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At least 991 records · Page 55

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NASA NTRS1994

Estimation of spatially restricted LET using track structure models

The spatial distribution of energy deposition is an important determinant in the formation of biologically significant lesions. It has been widely realized that Linear Energy Transfer (LET) being an average quantity is not sufficient to describe the situation at a submicroscopic scale. To remedy this to some extent 'energy-cut-off' values are sometimes used but since they are related to secondary electron energy and only indirectly to their range they are also not adequate although they may be easily calculated. 'Range-restricted LET' appears to be better but its determination is usually quite involved. Xapsos (1992) suggested a semi-empirical approximation based on a modified Bethe-formula which contains a number of assumption which are difficult to verify. A simpler and easier way is to use existing beam-models which describe energy deposition around an ion's path. They all agree that the energy density (i. e., energy deposited per unit mass) decreases with the inverse square of the distance from the track center. This simple dependence can be used to determine the fraction of total LET which is deposited in a cylinder of a given radius. As an example our own beam model. Energy density depends on distance x (measured in m) from the track center according to the presented formula.

Kiefer, J.↗

DOE OSTI2023

Towards a more complete description of nucleon distortion in lepton-induced single-pion production at low-$Q^2$

Theoretical predictions for lepton-induced single-pion production (SPP) on $^{12}$C are revisited in order to assess the effect of different treatments of the current operator. On one hand we have the asymptotic approximation, which consists in replacing the particle four-vectors that enter in the operator by their asymptotic values, i.e., their values out of the nucleus. On the other hand we have the full calculation, which is a more accurate approach to the problem. We also compare with results in which the final nucleon is described by a relativistic plane wave, to rate the effect of the nucleon distortion. The study is performed for several lepton kinematics, reproducing inclusive and semi-inclusive cross sections belonging to the low-$Q^2$ region (between 0.05 and 1 GeV$^2$), which is of special interest in charged-current (CC) neutrino-nucleus 1$\pi$ production. Inclusive electron results are compared with experimental data. We find non-trivial corrections comparable in size with the effect of the nucleon distortion, namely, corrections up to 6%, either increasing or diminishing the asymptotic prediction, and a shift of the distributions towards higher energy transfer. For the semi-inclusive cross sections, we observe the correction to be prominent mainly at low values of the outgoing nucleon kinetic energy. Finally, for CC neutrino-induced 1$\pi^+$ production, we find a reduction at low-$Q^2$ with respect to both the plane-wave approach and the asymptotic case.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1987

Evidence for cyclotron maser emission from the sun and stars

Recent observational and theoretical work on cyclotron maser instability is reviewed, with emphasis on the similarities between microwave spike bursts from the sun and bursts from stars and planets. Results on particle-in-cell simulations are discussed, and it is suggested that such studies may provide further information on the amount and efficiency of energy transfer by the maser radiation. Observational tests of the cyclotron maser theory are considered, in addition to the role of the cyclotron maser as an energy transport mechanism in solar flares.

Dulk, G. A.↗

NASA NTRS1999

The Role of Instabilities in Plasmaspheric Heating, Flux Tube Refilling, and the Development of Spatial Structures

Plasma instabilities appear to play an important role in plasmasphere dynamics. Direct interactions between the plasmasphere and other plasma populations lead to energy transfer and heating, to equatorial trapping, and to changes in ionospheric outflow. Super-thermal electron and ring current populations are the dominant sources of energy for these processes. Flute (Interchange), electromagnetic lower-hybrid drift, and E x B drift instabilities can also play important roles in the distribution of thermal, plasmaspheric plasma. As our attention has returned to the remaining plasmaspheric mysteries, it has become clear that the details of plasmaspause formation and erosion and the development of localized, dense thermal plasma structures are almost completely unexplained. Radially sharp density depletions and generalized density loss are seen inside the plasmapause. Narrow and extended regions of enhanced thermal plasma density is found throughout the magnetosphere, even after extended periods of quite geomagnetic conditions. Sharp gradients are often seen on the westward edge of density enhancements, while eastward boundaries are often highly structured.

Gallagher, D. L.↗

NASA NTRSDate not supplied

Modeling Space-Radiation Induced Chromosome Aberrations

Exposure to ionizing radiation is identified as one of the main hazards of space flight. Galactic cosmic rays (GCRs) are composed of energetic protons (87%), helium nuclei (12%) and high-charge and energy (HZE) ions. At the cellular scale, HZE ions have a pattern of energy deposition that depends on the ion linear energy transfer (LET), with high LET ions favoring the formation of complex DNA damages that induce chromosome aberrations (CAs). Understanding how physical (e.g., ion type and energy) and biological (e.g., cell type) parameters impact CA formation is required to assess space radiation risks such as carcinogenesis. The Monte Carlo tool RITCARD/RITRACKS [1,2] developed by NASA allows simulation of the transport of HZE ions and subsequent energy deposition at the cellular scale and models the creation of DNA double strand breaks (DSBs), DNA repair and formation of CAs. We used this radiation transport code to further understand how radiation quality and cell size affects CA formation.

Floriane Poignant↗

DOE OSTI2020

Comparative many-body study of Pr 4 Ni 3 O 8 and NdNiO 2

We study the many-body electronic structure of the stoichiometric and electron-doped trilayer nickelate Pr4Ni 3 O 8 in comparison to that of the stoichiometric and hole-doped infinite layer nickelate NdNiO 2 within the framework of density functional plus dynamical mean field theory, noting that Pr4Ni 3 O 8 has the same nominal carrier concentration as NdNiO2 doped to a level of 1/3 holes/Ni. In this work, we find that the correlated Ni-3$\textit{d}$ shells of both of these low valence nickelates have similar many-body configurations with correlations dominated by the $d_{x^2 - y^2}$ orbital. Additionally, when compared at the same nominal carrier concentration, the materials exhibit similar many-body electronic structures, self energies, and correlation strengths, but differ in Fermiology. Compared to cuprates, these materials are closer to the Mott-Hubbard regime due to their larger charge transfer energies. Moreover, doping involves the charge reservoir provided by the rare earth 5$\textit{d}$ electrons, as opposed to cuprates where it is realized via the oxygen 2$\textit{p}$ electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

1-D imaging of rotation-vibration non-equilibrium from pure rotational ultrafast coherent anti-Stokes Raman scattering

We present one-dimensional (1-D) imaging of rotation-vibration non-equilibrium measured by two-beam pure rotational hybrid femtosecond/picosecond coherent anti-Stokes Raman scattering (fs/ps CARS). Simultaneous measurements of the spatial distribution of molecular rotation-vibration non-equilibrium are critical for understanding molecular energy transfer in low temperature plasmas and hypersonic flows. However, non-equilibrium CARS thermometry until now was limited to point measurements. The red shift of rotational energy levels by vibrational excitation was used to determine the rotational and vibrational temperatures from 1-D images of the pure rotational spectrum. Vibrational temperatures up to 5500 K were detected in a CH4/N2 nanosecond-pulsed pin-to-pin plasma within 2 mm near the cathode. As a result, this approach enables study of non-equilibrium systems with 40 µm spatial resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1981

Radiation environment mapping

An experimental set up to map the cosmic radiation field inside the Spacelab vehicle to determine the potential biological hazards present is described. In addition to the integral linear energy transfer (LET) spectrum for protons and HZE particles, the parameters to be determined include the total radiation dose; fluence of neutrons, protons, and high charge and energy (HZE) particles. These results are to be derived from measurements made in passive dosimeters.

Benton, E. Y.↗

NASA NTRS2012

Calculation of the Frequency Distribution of the Energy Deposition in DNA Volumes by Heavy Ions

Radiation quality effects are largely determined by energy deposition in small volumes of characteristic sizes less than 10 nm representative of short-segments of DNA, the DNA nucleosome, or molecules initiating oxidative stress in the nucleus, mitochondria, or extra-cellular matrix. On this scale, qualitatively distinct types of molecular damage are possible for high linear energy transfer (LET) radiation such as heavy ions compared to low LET radiation. Unique types of DNA lesions or oxidative damages are the likely outcome of the energy deposition. The frequency distribution for energy imparted to 1-20 nm targets per unit dose or particle fluence is a useful descriptor and can be evaluated as a function of impact parameter from an ions track. In this work, the simulation of 1-Gy irradiation of a cubic volume of 5 micron by: 1) 450 (1)H(+) ions, 300 MeV; 2) 10 (12)C(6+) ions, 290 MeV/amu and 3) (56)Fe(26+) ions, 1000 MeV/amu was done with the Monte-Carlo simulation code RITRACKS. Cylindrical targets are generated in the irradiated volume, with random orientation. The frequency distribution curves of the energy deposited in the targets is obtained. For small targets (i.e. <25 nm size), the probability of an ion to hit a target is very small; therefore a large number of tracks and targets as well as a large number of histories are necessary to obtain statistically significant results. This simulation is very time-consuming and is difficult to perform by using the original version of RITRACKS. Consequently, the code RITRACKS was adapted to use multiple CPU on a workstation or on a computer cluster. To validate the simulation results, similar calculations were performed using targets with fixed position and orientation, for which experimental data are available [5]. Since the probability of single- and double-strand breaks in DNA as function of energy deposited is well know, the results that were obtained can be used to estimate the yield of DSB, and can be extended to include other targeted or non-target effects.

Plante, Ianik↗

DOE OSTI2023

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

The open-source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic properties of chemical species, high-pressure limit reaction rate coefficients, and pressure-dependent rate coefficient over multi-well molecular potential energy surfaces (PES) including the effects of collisional energy transfer on phenomenological kinetics. Arkane can use estimates to fill in information for molecules or reactions where quantum chemistry information is missing. The software solves the internal energy master equation for complex unimolecular reaction systems. Inputs to the software include converged electronic structure computations performed by the user using a variety of supported software packages (Gaussian, Molpro, Orca, TeraChem, Q-Chem, Psi4). The software outputs high-pressure limit rate coefficients and pressure-dependent phenomenological rate coefficients, as well as computed thermodynamic properties (enthalpy, entropy, and constant pressure heat capacity) with added energy corrections. Some of the key features of Arkane include treatment of 1D, 2D or ND hindered internal rotation modes, treatment of free internal rotation modes, quantum tunneling effect consideration, transition state theory (TST) and Rice-Ramsperger-Kassel-Marcus (RRKM) rate coefficient computations, master equation solution with four implemented methods, inverse-Laplace transform of high-pressure limit rate coefficients into the energy domain, energy corrections based on bond-additivity or isodesmic reactions, automated and efficient PES exploration, and PES sensitivity analysis. The present work describes the design of Arkane, how it should be used, and refers to the theory that it employs. Arkane is distributed via the RMG-Py software suite (https://github.com/ReactionMechanismGenerator/RMG-Py).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Low Temperature Dynamic Polaron Liquid in a Manganite Exhibiting Colossal Magnetoresistance

Polarons - fermionic charge carriers bearing a strong companion lattice deformation - exhibit a natural tendency for self-localization due to the recursive interaction between electrons and the lattice. While polarons are ubiquitous in insulators, how they evolve in transitions to metallic and superconducting states in quantum materials remains an open question. Here, we use resonant inelastic x-ray scattering to track the electron-lattice coupling in the colossal magneto-resistive bi-layer manganite La 1.2 Sr 1.8 Mn 2 O 7 across its metal-to-insulator transition. The response in the insulating high-temperature state features harmonic emissions of a dispersionless oxygen phonon at small energy transfer. Additionally, upon cooling into the metallic state, we observe a drastic redistribution of spectral weight from the region of these harmonic emissions to a broad high energy continuum. In concert with theoretical calculations, we show that this evolution implies a shift in electron-lattice coupling from static to dynamic lattice distortions that leads to a distinct polaronic ground state in the low temperature metallic phase - a dynamic polaron liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1974

Computer programs for pressurization (RAMP) and pressurized expulsion from a cryogenic liquid propellant tank

An analysis to predict the pressurant gas requirements for the discharge of cryogenic liquid propellants from storage tanks is presented, along with an algorithm and two computer programs. One program deals with the pressurization (ramp) phase of bringing the propellant tank up to its operating pressure. The method of analysis involves a numerical solution of the temperature and velocity functions for the tank ullage at a discrete set of points in time and space. The input requirements of the program are the initial ullage conditions, the initial temperature and pressure of the pressurant gas, and the time for the expulsion or the ramp. Computations are performed which determine the heat transfer between the ullage gas and the tank wall. Heat transfer to the liquid interface and to the hardware components may be included in the analysis. The program output includes predictions of mass of pressurant required, total energy transfer, and wall and ullage temperatures. The analysis, the algorithm, a complete description of input and output, and the FORTRAN 4 program listings are presented. Sample cases are included to illustrate use of the programs.

Masters, P. A.↗

NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗

NASA NTRS2010

Interpreting Space-Mission LET Requirements for SEGR in Power MOSFETs

A Technology Computer Aided Design (TCAD) simulation-based method is developed to evaluate whether derating of high-energy heavy-ion accelerator test data bounds the risk for single-event gate rupture (SEGR) from much higher energy on-orbit ions for a mission linear energy transfer (LET) requirement. It is shown that a typical derating factor of 0.75 applied to a single-event effect (SEE) response curve defined by high-energy accelerator SEGR test data provides reasonable on-orbit hardness assurance, although in a high-voltage power MOSFET, it did not bound the risk of failure.

Lauenstein, J. M.↗

DOE OSTI2023

Tracking Photochemical and Photophysical Processes for Solar Energy Conversion Via Multidimensional Visible and Vibrational Spectroscopic Methods

This project was motivated by an overarching goal to elucidate the mechanism of energy and electron transfer that governs the efficient charge separation in photosystem I (PSI) complexes. PSI is a natural light harvesting complex that drives oxygenic photosynthesis in plants, algae, and cyanobacteria. It uses ~300 tightly packed chlorophylls (Chls) to absorb photons, transfer the excitation energy to the reaction center (RC), and generate a charge separated state with near unity quantum efficiency (QE). A better understanding of the mechanism of energy transfer and charge separation in PSI is required for understanding the high QE of natural light harvesting complexes, and it could lead to the further development of artificial photosynthetic systems for solar energy conversion. We applied two-dimensional electronic spectroscopy (2DES) to different cyanobacterial photosystem I complexes to map energy transfer pathways to gain insight into the efficient light harvesting of PSI. We interpreted the 2DES spectra through a global analysis procedure, finding two ultrafast equilibration processes involving red-shifted Chl states. The analysis procedure is general and can be readily applied to other natural and artificial light harvesting systems. In addition to investigating PSI complexes, we also performed measurements on model systems to establish general data analysis procedures for interpreting 2D spectra.

14 SOLAR ENERGY↗

NASA NTRS1993

A renormalization group analysis of two-dimensional magnetohydrodynamic turbulence

The renormalization group (RNG) method is used to study the physics of two-dimensional (2D) magnetohydrodynamic (MHD) turbulence. It is shown that, for a turbulent magnetofluid in two dimensions, no RNG transformation fixed point exists on account of the coexistence of energy transfer to small scales and mean-square magnetic flux transfer to large scales. The absence of a fixed point renders the RNG method incapable of describing the 2D MHD system. A similar conclusion is reached for 2D hydrodynamics, where enstrophy flows to small scales and energy to large scales. These analyses suggest that the applicability of the RNG method to turbulent systems is intrinsically limited, especially in the case of systems with dual-direction transfer.

Liang, Wenli Z.↗

NASA NTRS1976

Researches on interactions of satellite-speed helium atoms with aluminum and quartz surfaces

Three major areas were experimentally studied: (1) energy transfer in collisions of satellite-speed (700 m/sec) helium atoms with a cleaned satellite-type aluminum surface was investigated using the molecular-beam technique. Spatial and energy distributions of reflected helium atoms were measured and analyzed, (2) The gross accommodation coefficient for a satellite-speed (7000 m/sec) helium beam entering a 2-inch-diameter aluminum spherical cavity was determined by measuring the exit velocity distribution of the leaving helium atoms using a metastable time-of-flight method. Results indicate that the 7000-m/sec satellite-speed helium atoms entering the cavity gain full accommodation with the room-temperature inner surface of the sphere through a large number of collisions before leaving the spherical cavity; and (3) the feasibility of producing a satellite-speed atomic hydrogen beam by arc-heating, for use in studies of interactions of satellite-surfaces with hydrogen atoms under laboratory conditions, was investigated. It was found that a stable arc-heated molecular hydrogen beam can be obtained using the arc-heater, and that a partially dissociated hydrogen beam can be produced. Photographs of laboratory equipment are shown.

Liu, S. M.↗

NASA NTRS1981

Closed-circulation system for motel hot water--Savannah, Georgia

Inexpensive guy wires support roof-mounted solar-energy collectors. Mounting system withstands 120 mph winds with no roof penetrations. Collectors circulate 50 percent ethylene glycol solution eliminating need for drain system for freeze protection. Heat exchanger transfers energy to domestic hot water which heats to 140 F.

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