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Center for Isotope Cosmochemistry and Geochronology at NASA Johnson Space Center

The Center for Isotope Cosmochemistry and Geochronology (CICG) at the NASA Johnson Space Center, led by Justin Simon, applies novel elemental and isotopic analytical techniques to understand solar system formation, from processes occurring during the earliest Solar Nebula, to the evolution of planetary bodies during planet formation and differentiation. CICG consists of an integrated suite of labs including dedicated spaces for specialized handling and preparation of meteorites and planetary return samples, metal-free clean chemistry, and mass spectrometry. In addition to a Thermo-Scientific Triton thermal ionization mass spectrometer (TIMS) for high precision isotopic analyses in processed samples, CICG houses two additional mass spectrometry instruments with added laser ablation capabilities for high spatial resolution in-situ measurements: (1) a Thermo-Scientific Element-XR inductively coupled mass spectrometer (ICP-MS) with a Teledyne Photon Machines Analyte Excite+ laser ablation system, and (2) a Nu Sapphire 1700 multi-collector ICP-MS, a large geometry instrument with a multi-pole collision cell for interference removal, with an Applied Spectra J200 tandem laser induced breakdown spectroscopy (LIBS) femto-second laser ablation system. We detail the analytical capabilities of CICG in the context of current and future research projects related to the studies of protoplanetary disk evolution via early-formed Solar System solids, volatile abundances and distribution within the inner solar system, and geochemical and temporal investigations related to planet formation and differentiation. We also highlight opportunities through the relationship with the Center of the Advancement of Space Safety and Mission Assurance Research (CASSMAR) at the University of Texas at El Paso. CICG is open to collaborations and participates in the NASA Facility for Astromaterials Research (NFAR) program, which accepts research proposals for access to the unique facility capabilities.

Jacob B. Setera↗
DOE OSTI2025

Time-resolved momentum imaging of UV photodynamics in structural isomers of iodopropane probed by site-selective XUV ionization

The photodynamics of 1- and 2-iodopropane (1 and 2-IP) were studied in a time-resolved scheme incorporating ultraviolet (UV) excitation and extreme ultraviolet (XUV) probing, which initiates photoionization selectively from the I 4d core orbital. UV absorption in the A-band of both isomers leads to prompt C–I bond fission, with significant disposal of internal energy into the propyl radical product. Site-selective ionization enables a range of charge transfer (CT) processes between the nascent highly charged iodine ions and neutral propyl radicals, dependent on the interfragment distance at the instant of ionization. Subtle differences in the dynamics of these CT processes between the two isomers are observed. In 1-IP, the kinetic energies of iodine ions produced by UV photodissociation and subsequent XUV multiple ionization increased notably over the first few hundred femtoseconds, which could be understood in terms of differing gradients along the photodissociation coordinates of the neutral and polycationic states involved in the pump and probe steps, respectively. Led by a recent report of HI elimination in UV photoexcited 2-IP [Todt et al., Phys. Chem. Chem. Phys., 22(46), 27338 (2020)], we also model the most likely signatures of this process in the present experiment, and can identify signal in the 2-IP data (that is absent or significantly weaker in the data from the unbranched 1-IP isomer) that is consistent with such a process occurring on ultrafast timescales.

Allum, Felix [Deutsches Elektronen-Synchrotron (DE↗
DOE OSTI2021

Ultrafast time-resolved x-ray absorption spectroscopy of ionized urea and its dimer through ab initio nonadiabatic dynamics

Investigating the early dynamics of chemical systems following ionization is essential for our understanding of radiation damage. However, experimental as well as theoretical investigations are very challenging due to the complex nature of these processes. Time-resolved x-ray absorption spectroscopy on a femtosecond timescale, in combination with appropriate simulations, is able to provide crucial insights into the ultrafast processes that occur upon ionization due to its element-specific probing nature. In this theoretical study, we investigate the ultrafast dynamics of valence-ionized states of urea and its dimer employing Tully's fewest switches surface hopping approach using Koopmans' theorem to describe the ionized system. We demonstrate that following valence ionization through a pump pulse, the time-resolved x-ray absorption spectra at the carbon, nitrogen, and oxygen K-edges reveal rich insights into the dynamics. Excited states of the ionized system give rise to time-delayed blueshifts in the x-ray absorption spectra as a result of electronic relaxation dynamics through nonadiabatic transitions. Moreover, our statistical analysis reveals specific structural dynamics in the molecule that induce time-dependent changes in the spectra. For the urea monomer, we elucidate the possibility to trace effects of specific molecular vibrations in the time-resolved x-ray absorption spectra. For the urea dimer, where ionization triggers a proton transfer reaction, we show how the x-ray absorption spectra can reveal specific details on the progress of proton transfer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1982

Time-dependent calculations of Jupiter's ionosphere

Time-dependent calculations of the vertical distribution of protons in Jupiter's ionosphere show that the accumulation of protons in the topside ionosphere produced from solar ionizing radiation overwhelms the loss to vibrationally excited molecular hydrogen at vibrational temperatures as high at 1600 K. At 2500 K the ionization is decreased over the entire planet with little diurnal variation. For Voyager 1 then, unless the H2 vibrational temperature is as high as thousands of degrees and the topside density of H2 is asymmetric and larger by orders of magnitude, dynamical processes are more likely causes of the low electron densities seen in the nightside upper ionosphere. A calculation of the H3(+) density profile showed that the distribution above the turbopause is controlled by diffusion.

Chen, R. H.↗
NASA NTRS1977

On the relationship of interstellar N2H/+/, HCO/+/, HCN, and CN

A survey of 73 sources has been made in the emission lines of N2H(+) and HCO(+), including detailed maps of four sources (Ori A, OMC-2, DR 21 OH, and NGC 6334). These data are combined with equally extensive data for HCN and CN to make a detailed study of the spatial relationship of these four species. Actual abundance ratios are shown to vary, often sharply, over small scale lengths (of the order of 1 arcmin) within the mapped sources. Excitation temperatures also vary. All four species appear to be subthermally excited. The abundance ratios and their spatial variations are interpreted in terms of ion-molecular formation and destruction processes. It is concluded that the relative abundances of CO may be considerably lower in some regions than previously believed. No evidence is found for variations in the C/O ratio over small scale lengths in Ori A. The degree of ionization of the Ori A molecular cloud may be significantly different from that of other molecular clouds.

Turner, B. E.↗
NASA NTRS2003

Temperature Measurements in the Solar Transition Region Using N III Line Intensity Ratios

UV emission from B-like N and O ions a rather rare opportunity for recording spectral lines in a narrow wavelength range that can potentially be used to derive temperatures relevant to the solar transition region. In these ions, the line intensity ratios of the type (2s2p(sup 2) - 2p(sup 3)) / (2s(sup 2)2p - 2s2p(sup 2)) are very sensitive to the electron temperature. Additionally, the lines involving the ratios fall within a range of only - 12 A; in N III the lines fall in the 980 - 992 A range and in O IV in the 780 - 791 A range. In this work, we explore the use of these atomic systems, primarily in N III, for temperature diagnostics of the transition region by analyzing UV spectra obtained by the Solar Ultraviolet Measurements of Emitted Radiation (SUMER) spectrometer flown on the Solar and Heliospheric Observatory (SOHO). The N III temperature-sensitive line ratios are measured in more than 60 observations. Most of the measured ratios correspond to temperatures in the range 5.7x10(exp 4) - 6.7x10(exp 4) K. This range is considerably lower than the calculated temperature of maximum abundance of N III, which is approx. 7.6x10(exp 4) K. Detailed analysis of the spectra further indicates that the measured ratios are probably somewhat overestimated due to resonant scattering effects in the 2s(sup 2)2p - 2s2p(sup 2) lines and small blends in the 2s2p(sup 2) - 2p3 lines. Actual lower ratios would only increase the disagreement between the ionization balance calculations and present temperature measurements based on a collisional excitation model. In the case of the O IV spectra, we determined that due to the close proximity in wavelength of the weak line (2s2p(sup 2)-2p3 transitions) to a strong Ne VIII line, sufficiently accurate ratio measurements cannot be obtained. Subject headings: atomic data --- atomic processes --- Sun: transition region --- Sun: U V radiation --- techniques: spectroscopic

Doron, R.↗
NASA NTRS1978

Ionization equilibrium and radiative energy loss rates for C, N, and O ions in low-density plasmas

The results of calculations of the ionization equilibrium and radiative energy loss rates for C, N and O ions in low-density plasmas are presented for electron temperatures in the range 10,000-10,000,000 K. The ionization structure is determined by using the steady-state corona model, in which electron impact ionization from the ground states is balanced by direct radiative and dielectronic recombination. With an improved theory, detailed calculations are carried out for the dielectronic recombination rates in which account is taken of all radiative and autoionization processes involving a single-electron electric-dipole transition of the recombining ion. The radiative energy loss processes considered are electron-impact excitation of resonance line emission, direct radiative recombination, dielectronic recombination, and electron-ion bremsstrahlung. For all three elements, resonance line emission resulting from 2s-2p transitions produces a broad maximum in the energy loss rate near 100,000 K.

Jacobs, V. L.↗
NASA NTRS2004

Photoionization of Benzene and Small Polycyclic Aromatic Hydrocarbons in Ultraviolet-Processed Astrophysical Ices: A Computational Study

We employed density functional theory (DFT) calculations to model the photoionization behavior of benzene and small polycyclic aromatic hydrocarbons when they are embedded in a matrix of water ice in order to investigate issues raised by recent experimental work by Gudipati and Allamandola. The ionization energies of benzene, naphthalene, anthracene, and pyrene were found to be lowered by 1.5-2.1 eV in water ice. Low-lying vertical electronic excitation energies were computed with time-dependent DFT for both neutral and ionized species and are found in both cases to be remarkably unaffected by the ice matrix. Chemical behavior in ultraviolet-photoprocessed ices is also discussed, with a focus on electron recombination and pathways leading to phenol and analogous products.

Woon, D. E.↗
DOE OSTI2024

Fundamental data for modeling electron-induced processes in plasma remediation of perfluoroalkyl substances

Plasma treatment of per- and polyfluoroalkyl substances (PFAS) contaminated water is a potentially energy efficient remediation method. In this treatment, an atmospheric pressure plasma interacts with surface-resident PFAS molecules. Developing a reaction mechanism and modeling of plasma–PFAS interactions requires fundamental data for electron–molecule reactions. In this paper, we present results of electron scattering calculations, potential energy landscapes and their implications for plasma modelling of a dielectric barrier discharge in PFAS contaminated gases, a first step towards modelling of plasma–water–PFAS intereactions. It is found that the plasma degradation of PFAS is dominated by dissociative electron attachment with the importance of other contributing processes varying depending on the molecule. All molecules posses a large number of shape resonances – transient negative ion states – from near-threshold up to ionization threshold. These states lie in the region of the most probable electron energies in the plasma (4–5 eV) and consequently are expected to further enhance the fragmentation dynamics in both dissociative attachment and dissociative excitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

DOE Plasma Science Center - Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems (Final Report DE-SC0001939)

Low temperature plasmas (LTPs) are the plasmas of electron-volt (eV) physics and eV technologies. LTPs have characteristic electron temperatures of a few eV and fractional ionizations that are typically small. Since LTPs have electron temperatures commensurate with the threshold energies of excited states in neutral atoms and molecules, power transfer from electrons to these atoms and molecules efficiently produces activated species (e.g., radicals, excited states, photons). Acceleration of ions in the sheaths of LTPs to energies of tens to hundreds of eV enable activation of surface modifying processes – sputtering, etching, deposition. With such properties, LTPs are often and beneficially used in technological devices, ranging from etching and deposition in microelectronics and solar cell fabrication, to hardening of surgical instruments. LTPs harbor fundamental science issues that are intellectually challenging and rewarding. At the same time, there are enormous societal benefits that are enabled by LTPs. The entire present-day and future information technology infrastructure owes its very existence to LTPs. Renewable energy sources, such as solar cell arrays, could not be economically produced in the absence of deposition and etching by LTPs. In acknowledgment of the importance of LTPs, the DOE Office of Fusion Energy Sciences supported the Plasma Science Center for Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems from August 2009 to July 2021, consisting of an initial 5-year grant, 3 funded extensions and 2 no-cost extensions. This is the final report of the Center in which the productivity of the Center is discussed in terms of publications, impact and personnel. High-lights of the research performed in the Center are provided.

36 MATERIALS SCIENCE↗
NASA NTRS1995

The history of re-connection and the concept of the solar wind plasma with relatively small electrical conductivity

Petschek's 're-connection' model, aspiring to be universal, treated as a boundary problem meets unresolvable difficulties connected with impossibility to specify correctly boundary and initial conditions. This problem was incorrectly formulated. Hence, ineradicable logarithmic singularities occurred on the boundary surfaces. Attempts to eliminate them by incorporating the finite electrical conductivity are incorrect. This should lead to the change in the equation type, boundary condition type and in consequence to the change in solutions. Besides, the slow mode shocks cannot be driven by small internal source. As an alternative a new plasma concept is suggested. The state of fully ionized plasma in space depends completely on the entropy of the plasma heating source and on the process in which plasma is involved. The presumptive source of the solar wind creation - the induction electric field of the solar origin - has very low entropy. The state of plasma should be very far from the thermodynamic equilibrium. Debye's screening is not complete. The excitation of the powerful resonant self-consistent electric fields in plasma provides low electric conductivity. The MHD problems should be treated in frameworks of dissipative theories.

Chertkov, A. D.↗
NASA NTRS1984

Track damage and erosion of insulators by ion-induced electronic processes

Track damage and the associated ejection of atoms and molecules from insulators, which occur as a result of ion-induced electronic excitation, are of interest both in their own right and because of the mechanisms through which the energy in the excited electrons is transformed into atomic motion. In this paper an overview is given of the phenomena that are observed. We show that there is a remarkable similarity between the damage profile along the ion's track in the solid and the yield of ejected atoms at the energy that corresponds to each point on the track. It is also seen that the density of extended defects (or, correspondingly, the ejected particle yield) appears to have a 'universal' form that is weakly dependent on the type of material. In the model presented this is a consequence of the inner-shell ionization of light elements in the solid by the incident ion; the resulting Auger decay produces an intense ionization spike that locally triggers the track formation/erosion process. This model allows the estimation of erosion yields/damage profiles for different ions and materials.

Tombrello, T. A.↗
NASA NTRS1972

Measurements of the structure of an ionizing shock wave in a hydrogen-helium mixture

Shock structure during ionization of a hydrogen-helium mixture was studied using hydrogen line and continuum emission measurements. A reaction scheme is proposed which includes hydrogen dissociation and a two-step excitation-ionization mechanism for hydrogen ionization by atom-atom and atom-electron collisions. Agreement was achieved between numerical calculations and measurements of emission intensity as a function of time for shock velocities from 13 to 20 km/sec in a 0.208 H2 - 0.792 He mixture. The electron temperature was found to be significantly different from the heavy particle temperature during much of the ionization process. Similar time histories for H beta and continuum emission indicate upper level populations of hydrogen in equilibrium with the electron concentration during the relaxation process.

Leibowitz, L. P.↗
NASA NTRS1986

The ionization structure of planetary nebulae. Part 7: New observations in the ring nebula

New optical spectrophotometric observations of emission-line intensities have been made in eight positions in the Ring Nebula corresponding to those observed previously with the Ultraviolet Explorer satellite; the total coverage is therefore 1400 to 7200 A. The intensities are in generally good agreement with those found previously in corresponding positions. The 0(++) and Balmer continuum electron temperatures agree well on the average and, like the N(+) electron temperatures, decrease with increasing distance from the central star. As found previously for the Ring Nebula and for other planetaries in this series, the lambda 4267 C 2 line intensity near the central star implies a C(++) abundance that is higher than that determined from the lambda 1906, 1909 C 3 lines. The discrepancy again decreases with increasing distance from the central star and vanishes from the outermost positions, again suggesting that the excitation mechanism from the lambda 4267 line is not understood. Standard equations used to correct for the existence of elements in other than the optically observable ionization stages give results that are consistent and in appropriate agreement with abundances calculated using UV lines. The rather high abundances of O, N, and C, and, to some extent N, indicate that some mixing of CNO processed material into the nebular shell may have occurred in the Ring Nebula.

Barker, Timothy↗
NASA NTRS1987

The ionization structure of planetary nebulae. VII. New observations of the Ring Nebula

New optical spectrophotometric observations of emission-line intensities have been made in eight positions in the Ring Nebula corresponding to those observed previously with the Ultraviolet Explorer satellite; the total coverage is therefore 1400 to 7200 A. The intensities are in generally good agreement with those found previously in corresponding positions. The Oand Balmer continuum electron temperatures agree well on the average and, like the Nelectron temperatures, decrease with increasing distance from the central star. As found previously for the Ring Nebula and for other planetaries in this series, the lambda 4267 C 2 line intensity near the central star implies a Cabundance that is higher than that determined from the lambda 1906, 1909 C 3 lines. The discrepancy again decreases with increasing distance from the central star and vanishes from the outermost positions, again suggesting that the excitation mechanism from the lambda 4267 line is not understood. Standard equations used to correct for the existence of elements in other than the optically observable ionization stages give results that are consistent and in appropriate agreement with abundances calculated using UV lines. The rather high abundances of O, N, and C, and, to some extent N, indicate that some mixing of CNO processed material into the nebular shell may have occurred in the Ring Nebula.

Barker, Timothy↗
NASA NTRS1990

Theory and observations of electrostatic ion waves in the cold Io torus

A study of the ELF plasma wave environment of the cold Io torus in Jupiter's magnetosphere is made. Voyager 1 data are presented which show three distinct types of electrostatic ion waves occurring there: the Buchsbaum ion-ion mode just below the proton cyclotron frequency f(cp), hydrogen Bernstein modes at (n + 1/2) f(cp), and lower hybrid waves near f(LHR). The presence of these waves at their characteristic frequencies is consistent with a predominantly heavy ion plasma composed of singly ionized sulfur and oxygen ions along with a small admixture of protons. The hydrogen Bernstein modes are tightly confined to the magnetic equator, occurring within + or - 4 deg of it, while the Buchsbaum mode is localized to the dense heavy ion plasma of the cold torus near the centrifugal equator. A general theory for excitation of the waves based on the ion pickup process is developed.

Barbosa, D. D.↗
NASA NTRS1973

Measurements of the structure of an ionizing shock wave in a hydrogen-helium mixture.

Shock structure during ionization of a hydrogen-helium mixture has been followed using hydrogen line and continuum emission measurements. A reaction scheme is proposed which includes hydrogen dissociation and a two-step excitation-ionization mechanism for hydrogen ionization by atom-atom and atom-electron collisions. Agreement has been achieved between numerical calculations and measurements of emission intensity as a function of time for shock velocities from 13 to 20 km/sec in a 0.208 H2-0.792 He mixture. The electron temperature was found to be significantly different from the heavy particle temperature during much of the ionization process. Similar time histories for H beta and continuum emission indicate upper level populations of hydrogen in equilibrium with the electron concentration during the relaxation process.

Leibowitz, L. P.↗
DOE OSTI2025

Lectures on statistical mechanics

Presented here is a transcription of the lecture notes from Professor Allan N. Kaufman’s graduate statistical mechanics course Physics 212A and 212B at the University of California Berkeley from the 1972–1973 academic year. 212A addressed equilibrium statistical mechanics with topics: fundamentals (micro-canonical and sub-canonical ensembles, adiabatic law and action conservation, fluctuations, pressure, and virial theorem), classical fluids and other systems (equation of state, deviations from ideality, virial coefficients and van der Waals potential, canonical ensemble and partition function, quasistatic evolution, grand-canonical ensemble and partition function, chemical potential, simple model of a phase transition, quantum virial expansion, numerical simulation of equations of state, and phase transition), chemical equilibrium (systems with multiple species and chemical reactions, law of mass action, Saha equation, chemical equilibrium including ionization and excited states), and long-range interactions (including Coulomb, dipole, and gravitational interactions, Debye–Hückel theory, and shielding). 212B addressed nonequilibrium statistical mechanics with topics: fundamentals (definitions: realizations, moments, characteristic function, and discrete variables), Brownian motion (Langevin equation, fluctuation–dissipation theorem, spatial diffusion, Boltzmann’s H-theorem), Liouville and Klimontovich equations, Landau equation (derivation, elaboration, and H-theorem, and irreversibility), Markov processes and Fokker–Planck equation (derivations of the Fokker–Planck equation and a master equation), linear response and transport theory (linear Boltzmann equation, linear response theory of Kubo and Mori, relation of entropy production to electrical conductivity, transport relations and coefficients, normal mode solutions of the transport equations, sketch of a generalized Langevin equation method for transport theory), and an introduction to nonequilibrium quantum statistical mechanics.

plasma dynamics↗