microfabrication material. We describe the design, fabrication, and characterization of CaF2-based continuous flow turbulent mixers, which are capable of measuring kinetics in the millisecond time window with infrared spectroscopy, when integrated into an infrared microscope. Kinetics measurements demonstrate the ability to resolve relaxation processes with 1 millisecond time resolution, and straightforward improvements are described that should result in sub-100 µs time-resolution.

Instruments & Instrumentation↗

Viscous Effects in the Elastodynamics of Thick Beams

A viscoelastic higher-order thick beam finite element formulation is extended to include elastodynamic deformations. The material constitutive law is a special differential form of the Maxwell solid. In the constitutive model, the elastic strains and the conjugate viscous strains are coupled through a system of first- order ordinary differential equations. The total time-dependent stress is the superposition of its elastic and viscous components. The elastodynamic equations of motion are derived from the virtual work principle. Computational examples are carried out for a thick orthotropic cantilevered beam. A quasi-static relaxation problem is employed as a validation test for the elastodynamic algorithm. The elastodynamic code is demonstrated by analyzing the damped vibrations of the beam which is deformed and then released to freely vibrate.

Johnson, A. R.↗

Thermochemical nonequilibrium and radiative interactions in supersonic hydrogen-air combustion

The two-dimensional, elliptic Navier-Stokes equations are used to investigate supersonic flows with nonequilibrium chemistry and thermodynamics, coupled with radiation, for hydrogen-air systems. The chemistry source term in the species equation is treated implicitly to alleviate the stiffness associated with fast reactions. The explicit, unsplit MacCormack finite-difference scheme is used to advance the governing equations in time, until convergence is achieved. The specific problem considered is the premixed, expanding flow in a supersonic nozzle. The reacting flow consists of seven species, one of which is the inert N2 molecule. The thermal state of the gas is modeled with one translational-rotational temperature and five vibrational temperatures. The harmonic oscillator model is used in the formulation for vibrational relaxation. The tangent slab approximation is used in the radiative flux formulation. A pseudo-gray model is used to represent the absorption-emission characteristics of the participating species. Results obtained for specific conditions indicate the presence of nonequilibrium in the expansion region. This reduces the radiative interactions and can have a significant influence on the flowfield.

Chandrasekhar, R.↗

Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy

Understanding the relaxation pathways of photoexcited molecules is essential to gain atomistic-level insight into photochemistry. Here, we performed a time-resolved study of ultrafast molecular symmetry breaking through geometric relaxation (Jahn-Teller distortion) on the methane cation. Attosecond transient absorption spectroscopy with soft x-rays at the carbon K-edge revealed that the distortion occurred within 10 ± 2 femtoseconds after few-femtosecond strong-field ionization of methane. The distortion activated coherent oscillations in the asymmetric scissoring vibrational mode of the symmetry-broken cation, which were detected in the x-ray signal. These oscillations were damped within 58 ± 13 femtoseconds because vibrational coherence was lost with the energy redistributing into lower-frequency vibrational modes. This study completely reconstructs the molecular relaxation dynamics of this prototypical example and opens avenues for exploring complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessment of two-temperature kinetic model for ionizing air

A two-temperature chemical-kinetic model for air is assessed by comparing theoretical results with existing experimental data obtained in shock-tubes, ballistic ranges, and flight experiments. In the model, named the TTv model, one temperature (T) is assumed to characterize the heavy-particle translational and molecular rotational energies, and another temperature (Tv) to characterize the molecular vibrational, electron translational, and electronic excitation energies. The theoretical results for nonequilibrium air flow in shock tubes are obtained using the computer code STRAP (Shock-Tube Radiation Program), and for flow along the stagnation streamline in the shock layer over spherical bodies using the newly developed code STRAP (Stagnation-Point Radiation Program). Substantial agreement is shown between the theoretical and experimental results for relaxation times and radiative heat fluxes. At very high temperatures the spectral calculations need further improvement. The present agreement provides strong evidence that the two-temperature model characterizes principal features of nonequilibrium air flow. New theoretical results using the model are presented for the radiative heat fluxes at the stagnation point of a 6-m-radius sphere, representing an aeroassisted orbital transfer vehicle, over a range of free-stream conditions. Assumptions, approximations, and limitations of the model are discussed.

Park, Chul↗