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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Measurements and kinetic modeling of O 2 vibrational kinetics in O 2 –Ar mixtures partially dissociated by a Ns pulse discharge

Vibrational kinetics of O 2 is studied during the O atom recombination in an O 2 –Ar mixture, partially dissociated by a burst of ns discharge pulses in a heated plasma flow reactor. The time-resolved temperature in the discharge afterglow is determined by Rayleigh scattering. Time-resolved O atom number density is measured by ps Two-Photon absorption Laser Induced Fluorescence, calibrated in xenon. Time-resolved vibrational level populations of molecular oxygen, O 2 (v= 8–20), are measured by ps Laser Induced Fluorescence (LIF), with the absolute calibration by NO LIF. Time-resolved ozone number density is monitored by broadband UV absorption. The results are compared with the predictions of a state-specific kinetic model. The experimental data indicate a rapid initial decay of O 2 (v) populations generated by electron impact in the discharge, due to the vibration-translation (V–T) relaxation by O atoms. This is followed by a slower population reduction, on the time scale much longer compared to that for V–T relaxation or vibration-vibration (V–V) exchange. Both O atoms and the O 2 (v) populations decay on the same time scale, indicating that chemical reactions initiated by the O atom recombination result in the generation of vibrationally excited O 2 molecules. These trends are reproduced by the kinetic model, which shows that the reaction of O atoms with ozone is the dominant pathway of O 2 (v) generation at the present conditions. The predicted relative O 2 (v) populations are close to the experimental results, but absolute number densities differ from the experimental data. This is likely due to uncertainties in the absolute calibration of LIF measurements and in the spectroscopic model used in the data reduction. The present work demonstrates the capability for the absolute, time-resolved measurements of vibrationally excited O 2 in recombining gas flows, to quantify the energy partition in the recombination reactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Pressure–Modulated Luminescence Enhancement and Quenching in a Hydrogen–Bonded Organic Framework

Light emission in the solid state is central for illumination, sensing, and imaging applications. Unlike luminescence in dilute solutions, where the excited states are unimolecular in nature, intermolecular interaction plays a significant role in the quantum yield of solid-state luminophores, manifested as competing aggregation-caused quenching (ACQ) and aggregation-induced enhancement (AIE). Both effects are extensively studied in various systems; however, it remains unclear how their competition depends on molecular conformation and intermolecular stacking. Here the direct observation of pressure-modulated AIE-ACQ competition in a crystalline hydrogen-bonded organic framework (HOF) is reported. Using in situ spectroscopies and computational modeling, the intramolecular vibration and intermolecular π–π stacking directly responsible for the non-radiative decay of the excited state are identified. The extent of these two contributions is modulated by hydrostatic pressure and guest molecules in the HOF pores. Furthermore, this work demonstrates a physically neat model system to understand and control solid-state luminescence, and a potential material platform for piezoluminescent sensing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Time simulation of flutter with large stiffness changes

Time simulation of flutter, involving large local structural changes, is formulated with a state-space model that is based on a relatively small number of generalized coordinates. Free-free vibration modes are first calculated for a nominal finite-element model with relatively large fictitious masses located at the area of structural changes. A low-frequency subset of these modes is then transformed into a set of structural modal coordinates with which the entire simulation is performed. These generalized coordinates and the associated oscillatory aerodynamic force coefficient matrices are used to construct an efficient time-domain, state-space model for a basic aeroelastic case. The time simulation can then be performed by simply changing the mass, stiffness, and damping coupling terms when structural changes occur. It is shown that the size of the aeroelastic model required for time simulation with large structural changes at a few apriori known locations is similar to that required for direct analysis of a single structural case. The method is applied to the simulation of an aeroelastic wind-tunnel model. The diverging oscillations are followed by the activation of a tip-ballast decoupling mechanism that stabilizes the system but may cause significant transient overshoots.

Karpel, Mordechay↗
NASA NTRS1992

Time simulation of flutter with large stiffness changes

Time simulation of flutter, involving large local structural changes, is formulated with a state-space model that is based on a relatively small number of generalized coordinates. Free-free vibration modes are first calculated for a nominal finite-element model with relatively large fictitious masses located at the area of structural changes. A low-frequency subset of these modes is then transformed into a set of structural modal coordinates with which the entire simulation is performed. These generalized coordinates and the associated oscillatory aerodynamic force coefficient matrices are used to construct an efficient time-domain, state-space model for basic aeroelastic case. The time simulation can then be performed by simply changing the mass, stiffness and damping coupling terms when structural changes occur. It is shown that the size of the aeroelastic model required for time simulation with large structural changes at a few a priori known locations is similar to that required for direct analysis of a single structural case. The method is applied to the simulation of an aeroelastic wind-tunnel model. The diverging oscillations are followed by the activation of a tip-ballast decoupling mechanism that stabilizes the system but may cause significant transient overshoots.

Karpel, M.↗
NASA NTRS2014

Vibration Isolation Design for the Micro-X Rocket Payload

Micro-X is a NASA-funded, sounding rocket-borne X-ray imaging spectrometer that will allow high precision measurements of velocity structure, ionization state and elemental composition of extended astrophysical systems. One of the biggest challenges in payload design is to maintain the temperature of the detectors during launch. There are several vibration damping stages to prevent energy transmission from the rocket skin to the detector stage, which causes heating during launch. Each stage should be more rigid than the outer stages to achieve vibrational isolation. We describe a major design effort to tune the resonance frequencies of these vibration isolation stages to reduce heating problems prior to the projected launch in the summer of 2014.

Transition-edge sensors↗
NASA NTRS1974

Temperature dependence of vibrational relaxation in the HF, DF, HF-CO2, and DF-CO2 systems

The laser excited fluorescence method has been employed to determine rate constants for V to V, R and V to R, T relaxation HF (nu = 1) and DF(nu = 1) by CO2 over the temperature range from 295 to 670 K. The self-deactivation rates for HF(nu = 1) and DF(nu = 1) by ground state molecules and the rate of V to V, R transfer from HF(nu = 1) and DF(nu = 1) to the CO2 (00/0/1) state exhibit a marked decrease with increasing temperature. The results provide additional evidence for the conversion of the large vibrational energy defects of the present systems into rotational motion of the hydrogen halide under the influence of a sizable attractive intermolecular potential well.

Lucht, R. A.↗
DOE OSTI2021

Physics-Infused AI/ML Based Digital-Twin Framework for Flow-Induced-Vibration Damage Prediction in a Nuclear Reactor Heat Exchanger

This report summarizes some of the ongoing work related to the development of an expert-elicitation-digital-twin framework for real time damage state prediction in heat exchanger components of a nuclear reactor. The framework is targeted towards predicting damage associated with coupled low cycle fatigue (associated with regular heat-up, cool-down and power operation transients) and high cycle fatigue (associated with flow induced vibration transients). The overall framework will be based on a NoSQL based database, physics-infused-geometry-dependent virtual-sensor data, different AI/ML techniques-based data-driven-predictive-model applications (Apps) and real-time plant sensor measurements available through few existing sensors. Towards this overall goal, this report updates some of the ongoing work, such as on implementation of a NoSQL Database (such as MongoDB), FE based heat transfer analysis of a heat exchanger (e.g. of a PWR steam generator) for generating geometry-dependent virtual sensor data and evaluation of various AI/ML models such as based on multivariate linear regression, ensembled decision-tree based Random-Forest and Gradient-Boosting regression and high-dimensional-kernel-function-transformation based Support-Vector-Machine regression models. The AI/ML models were evaluated for predicting multi-time-series thermal states at thousands of 3D point-clouds

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Ultrafast dynamics of CN radical reactions with chloroform solvent under vibrational strong coupling

Polariton chemistry may provide a new means to control molecular reactivity, permitting remote, reversible modification of reaction energetics, kinetics, and product yields. A considerable body of experimental and theoretical work has already demonstrated that strong coupling between a molecular vibrational mode and the confined electromagnetic field of an optical cavity can alter chemical reactivity without external illumination. However, the mechanisms underlying cavity-altered chemistry remain unclear in large part because the experimental systems examined previously are too complex for detailed analysis of their reaction dynamics. Here, we experimentally investigate photolysis-induced reactions of cyanide radicals with strongly-coupled chloroform (CHCl 3 ) solvent molecules and examine the intracavity rates of photofragment recombination, solvent complexation, and hydrogen abstraction. Here we use a microfluidic optical cavity fitted with dichroic mirrors to facilitate vibrational strong coupling (VSC) of the C–H stretching mode of CHCl 3 while simultaneously permitting optical access at visible wavelengths. Ultrafast transient absorption experiments performed with cavities tuned on- and off-resonance reveal that VSC of the CHCl 3 C–H stretching transition does not significantly modify any measured rate constants, including those associated with the hydrogen abstraction reaction. This work represents, to the best of our knowledge, the first experimental study of an elementary bimolecular reaction under VSC. We discuss how the conspicuous absence of cavity-altered effects in this system may provide insights into the mechanisms of modified ground state reactivity under VSC and help bridge the divide between experimental results and theoretical predictions in vibrational polariton chemistry.

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

Ligand Controls Excited Charge Carrier Dynamics in Metal-Rich CdSe Quantum Dots: Computational Insights

Small metal-rich semiconducting quantum dots (QDs) are promising for solid-state lighting and single-photon emission due to their highly tunable yet narrow emission line widths. Nonetheless, the anionic ligands commonly employed to passivate these QDs exert a substantial influence on the optoelectronic characteristics, primarily owing to strong electron–phonon interactions. In this work, we combine time-domain density functional theory and nonadiabatic molecular dynamics to investigate the excited charge carrier dynamics of Cd 28 Se 17 X 22 QDs (X = HCOO – , OH – , Cl – , and SH – ) at ambient conditions. These chemically distinct but regularly used molecular groups influence the dynamic surface-ligand interfacial interactions in Cd-rich QDs, drastically modifying their vibrational characteristics. The strong electron–phonon coupling leads to substantial transient variations at the band edge states. The strength of these interactions closely depends on the physicochemical characteristics of passivating ligands. Consequently, the ligands largely control the nonradiative recombination rates and emission characteristics in these QDs. Our simulations indicate that Cd 28 Se 17 (OH) 22 has the fastest nonradiative recombination rate due to the strongest electron–phonon interactions. Conversely, QDs passivated with thiolate or chloride exhibit considerably longer carrier lifetimes and suppressed nonradiative processes. The ligand-controlled electron–phonon interactions further give rise to the broadest and narrowest intrinsic optical line widths for OH and Cl-passivated single QDs, respectively. Finally, obtained computational insights lay the groundwork for designing appropriate passivating ligands on metal-rich QDs, making them suitable for a wide range of applications, from blue LEDs to quantum emitters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Coherent light control of a metastable hidden state

Metastable phases present a promising route to expand the functionality of complex materials. Of particular interest are light-induced metastable phases that are inaccessible under equilibrium conditions, as they often host new, emergent properties switchable on ultrafast timescales. However, the processes governing the trajectories to such hidden phases remain largely unexplored. Here, using time- and angle-resolved photoemission spectroscopy, we investigate the ultrafast dynamics of the formation of a hidden quantum state in the layered dichalcogenide 1T-TaS 2 upon photoexcitation. Our results reveal the nonthermal character of the transition governed by a collective charge-density-wave excitation. Using a double-pulse excitation of the structural mode, we show vibrational coherent control of the phase-transition efficiency. Our demonstration of exceptional control, switching speed, and stability of the hidden state are key for device applications at the nexus of electronics and photonics.

36 MATERIALS SCIENCE↗
NASA NTRS1991

A search for vibrationally excited H2O at 68 GHz

Water vapor may be one of the most abundant constituents of shocked molecular clouds. The nonequilibrium distribution of population among its rotational energy states requires the observation of a multiplicity of transitions to constrain its abundance and excitation state. Flux limits are presented for emission due to the (010) 4(14) - 3(21) rotational transition of ortho-H2O at 67.804 GHz in several nebular and stellar sources. Upper limits for a beam-averaged column density of H2O in its nu2 vibrational manifold are derived for Orion BN-KL. Constraints placed by these observations on an internal source of infrared radiation in the Orion shock are discussed.

Petuchowski, Sam J.↗
NASA NTRS1990

Vibrational frequencies for Be3 and Be4

The harmonic frequencies of Be3 and Be4, evaluated by multireference configuration-interaction (MRCI) and singles and doubles coupled-cluster (CCSD) methods, are reported, as are IR intensities evaluated by using the double harmonic approximation. A comparison of the results shows that the CCSD method augmented with a correction for connected triple excitations, CCSD(T), can be a viable alternative to MRCI for determining the ground-state properties of small Be clusters (other than the dimer). Results of normal mode analyses indicate that the anharmonic vibrational frequencies of Be3 and Be4 are reasonably consistent at the CCSD, CCSD(T), or MRCI levels of treatment.

Rendell, Alistair P.↗
DOE OSTI2020

Inelastic equation of state for solids

In this study, a complete inelastic equation of state (IEOS) for solids is developed based on a superposition of thermodynamic energy potentials. The IEOS allows for a tensorial stress state by including an isochoric hyperelastic Helmholtz potential in addition to the zero-kelvin isotherm and lattice vibration energy contributions. Inelasticity is introduced through the nonlinear equations of finite strain plasticity which utilize the temperature dependent Johnson–Cook yield model. Material failure is incorporated into the model by a coupling of the damage history variable to the energy potentials. The numerical evaluation of the IEOS requires a nonlinear solution of stress, temperature and history variables associated with elastic trial states for stress and temperature. The model is implemented into the ALEGRA shock and multi-physics code and the applications presented include single element deformation paths, the Taylor anvil problem and an energetically driven thermo-mechanical problem.

42 ENGINEERING↗
NASA NTRS1994

Universal signal conditioning amplifier

Engineers at NASA's Kennedy Space Center have designed a signal conditioning amplifier which automatically matches itself to almost any kind of transducer. The product, called Universal Signal Conditioning Amplifier (USCA), uses state-of-the-art technologies to deliver high accuracy measurements. USCA's features which can be either programmable or automated include: voltage, current, or pulsed excitation, unlimited resolution gain, digital filtering and both analog and digital output. USCA will be used at Kennedy Space Center's launch pads for environmental measurements such as vibrations, strains, temperatures and overpressures. USCA is presently being commercialized through a co-funded agreement between NASA, the State of Florida, and Loral Test and Information Systems, Inc.

Larson, William E.↗
DOE OSTI2021

Complete Equations of State for Cyclotetramethylene Tetranitramine

Complete equations of state for the volumetric deformation of the β-polymorph of cyclotetramethylene tetranitramine (β-HMX) have been derived from its Helmholtz free energy. Dispersion-corrected density functional theory calculations were used to compute the dependence of the frequencies of the vibrational normal modes on specific volume. Here, the normal mode frequencies were used directly to generate both a tabular equation of state and an approximate model where the sum over normal mode frequencies is replaced by a set of five Debye models.

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

Demonstrating the impact of ro-vibrationally excited H 2 on divertor detachment via population modelling

EDGE2D-EIRENE profiles characteristic for low recycling, high recycling and detached plasmas are postprocessed applying a vibrationally resolved collisional radiative (CR) model based on the Yacora solver to predict excited state densities and thus the molecular Lyman-, Werner- and Fulcher band emission intensities. These emission intensities are compared to predictions from the AMJUEL database standardly used in EIRENE. Lower Fulcher band and higher Lyman- and Werner band emission is predicted by the Yacora model in comparison to AMJUEL suggesting that inconsistent results from model based evaluation of measured spectra are expected depending on which model and molecular emission band is considered. The implications on detachment rate predictions are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Time-resolved x-ray absorption spectroscopy probe in ultrafast surface chemistry

To celebrate the scientific achievement of Jo Stöhr, I present here a personal account of the use of x-ray absorption spectroscopy to probe dynamics on surfaces using x-ray lasers. In particular, I will review the investigation of ultrafast processes in adsorbates on surfaces using an optical pump and an x-ray absorption spectroscopy probe. Here, it is shown that it is possible to gain insight into the effects of electronic excitations in metals on adsorbates as well as laser-induced vibrational motions. Furthermore, the ultrafast optical pump allows the detection of the CO precursor state in the desorption channel, species close to the transition state in CO oxidation, and the transient HCO intermediate during CO hydrogenation on Ru(0001).

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

Wave packet dynamics and control in excited states of molecular nitrogen

Wave packet interferometry with vacuum ultraviolet light has been used to probe a complex region of the electronic spectrum of molecular nitrogen, N 2 . Wave packets of Rydberg and valence states were excited by using double pulses of vacuum ultraviolet (VUV), free-electron-laser (FEL) light. These wave packets were composed of contributions from multiple electronic states with a moderate principal quantum number (n ~ 4-9) and a range of vibrational and rotational quantum numbers. The phase relationship of the two FEL pulses varied in time, but as demonstrated previously, a shot-by-shot analysis allows the spectra to be sorted according to the phase between the two pulses. The wave packets were probed by angle-resolved photoionization using an infrared pulse with a variable delay after the pair of excitation pulses. The photoelectron branching fractions and angular distributions display oscillations that depend on both the time delays and the relative phases of the VUV pulses. The combination of frequency, time delay, and phase selection provides significant control over the ionization process and ultimately improves the ability to analyze and assign complex molecular spectra.

74 ATOMIC AND MOLECULAR PHYSICS↗