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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Fiducial marker-based correction for involuntary motion in weight-bearing C-arm CT scanning of knees. II. Experiment

Purpose: A C-arm CT system has been shown to be capable of scanning a single cadaver leg under loaded conditions by virtue of its highly flexible acquisition trajectories. In Part I of this study, using the 4D XCAT-based numerical simulation, the authors predicted that the involuntary motion in the lower body of subjects in weight-bearing positions would seriously degrade image quality and the authors suggested three motion compensation methods by which the reconstructions could be corrected to provide diagnostic image quality. Here, the authors demonstrate that a flat-panel angiography system is appropriate for scanning both legs of subjectsin vivo under weight-bearing conditions and further evaluate the three motion-correction algorithms using in vivo data. Methods: The geometry of a C-arm CT system for a horizontal scan trajectory was calibrated using the PDS-2 phantom. The authors acquired images of two healthy volunteers while lying supine on a table, standing, and squatting at several knee flexion angles. In order to identify the involuntary motion of the lower body, nine 1-mm-diameter tantalum fiducial markers were attached around the knee. The static mean marker position in 3D, a reference for motion compensation, was estimated by back-projecting detected markers in multiple projections using calibrated projection matrices and identifying the intersection points in 3D of the back-projected rays. Motion was corrected using three different methods (described in detail previously): (1) 2D projection shifting, (2) 2D deformable projection warping, and (3) 3D rigid body warping. For quantitative image quality analysis, SSIM indices for the three methods were compared using the supine data as a ground truth. Results: A 2D Euclidean distance-based metric of subjects’ motion ranged from 0.85 mm (±0.49 mm) to 3.82 mm (±2.91 mm) (corresponding to 2.76 to 12.41 pixels) resulting in severe motion artifacts in 3D reconstructions. Shifting in 2D, 2D warping, and 3D warping improved the SSIM in the central slice by 20.22%, 16.83%, and 25.77% in the data with the largest motion among the five datasets (SCAN5); improvement in off-center slices was 18.94%, 29.14%, and 36.08%, respectively. Conclusions: The authors showed that C-arm CT control can be implemented for nonstandard horizontal trajectories which enabled us to scan and successfully reconstruct both legs of volunteers in weight-bearing positions. As predicted using theoretical models, the proposed motion correction methods improved image quality by reducing motion artifacts in reconstructions; 3D warping performed better than the 2D methods, especially in off-center slices.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1973

Solar wind data from the MIT plasma experiments on Pioneer 6 and Pioneer 7

Hourly averages are presented of solar wind proton parameters obtained from experiments on the Pioneer 6 and Pioneer 7 spacecraft during the period December 16, 1965 to August 1971. The number of data points available on a given day depends upon the spacecraft-earth distance, the telemetry bit rate, and the ground tracking time allotted to each spacecraft. Thus, the data obtained earlier in the life of each spacecraft are more complete. The solar wind parameters are given in the form of plots and listings. Trajectory information is also given along with a detailed description of the analysis procedures used to extract plasma parameters from the measured data.

Lazarus, A. J.↗
DOE OSTI2020

A Dynamic Trajectory Fit to Multisensor Fireball Observations

Meteorites with known orbital origins are key to our understanding of solar system formation and the source of life on Earth. Fireball networks have been developed globally in a unified effort to record and ultimately retrieve these cosmic samples. However, the accuracy of the determined orbit and the likelihood of meteorite recovery depend directly on the accuracy of the chosen meteoroid triangulation method. There are three leading techniques for meteoroid triangulation discussed in the literature: the method of planes, the straight-line least-squares method, and the multiparameter fit method. Here we describe an alternative method to meteoroid triangulation, called the dynamic trajectory fit. This approach uses the meteoroid’s 3D dynamic equations of motion to fit a realistic trajectory directly to multisensor line-of-sight observations. This method has the ability to resolve fragmentation events, fit systematic observatory timing offsets, and determine mass estimates of the meteoroid along its observable trajectory. Through a comprehensive Monte Carlo analysis of over 100,000 trajectory simulations, we find this new method to more accurately estimate meteoroid trajectories of slow entry events (<25 km s{sup −1}) and events observed from low convergence angles (<10°) compared to existing meteoroid triangulation techniques. Additionally, we triangulate an observed fireball event with visible fragmentation using the various triangulation methods to show that the proposed dynamic trajectory fit implementing fragmentation to best match the captured multisensor line-of-sight data.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

Investigation of vortex breakdown on a delta wing using Euler and Navier-Stokes equations

A numerical investigation of leading-edge vortex breakdown on a delta wing at high angles of attack is presented. The analysis has been restricted to low speed flows on a flat plate wing with sharp leading edges. Both Euler and Navier-Stokes (assuming fully laminar and fully turbulent flows) equations have been used in this study and the results are compared against experimental data. Predictions of vortex breakdown progression with angle of attack with both Euler and Navier-Stokes equations are shown to be consistent with the experimental data. However, the Navier-Stokes predictions show significant improvements in breakdown location at angles of attack where the vortex breakdown approaches the wing apex. The location of the primary vortex and the level of vorticity in the pre-breakdown regions in these flowfield solutions are affected very little by the viscous effects, even though the Navier-Stokes solutions exhibit viscous phenomena such as secondary and tertiary vortices which are not present in the Euler solutions. In the post-breakdown regions, however, the levels of vorticity in the primary vortex have increased differences between the Euler and Navier-Stokes solutions at comparable locations. Navier-Stokes indicates the presence of a secondary vortex even after the primary vortex is burst. The predicted trajectories of the primary vortex are in very good agreement with the test data, the laminar solutions providing the overall best comparison. The Euler shows a small displacement of the primary vortex, relative to experiment, due to the lack of secondary vortices. The turbulent Navier-Stokes, in general, fall between the Euler and laminar solutions. These findings are based on solutions from meshes that are not usually considered fine enough for resolving vortical flows. To further understand the vortex breakdown phenomenon and the fine details of the vortical flow structure, further calculations with the finer meshes and improved turbulence models are necessary.

S. Agrawal↗
NASA NTRS1977

A model for simulating random atmospheres as a function of latitude, season, and time

An empirical stochastic computer model was developed with the capability of generating random thermodynamic profiles of the atmosphere below an altitude of 99 km which are characteristic of any given season, latitude, and time of day. Samples of temperature, density, and pressure profiles generated by the model are statistically similar to measured profiles in a data base of over 6000 rocket and high-altitude atmospheric soundings; that is, means and standard deviations of modeled profiles and their vertical gradients are in close agreement with data. Model-generated samples can be used for Monte Carlo simulations of aircraft or spacecraft trajectories to predict or account for the effects on a vehicle's performance of atmospheric variability. Other potential uses for the model are in simulating pollutant dispersion patterns, variations in sound propagation, and other phenomena which are dependent on atmospheric properties, and in developing data-reduction software for satellite monitoring systems.

Campbell, J. W.↗
NASA NTRS1993

Interpretation of NO(x)/NO(y) observations from AASE-2 using a model of chemistry along trajectories

In situ measurements of NO and NO(y) are used to derive the ratio NO(x)/NO(y) along the flight track of the NASA ER-2 aircraft. Data are presented for two flights at midlatitudes in October 1991 during the Airborne Arctic Stratospheric Expedition-2 (AASE-2). Aerosol particle surface area was concurrently measured. The observations are compared with a photochemical model integrated along back trajectories from the aircraft flight track. Comparison of observations with the model run along trajectories and at a fixed position clearly and quantitatively demonstrates the importance of an air parcel's dynamic history in interpretation of local chemical observations. Comparison of the data with model runs under different assumptions regarding heterogeneous chemistry further reinforces the case for occurrence of the reaction of N2O5 + H2O on sulfate aerosol surfaces in the atmosphere. Finally, comparisons for which relative changes in the model and the data are not consistent caution that our ability to resolve all the observations is not yet complete.

Kawa, S. R.↗
NASA NTRS2017

JUNO navigation for Jupiter orbit insertion

Juno arrived at Jupiter on 05 July 2016 UTC, achieving orbit with the execution of the Jupiter Orbit Insertion (JOI) maneuver. Thanks to a dynamically wellbehaved spacecraft, the delivery of Juno to JOI was done largely with only a maneuver to setup and Earth gravity assist (EGA), an EGA, an EGA clean-up maneuver, and a JOI targeting maneuver. During the last several weeks of the approach to JOI, the dominant uncertainties in the predicted trajectory were from the Jupiter barycenter ephemeris. In this paper, we discuss the maneuver and orbit determination (OD) strategy for successfully arriving at JOI, the the challenges of calculating a correction to the Jupiter barycenter ephemeris using only radiometric data types, and how the ephemeris estimates during approach to JOI compare to a post-JOI trajectory reconstruction.

Takahashi, Yu↗
NASA NTRS1978

Wind Field and Trajectory Models for Tornado-Propelled Objects

A mathematical model to predict the trajectory of tornado born objects postulated to be in the vicinity of nuclear power plants is developed. An improved tornado wind field model satisfied the no slip ground boundary condition of fluid mechanics and includes the functional dependence of eddy viscosity with altitude. Subscale wind tunnel data are obtained for all of the missiles currently specified for nuclear plant design. Confirmatory full-scale data are obtained for a 12 inch pipe and automobile. The original six degree of freedom trajectory model is modified to include the improved wind field and increased capability as to body shapes and inertial characteristics that can be handled. The improved trajectory model is used to calculate maximum credible speeds, which for all of the heavy missiles are considerably less than those currently specified for design. Equivalent coefficients for use in three degree of freedom models are developed and the sensitivity of range and speed to various trajectory parameters for the 12 inch diameter pipe are examined.

Redmann, G. H.↗
DOE OSTI2014

MO-G-17A-02: Computer Simulation Studies for On-Board Functional and Molecular Imaging of the Prostate Using a Robotic Multi-Pinhole SPECT System

Purpose: To investigate prostate imaging onboard radiation therapy machines using a novel robotic, 49-pinhole Single Photon Emission Computed Tomography (SPECT) system. Methods: Computer-simulation studies were performed for region-of-interest (ROI) imaging using a 49-pinhole SPECT collimator and for broad cross-section imaging using a parallel-hole SPECT collimator. A male XCAT phantom was computersimulated in supine position with one 12mm-diameter tumor added in the prostate. A treatment couch was added to the phantom. Four-minute detector trajectories for imaging a 7cm-diameter-sphere ROI encompassing the tumor were investigated with different parameters, including pinhole focal length, pinhole diameter and trajectory starting angle. Pseudo-random Poisson noise was included in the simulated projection data, and SPECT images were reconstructed by OSEM with 4 subsets and up to 10 iterations. Images were evaluated by visual inspection, profiles, and Root-Mean- Square-Error (RMSE). Results: The tumor was well visualized above background by the 49-pinhole SPECT system with different pinhole parameters while it was not visible with parallel-hole SPECT imaging. Minimum RMSEs were 0.30 for 49-pinhole imaging and 0.41 for parallelhole imaging. For parallel-hole imaging, the detector trajectory from rightto- left yielded slightly lower RMSEs than that from posterior to anterior. For 49-pinhole imaging, near-minimum RMSEs were maintained over a broader range of OSEM iterations with a 5mm pinhole diameter and 21cm focal length versus a 2mm diameter pinhole and 18cm focal length. The detector with 21cm pinhole focal length had the shortest rotation radius averaged over the trajectory. Conclusion: On-board functional and molecular prostate imaging may be feasible in 4-minute scan times by robotic SPECT. A 49-pinhole SPECT system could improve such imaging as compared to broadcross-section parallel-hole collimated SPECT imaging. Multi-pinhole imaging can be improved by considering pinhole focal length, pinhole diameter, and trajectory starting angle. The project is supported by the NIH grant 5R21-CA156390.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2004

Estimating Basic Preliminary Design Performances of Aerospace Vehicles

Aerodynamics and Performance Estimation Toolset is a collection of four software programs for rapidly estimating the preliminary design performance of aerospace vehicles represented by doing simplified calculations based on ballistic trajectories, the ideal rocket equation, and supersonic wedges through standard atmosphere. The program consists of a set of Microsoft Excel worksheet subprograms. The input and output data are presented in a user-friendly format, and calculations are performed rapidly enough that the user can iterate among different trajectories and/or shapes to perform "what-if" studies. Estimates that can be computed by these programs include: 1. Ballistic trajectories as a function of departure angles, initial velocities, initial positions, and target altitudes; assuming point masses and no atmosphere. The program plots the trajectory in two-dimensions and outputs the position, pitch, and velocity along the trajectory. 2. The "Rocket Equation" program calculates and plots the trade space for a vehicle s propellant mass fraction over a range of specific impulse and mission velocity values, propellant mass fractions as functions of specific impulses and velocities. 3. "Standard Atmosphere" will estimate the temperature, speed of sound, pressure, and air density as a function of altitude in a standard atmosphere, properties of a standard atmosphere as functions of altitude. 4. "Supersonic Wedges" will calculate the free-stream, normal-shock, oblique-shock, and isentropic flow properties for a wedge-shaped body flying supersonically through a standard atmosphere. It will also calculate the maximum angle for which a shock remains attached, and the minimum Mach number for which a shock becomes attached, all as functions of the wedge angle, altitude, and Mach number.

Luz, Paul L.↗
DOE OSTI2016

Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (α-FeOOH): Interpretation of X-ray Absorption Spectroscopy of Trace Polyvalent Metals

Incorporation of economically or environmentally consequential polyvalent metals into iron (oxyhydr)oxides has applications in environmental chemistry, remediation, and materials science. A primary tool for characterizing the local coordination environment of such metals, and therefore building models to predict their behavior, is extended X-ray absorption fine structure spectroscopy (EXAFS). Accurate structural information can be lacking, yet is required to constrain and inform data interpretation. In this regard, ab initio molecular dynamics (AIMD) was used to calculate the local coordination environment of minor amounts of U incorporated in the structure of goethite (α-FeOOH). U oxidation state (VI, V, and IV) and charge compensation scheme (CCS) were varied. Simulated trajectories were used to calculate the U LIII-edge EXAFS function and fit experimental EXAFS data for U incorporated into goethite under reducing conditions. Calculations that closely matched the U EXAFS of the well-characterized mineral uraninite (UO2), and constrained the S02 parameter to be 0.909, validated the approach. The results for the U-goethite system indicated that U(V) substituted for structural Fe(III) in octahedral uranate coordination. Charge balance was achieved by the loss of one structural proton coupled to injection of one electron into the solid (–1 H+, + 1 e-). The ability of AIMD to model higher-energy states thermally accessible at room temperature is particularly relevant for protonated systems such as goethite, where proton transfers between adjacent octahedra had a dramatic effect on the calculated EXAFS. Vibrational effects as a function of temperature were also estimated using AIMD, allowing separate quantification of thermal and configurational disorder. In summary, coupling AIMD structural modeling and EXAFS experiments enables modeling of the redox behavior of polyvalent metals that are incorporated in conductive materials such as iron (oxyhydr)oxides, with applications over a broad swath of chemistry and materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A simplified, data-constrained approach to estimate the permafrost carbon–climate feedback

We present an approach to estimate the feedback from large-scale thawing of permafrost soils using a simplified, data-constrained model that combines three elements: soil carbon (C) maps and profiles to identify the distribution and type of C in permafrost soils; incubation experiments to quantify the rates of C lost after thaw; and models of soil thermal dynamics in response to climate warming. We call the approach the Permafrost Carbon Network Incubation–Panarctic Thermal scaling approach (PInc-PanTher). The approach assumes that C stocks do not decompose at all when frozen, but once thawed follow set decomposition trajectories as a function of soil temperature. The trajectories are determined according to a three-pool decomposition model fitted to incubation data using parameters specific to soil horizon types. We calculate litterfall C inputs required to maintain steady-state C balance for the current climate, and hold those inputs constant. Soil temperatures are taken from the soil thermal modules of ecosystem model simulations forced by a common set of future climate change anomalies under two warming scenarios over the period 2010 to 2100. Under a medium warming scenario (RCP4.5), the approach projects permafrost soil C losses of 12.2–33.4 Pg C; under a high warming scenario (RCP8.5), the approach projects C losses of 27.9–112.6 Pg C. Projected C losses are roughly linearly proportional to global temperature changes across the two scenarios. These results indicate a global sensitivity of frozen soil C to climate change (γ sensitivity) of –14 to –19 Pg C °C–1 on a 100 year time scale. For CH 4 emissions, our approach assumes a fixed saturated area and that increases in CH 4 emissions are related to increased heterotrophic respiration in anoxic soil, yielding CH 4 emission increases of 7% and 35% for the RCP4.5 and RCP8.5 scenarios, respectively, which add an additional greenhouse gas forcing of approximately 10–18%. In conclusion, the simplified approach presented here neglects many important processes that may amplify or mitigate C release from permafrost soils, but serves as a data-constrained estimate on the forced, large-scale permafrost C response to warming.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1983

Flow rate/pressure drop data gathered from testing a sample of the Space Shuttle Strain Isolation Pad (SIP): Effects of ambient pressure combined with tension and compression conditions

Tests were conducted on a sample of strain isolation pad (SIP) typical of that used in the shuttle orbiter thermal protection system to determine the characteristics of SIP internal flow. Data obtained were pressure drop as a function of flow rate for a range of ambient pressures representing various points along the Shuttle trajectory and for stretched and compressed conditions of the SIP. Flow was in the direction of the weave parallel to most of the fibers. The data are plotted in several standard engineering formats in order to be of maximum utility to the user. In addition to providing support to the Space Shuttle Program, these data are a source of experimental information on flow through fiberous (rather than the more usual sand bed type) porous media.

Springfield, R. D.↗
DOE OSTI2018

Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics

The O( 3 P) + C 2 H 2 reaction is the first step in acetylene oxidation. The accurate kinetic data and the understanding of the reaction dynamics is of great importance. To this end, in this study a full-dimensional global potential energy surface (PES) for the ground triplet state of the O( 3 P) + C 2 H 2 reaction is constructed based on approximately 85,000 ab initio points calculated at the level of explicitly correlated unrestricted coupled cluster single, double, and perturbative triple excitations with the explicitly correlated polarized valence triple zeta basis set (UCCSD(T)-F12b/VTZ-F12). The PES is fit using the permutation invariant polynomial-neural network (PIP-NN) approach with a total root mean square error of 0.21 kcal mol –1 . The key topographic features of the PES, including multiple potential wells and saddle points along different reaction pathways, are well represented by this fit PES. The kinetics and dynamics of the O( 3 P) + C 2 H 2 reaction are investigated using the quasi-classical trajectory (QCT) method. The calculated rate coefficients are in good agreement with experimental data over a wide temperature range, especially when the temperature is lower than 1500 K. The product branch ratio has also been determined, which indicates the H + HCCO channel as the dominant reaction pathway at 298–3000 K, accounting for 80–90% of the overall rate coefficient, in agreement with experimental observations. The dynamics of the reaction is analyzed in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Thermally-activated non-Schmid glide of screw dislocations in W using atomistically-informed kinetic Monte Carlo simulations

Thermally-activated 1/2<111> screw dislocation motion is the controlling plastic mechanism at low temperatures in body-centered cubic (bcc) crystals. Dislocation motion proceeds by nucleation and propagation of atomic-sized kink pairs in close-packed planes. The atomistic character of kink pairs can be studied using techniques such as molecular dynamics (MD). However, MD’s natural inability to properly sample thermally-activated processes as well as to capture {110} screw dislocation glide calls for the development of other methods capable of overcoming these limitations. Here we develop a kinetic Monte Carlo (kMC) approach to study single screw dislocation dynamics from room temperature to 0.5T m and at stresses 0 < σ < 0.9σ P , where Tm and σ P are the melting point and the Peierls stress. The method is entirely parameterized with atomistic simulations using an embedded atom potential for tungsten. To increase the physical fidelity of our simulations, we calculate the deviations from Schmid’s law prescribed by the interatomic potential used and we study single dislocation kinetics using both projections. We calculate dislocation velocities as a function of stress, temperature, and dislocation line length. We find that considering non-Schmid effects has a strong influence on both the magnitude of the velocities and the trajectories followed by the dislocation. We finish by condensing all the calculated data into effective stress and temperature dependent mobilities to be used in more homogenized numerical methods.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine-Learned Force Field for Molecular Dynamics Simulations of Nonequilibrium Ammonia Synthesis on Iron Catalysts

Ammonia (NH 3 ) is one of the most important industrial chemicals. The conventional NH 3 synthesis method-the Haber–Bosch process-converts atmospheric nitrogen (N 2 ) into NH 3 using H 2 with an iron (Fe) catalyst. However, this process requires high pressures (100–200 atm) and temperatures (700–800 K) near thermal equilibrium. Recently, Fe-based nanocatalysts have been reported to produce promising NH 3 yields under atmospheric pressures and temperature-modulated nonequilibrium conditions. Understanding the mechanism of nonequilibrium catalysis with programmed temperature variation could help to optimize this fully electrified and less energy-intensive process. Although reactive molecular dynamics (RMD) simulations can be a useful tool to model nonequilibrium catalytic processes, they require the development of accurate force fields (i.e., interatomic potentials). Here, we present a machine-learned (ML) force field within the Deep Potential MD (DPMD) framework, trained using periodic density functional theory (DFT) calculations, to model NH 3 synthesis on Fe catalysts with various surface adsorbates such as *N, *H, *N 2 , *H 2 , *NH, *NH 2 , and *NH 3 . Here, we generated the DFT data from static models of elementary reactions on the most stable (110) surface of body-centered cubic Fe, which then were augmented by data from constant number of particles–volume–temperature (NVT) DFT-MD trajectories at various temperatures. Finally, we utilized the fully optimized ML force field to investigate reaction dynamics at an Fe(110) surface at linearly increasing temperatures using NVT-DPMD simulations. Our simulations indicate that pulsed temperature ramping could prove favorable for NH3 synthesis. For example, we conducted ramping under multiple sets of conditions: (i) from 900 to 1200 K over periods of 0.1–0.3 ns for Fe surfaces precovered with N or NH along with H; and (ii) from 300 to 600 K over 0.1–0.3 ns for Fe surfaces precovered with NH 3 . While our simulations so far are limited to short time scales (very rapid heating), these observations shed light on the mechanism of the high NH 3 synthesis rate achieved in a novel temperature-modulated nonequilibrium catalytic reactor using pulsed heating and cooling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Non-Adiabatic Excited State Molecular Dynamics Methodologies: comparison and convergence

Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that allows important insights into fundamental physical phenomena. A variety of frameworks, ranging from fully quantum treatment of nuclei to semiclassical and mixed quantum–classical approaches, were developed. These algorithms are then coupled to specific electronic structure techniques. Such diversity and lack of standardized implementation make it difficult to compare the performance of different methodologies when treating realistic systems. Here, we compare three popular methods for large chromophores: Ehrenfest, surface hopping, and multiconfigurational Ehrenfest with ab initio multiple cloning (MCE-AIMC). These approaches are implemented in the NEXMD software, which features a common computational chemistry model. The resulting comparisons reveal the method performance for population relaxation and coherent vibronic dynamics. Finally, we study the numerical convergence of MCE-AIMC algorithms by considering the number of trajectories, cloning thresholds, and Gaussian wavepacket width. Our results provide helpful reference data for selecting an optimal methodology for simulating excited-state molecular dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Step-by-step state-selective tracking of fragmentation dynamics of water dications by momentum imaging

Abstract The double photoionization of a molecule by one photon ejects two electrons and typically creates an unstable dication. Observing the subsequent fragmentation products in coincidence can reveal a surprisingly detailed picture of the dynamics. Determining the time evolution and quantum mechanical states involved leads to deeper understanding of molecular dynamics. Here in a combined experimental and theoretical study, we unambiguously separate the sequential breakup via D + + OD + intermediates, from other processes leading to the same D + + D + + O final products of double ionization of water by a single photon. Moreover, we experimentally identify, separate, and follow step by step, two pathways involving the b 1 Σ + and a 1 Δ electronic states of the intermediate OD + ion. Our classical trajectory calculations on the relevant potential energy surfaces reproduce well the measured data and, combined with the experiment, enable the determination of the internal energy and angular momentum distribution of the OD + intermediate.

74 ATOMIC AND MOLECULAR PHYSICS↗