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NASA NTRS1998

Molecular Processes in Comets

The research focused on molecular hydrogen and its response to ultraviolet radiation, photoelectron impact excitation and X-ray radiation and on the interpretation of the ultraviolet spectra of the Jupiter dayglow and auroras. A systematic effort was made to obtain reliable rate coefficients for rovibrational energy transfer of H2, particularly in collisions with hydrogen atoms. We carried out elaborate quantum-mechanical calculations of the scattering of H and H2 on what had been characterized as a reliable potential energy surface of the H3 molecular system. These calculations took into account reactive channels and rate coefficients for ortho-para transitions were obtained. Quantal calculations are too complex to be applied to all the possible rovibrational transitions and we turned to a semi-classical method. With it we calculated rate coefficients for transitions, reactive and non-reactive, for all the rovibrational levels. We carried out the calculations for three of the available H3 potential energy surfaces. We discovered an unexpected sensitivity of the rate coefficients for the non-reactive channels to the potential energy surface. This discovery stimulated more thorough investigations of the potential energy surface elsewhere and to the construction of a new surface. We have used it in further semi-classical calculations in work that will shortly be 2 completed and which, together with new quantum-mechanical calculations should comprise a set of reliable rate coefficients that can be used in discussions of H2 on the Jovian planets. We carried out a detailed study of the Jovian ultraviolet dayglow. There has been a long-running argument about the dayglow on Jupiter. There are two sources of excitation: fluorescence and photoelectron impact excitation. It had been argued that a third source "the electron glow" was needed to bring theory and observation into agreement. We believe we have shown conclusively that the third source is unnecessary. We have achieved a close quantitative agreement between the predicted spectrum arising from fluorescence and photoelectrons and the measured spectrum. We also demonstrated a method by which the presence of HD could be established observationary. Similar calculations were carried out of the ultraviolet spectra of the Jovian auroras. We again found close agreement. Indeed, the agreement was so detailed we were able to derive the temperature of the atmosphere. We found, contrary to the standard model of the time, a high temperature between 400 K and 600 K and established the presence of a significant temperature gradient. A large temperature gradient was indeed found by direct sampling with the Jupiter probe.

Dalgarno, A.↗

DOE OSTI2016

Observation of the spectrally invariant properties of clouds in cloudy-to-clear transition zones during the MAGIC field campaign

We use the spectrally invariant method to study the variability of cloud optical thickness τ and droplet effective radius reff in transition zones (between the cloudy and clear sky columns) observed from Solar Spectral Flux Radiometer (SSFR) and Shortwave Array Spectroradiometer-Zenith (SASZe) during the Marine ARM GPCI Investigation of Clouds (MAGIC) field campaign. The measurements from the SSFR and the SASZe are different, however inter-instrument differences of self-normalized measurements (divided by their own spectra at a fixed time) are small. The spectrally invariant method approximates the spectra in the cloud transition zone as a linear combination of definitely clear and cloudy spectra, where the coefficients, slope and intercept, character-ize the spectrally invariant properties of the transition zone. Simulation results from the SBDART (Santa Barbara DISORT Atmospheric Radiative Transfer) model demonstrate that (1) the slope of the visible band is positively correlated with the cloud optical thickness τ while the intercept of the near-infrared band has high negative cor-relation with the cloud drop effective radius reff even without the exact knowledge of τ; (2) the above relations hold for all Solar Zenith Angle (SZA) and for cloud-contaminated skies. In observations using redundant measure-ments from SSFR and SASZe, we find that during cloudy-to-clear transitions, (a) the slopes of the visible band de-crease, and (b) the intercepts of the near-infrared band remain almost constant near cloud edges. The findings in simulations and observations suggest that, while the optical thickness decreases during the cloudy-to-clear transition, the cloud drop effective radius does not change when cloud edges are approached. These results sup-port the hypothesis that inhomogeneous mixing dominates near cloud edges in the studied cases.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1993

Numerical investigation of complex, transitional, and chemically reacting flows

This document is divided into two parts. Part A, on turbulent transport of chemical species in compressible reacting flows, includes the following topics: mixing of chemical species in reacting flows; chemically reacting turbulent flows; turbulent mixing of chemical species in reacting flows, which includes large eddy mixing, turbulent mixing, and molecular mixing; multiple time scale turbulence equations; species conservation equations for reacting flows; and a finite volume numerical method. Part B, on unsteady transitional flows over forced oscillatory surfaces, discusses unsteady transitional flow equations with moving boundaries and the application of the finite volume numerical solution method.

Kim, S.-W.↗

NASA NTRS2024

A Summary of the 2023 Joint High-Speed Boundary Layer Transition Workshop

A joint workshop between the Air Force Office of Scientific Research, the Office of Naval Research, and the NASA Hypersonic Technology Project was held in June 2023 on the topic of high-speed boundary-layer transition. The purpose of this workshop was to gather subject matter experts in the areas of supersonic and hypersonic boundary-layer transition in the areas of geometries of interest, computational methods, facilities and diagnostics, flight experiments, flow control, and new approaches and to discuss the current state of the art in the field. As gaps and accomplishments were identified, roadmaps were also created to guide future investments in these areas. The top recommendations are (1) to define relevant common geometries of interest that can be worked by multiple research groups; (2) improve modeling of high-enthalpy flows involving chemistry and ablation, studies of receptivity of freestream disturbances and atmospheric particulates into the boundary layer, surface feature characterization and modeling of changes to geometry; (3) design and determine viable flow control methods; and (4) move towards incorporating boundary layer transition prediction into a standard practice for design of high-speed vehicles. To execute this last recommendation successfully, investments beyond fundamental (basic and early applied) research are needed.

boundary layer transition↗

DOE OSTI2015

Study of spin-ordering and spin-reorientation transitions in hexagonal manganites through Raman spectroscopy

Spin-wave (magnon) scattering, when clearly observed by Raman spectroscopy, can be simple and powerful for studying magnetic phase transitions. In this paper, we present how to observe magnon scattering clearly by Raman spectroscopy, then apply the Raman method to study spin-ordering and spin-reorientation transitions of hexagonal manganite single crystal and thin films and compare directly with the results of magnetization measurements. Our results show that by choosing strong resonance condition and appropriate polarization configuration, magnon scattering can be clearly observed and the temperature dependence of magnon scattering can be simple and powerful quantity for investigating spin-ordering as well as spin-reorientation transitions. Especially, the Raman method would be very helpful for investigating the weak spin-reorientation transitions by selectively probing the magnons in the Mn 3+ sublattices, while leaving out the strong effects of paramagnetic moments of the rare earth ions.

Science & Technology - Other Topics↗

DOE OSTI2019

Locally self-consistent embedding approach for disordered electronic systems

We introduce an embedding scheme for the locally self-consistent method to study disordered electron systems. We test this approach in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used to efficiently compute the local Green's function of a supercell embedded into a local typical medium. We find a quick convergence as the size of the local interaction zone which reduces the computational costs as expected. This method captures the Anderson localization transition and accurately predicts the critical disorder strength. The current work opens the path towards the development of a typical medium embedding scheme for the O(N) multiple scattering methods.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerization

Multireference correlation in diradical molecules can be captured by a single-reference 2-electron reduced-density-matrix (2-RDM) calculation with only single and double excitations in the 2-RDM parametrization. The 2-RDM parametrization is determined by N-representability conditions that are non-perturbative in their treatment of the electron correlation. Conventional single-reference wave function methods cannot describe the entanglement within diradical molecules without employing triple- and potentially even higher-order excitations of the mean-field determinant. In the isomerization of bicyclobutane to gauche-1,3-butadiene the parametric 2-RDM (p2-RDM) method predicts that the diradical disrotatory transition state is 58.9 kcal/mol above bicyclobutane. This barrier is in agreement with previous multireference calculations as well as recent Monte Carlo and higher-order coupled cluster calculations. The p2-RDM method predicts the Nth natural-orbital occupation number of the transition state to be 0.635, revealing its diradical character. The optimized geometry from the p2-RDM method differs in important details from the complete-active-space self-consistent-field geometry used in many previous studies including the Monte Carlo calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Investigation of the collision line broadening problem as applicable to the NASA Optical Plume Anomaly Detection (OPAD) system, phase 1

As a final report for phase 1 of the project, the researchers are submitting to the Tennessee Tech Office of Research the following two papers (reprinted in this report): 'Collision Line Broadening Effects on Spectrometric Data from the Optical Plume Anomaly System (OPAD),' presented at the 30th AIAA/ASME/SAE/ASEE Joint Propulsion Conference, 27-29 June 1994, and 'Calculation of Collision Cross Sections for Atomic Line Broadening in the Plume of the Space Shuttle Main Engine (SSME),' presented at the IEEE Southeastcon '95, 26-29 March 1995. These papers fully state the problem and the progress made up to the end of NASA Fiscal Year 1994. The NASA OPAD system was devised to predict concentrations of anomalous species in the plume of the Space Shuttle Main Engine (SSME) through analysis of spectrometric data. The self absorption of the radiation of these plume anomalies is highly dependent on the line shape of the atomic transition of interest. The Collision Line Broadening paper discusses the methods used to predict line shapes of atomic transitions in the environment of a rocket plume. The Voigt profile is used as the line shape factor since both Doppler and collisional line broadening are significant. Methods used to determine the collisional cross sections are discussed and the results are given and compared with experimental data. These collisional cross sections are then incorporated into the current self absorbing radiative model and the predicted spectrum is compared to actual spectral data collected from the Stennis Space Center Diagnostic Test Facility rocket engine. The second paper included in this report investigates an analytical method for determining the cross sections for collision line broadening by molecular perturbers, using effective central force interaction potentials. These cross sections are determined for several atomic species with H2, one of the principal constituents of the SSME plume environment, and compared with experimental data.

Dean, Timothy C.↗

DOE OSTI2020

Predictions of the glass transition temperature and viscosity of organic aerosols from volatility distributions

Abstract. Volatility and viscosity are important properties of organic aerosols (OA), affecting aerosol processes such as formation, evolution, and partitioning of OA. Volatility distributions of ambient OA particles have often been measured, while viscosity measurements are scarce. We have previously developed a method to estimate the glass transition temperature (Tg) of an organic compound containing carbon, hydrogen, and oxygen. Based on analysis of over 2400 organic compounds including oxygenated organic compounds, as well as nitrogen- and sulfur-containing organic compounds, we extend this method to include nitrogen- and sulfur-containing compounds based on elemental composition. In addition, parameterizations are developed to predict Tg as a function of volatility and the atomic oxygen-to-carbon ratio based on a negative correlation between Tg and volatility. This prediction method of Tg is applied to ambient observations of volatility distributions at 11 field sites. The predicted Tg values of OA under dry conditions vary mainly from 290 to 339 K and the predicted viscosities are consistent with the results of ambient particle-phase-state measurements in the southeastern US and the Amazonian rain forest. Reducing the uncertainties in measured volatility distributions would improve predictions of viscosity, especially at low relative humidity. We also predict the Tg of OA components identified via positive matrix factorization of aerosol mass spectrometer (AMS) data. The predicted viscosity of oxidized OA is consistent with previously reported viscosity of secondary organic aerosols (SOA) derived from α-pinene, toluene, isoprene epoxydiol (IEPOX), and diesel fuel. Comparison of the predicted viscosity based on the observed volatility distributions with the viscosity simulated by a chemical transport model implies that missing low volatility compounds in a global model can lead to underestimation of OA viscosity at some sites. The relation between volatility and viscosity can be applied in the molecular corridor or volatility basis set approaches to improve OA simulations in chemical transport models by consideration of effects of particle viscosity in OA formation and evolution.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Analytical ab initio hessian from a deep learning potential for transition state optimization

Identifying transition states—saddle points on the potential energy surface connecting reactant and product minima—is central to predicting kinetic barriers and understanding chemical reaction mechanisms. In this work, we train a fully differentiable equivariant neural network potential, NewtonNet, on thousands of organic reactions and derive the analytical Hessians. By reducing the computational cost by several orders of magnitude relative to the density functional theory (DFT) ab initio source, we can afford to use the learned Hessians at every step for the saddle point optimizations. We show that the full machine learned (ML) Hessian robustly finds the transition states of 240 unseen organic reactions, even when the quality of the initial guess structures are degraded, while reducing the number of optimization steps to convergence by 2–3× compared to the quasi-Newton DFT and ML methods. All data generation, NewtonNet model, and ML transition state finding methods are available in an automated workflow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Phase transition kinetics revealed by in situ x-ray diffraction in laser-heated dynamic diamond anvil cells

We report successful coupling of dynamic loading in a diamond anvil cell and stable laser heating, which enables compression rates up to 500 GPa/s along high-temperature isotherms. Dynamic loading in a diamond-anvil cell allows exploration of a wider range of pathways in the pressure-temperature space compared to conventional dynamic compression techniques. By x-ray diffraction, we are able to characterize and monitor the structural transitions with the appropriate time resolution i.e., millisecond timescales. Using this method, we investigate the γ − ε phase transition of iron under dynamic compression, reaching compression rates of hundreds of GPa/s and temperatures of 2000 K. Our results demonstrate a distinct response of the γ − ε and α − ε transitions to the high compression rates achieved, possibly due to the different transition mechanisms. These findings open up new avenues to study tailored dynamic compression pathways in the pressure-temperature space and highlight the potential of this platform to capture kinetic effects (over ms time scales) in a diamond anvil cell. Published by the American Physical Society 2024

Ricks, Matthew (ORCID:000000015315612X)↗

DOE OSTI2013

Impact of high energy ball milling on the nanostructure of magnetite–graphite and magnetite–graphite–molybdenum disulphide blends

Different, partly complementary and partly redundant characterization methods were applied to study the transition of magnetite, graphite and MoS{sub 2} powders to mechanically alloyed nanostructures. The applied methods were: Transmission electron microscopy (TEM), Mössbauer spectroscopy (MS), Raman spectroscopy (RS), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). The main objective was to prepare a model material providing the essential features of a typical tribofilm forming during automotive braking, and to assess the impact of different constituents on sliding behaviour and friction level. Irrespective of the initial grain size, the raw materials were transferred to a nanocrystalline structure and mixed on a nanoscopic scale during high energy ball milling. Whereas magnetite remained almost unchanged, graphite and molybdenum disulphide were transformed to a nanocrystalline and highly disordered structure. The observed increase of the coefficient of friction was attributed to a loss of lubricity of the latter ingredient due to this transformation and subsequent oxidation. - Highlights: • Characterization of microstructural changes induced by high energy ball milling • Assessment of the potential of different characterization methods • Impact of mechanical alloying on tribological performance revealed by tests • Preparation of an artificial third body resembling the one formed during braking.

36 MATERIALS SCIENCE↗

NASA NTRS1989

The art and science of flow control

The ability to actively or passively manipulate a flow field to effect a desired change is of immense technological importance. In this article, methods of control to achieve transition delay, separation postponement, lift enhancement, drag reduction, turbulence augmentation, or noise suppression are considered. Emphasis is placed on external boundary-layer flows although applicability of some of the methods reviewed for internal flows will be mentioned. Attempts will be made to present a unified view of the different methods of control to achieve a variety of end results. Performance penalties associated with a particular method such as cost, complexity, or trade-off will be elaborated.

Gad-El-hak, Mohamed↗

DOE OSTI2018

Second spectrum of Chromium (Cr II), Part II: Radiative lifetimes and oscillator strengths of transitions depopulating low lying 3d{sup 4}4p levels

Radiative lifetime and oscillator strength values were computed by means of a pseudo-relativistic Hartree–Fock model including core-polarization and compared successfully with experimental data given in the literature for respectively numerous low-lying Cr II 3d{sup 4}4p levels, up to 54784 cm{sup −1}, and transitions depopulating these levels. Then transition probability and branching fraction data were also deduced in the wavelength range 1825–94400 Å. Furthermore the extracted radial integral values, obtained with the help of the oscillator strength parameterization method, are given for involved transitions in this work, i.e. 3d{sup 4}4s–3d{sup 4}4p, 3d{sup 5}–3d{sup 4}4p and 3d{sup 4}4p–3d{sup 4}4d. We confirm our observed previous general trends, noting once again a decreasing of transition radial integral values with filling nd shells of the same principal quantum numbers for nd{sup k}(n+1)s → nd{sup k}(n+1)p transitions.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1980

On the barrier to crystal nucleation in lunar glasses

The paper describes an analytical method for calculating in detail the size distributions of small crystallites and nuclei in supercooled liquids as they are being quenched to form a glass and subsequently reheated above the glass transition to produce crystallization. This method is applied to experiments performed using differential thermal analysis (DTA) to estimate the barriers to crystal nucleation and the cooling rates required to form glasses or bodies with various degrees of crystallinity. DTA data and derived nucleation barriers are reported for anorthite and for the following lunar compositions: 15498, 15418, matrix and intrusion compositions of breccia 15286, Apollo 15 green glass, Luna 24 highland basalt, and 65016.

Yinnon, H.↗

DOE OSTI2018

Kinetics of the Strongly Correlated CH 3 O + O 2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry

Kinetics measurements on radical–radical reactions are often unavailable experimentally, and obtaining quantitative rate constants for such reactions by theoretical methods is challenging because the transition states and the reactants are often strongly correlated. Treating strongly correlated systems by coupled cluster theory limited to single, double, and triple connected excitations is often inadequate. We therefore use a new method, called GMM(P), for extrapolation to the complete configuration interaction limit to go beyond triple excitations and in particular to approximate the CCSDTQ(P)/CBS limit. Here, we present this method and use it to investigate the CH 3 O + O 2 reaction. The contribution of connected quadruple excitations to the barrier height energy is found to be -3.13 kcal/mol, and adding a quasiperturbative calculation of the effect of connected pentuple excitations brings the post-connected-triples contributions to -3.44 kcal/mol, which corresponds to Boltzmann factors that increase calculated rate constants by factors of 1.0 × 10 3 , 3.3 × 10 2 , and 18 at 250, 298, and 600 K, respectively. We present rate constants for temperatures from 250 to 2000 K, and we find that the Arrhenius activation energy increases from 0.58 to 9.68 kcal/mol over this range. We also find reasonably good accuracy for the barrier height with the MN15-L exchange–correlation functional, and we calculate rate constants by a combination of GMM(P) and MN15-L electronic structure calculations and conventional and variational transition state theory, in particular canonical variational theory with small-curvature tunneling. The present findings have broad implications for obtaining quantitative rate constants for complex reaction systems in atmospheric and combustion chemistry.

Chemistry↗

DOE OSTI2016

Optical control of multi-stage thin film solar cell production

Embodiments include methods of depositing and controlling the deposition of a film in multiple stages. The disclosed deposition and deposition control methods include the optical monitoring of a deposition matrix to determine a time when at least one transition point occurs. In certain embodiments, the transition point or transition points are a stoichiometry point. Methods may also include controlling the length of time in which material is deposited during a deposition stage or controlling the amount of the first, second or subsequent materials deposited during any deposition stage in response to a determination of the time when a selected transition point occurs.

14 SOLAR ENERGY↗

NASA NTRS1992

Three-dimensional compressible stability-transition calculations using the spatial theory

The e(exp n)-method is employed with the spatial amplification theory to compute the onset of transition on a swept wing tested in transonic cryogenic flow conditions. Two separate eigenvalue formulations are used. One uses the saddle-point method and the other assumes that the amplification vector is normal to the leading edge. Comparisons of calculated results with experimental data show that both formulations give similar results and indicate that the wall temperature has a rather strong effect on the value of the n factor.

Niethammer, R.↗