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At least 919 records · Page 51

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DOE OSTI2022

On the use of vibronic coherence to identify reaction coordinates for ultrafast excited-state dynamics of transition metal-based chromophores

In this study, the question of whether one can use information from quantum coherence as a means of identifying vibrational degrees of freedom that are active along an excited-state reaction coordinate is discussed. Specifically, we are exploring the notion of whether quantum oscillations observed in single-wavelength kinetics data exhibiting coherence dephasing times that are intermediate between that expected for either pure electronic or pure vibrational dephasing are vibronic in nature and therefore may be coupled to electronic state-to-state evolution. In the case of a previously published Fe(ιι) polypyridyl complex, coherences observed subsequent to 1 A 1 → 1 MLCT excitation were linked to large-amplitude motion of a portion of the ligand framework; dephasing times on the order of 200–300 fs suggested that these degrees of freedom could be associated with ultrafast (~100 fs) conversion from the initially formed MLCT excited state to lower-energy, metal-centered ligand-field excited state(s) of the compound. Incorporation of an electronically benign but sterically restrictive Cu(ι) ion into the superstructure designed to interfere with this motion yielded a compound exhibiting a ~25-fold increase in the compound’s MLCT lifetime, a result that was interpreted as confirmation of the initial hypothesis. However, new data acquired on a different chemical system – Cr(acac') 3 (where acac' represents various derivatives of acetylacetonate) – yielded results that call into question this same hypothesis. Coherences observed subsequent to 4 A 2 → 4 T 2 ligand-field excitation on a series of molecules implicated similar vibrational degrees of freedom across the series, but exhibited dephasing times ranging from 340 fs to 2.5 ps without any clear correlation to the dynamics of excited-state evolution in the system. Taken together, the results obtained on both of these chemical platforms suggest that while identification of coherences can indeed point to degrees of freedom that should be considered as candidate modes for defining reaction trajectories, our understanding of the factors that determine the interplay across coherences, dephasing times, and electronic and geometric structure is insufficient at the present time to view this parameter as a robust metric for differentiating active versus spectator modes for ultrafast dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Regularizing the r-mode Problem for Nonbarotropic Relativistic Stars

We present results for r-modes of relativistic nonbarotropic stars. We show that the main differential equation, which is formally singular at lowest order in the slow-rotation expansion, can be regularized if one considers the initial value problem rather than the normal mode problem. However, a more physically motivated way to regularize the problem is to include higher order terms. This allows us to develop a practical approach for solving the problem and we provide results that support earlier conclusions obtained for uniform density stars. In particular, we show that there will exist a single r-mode for each permissible combination of 1 and m. We discuss these results and provide some caveats regarding their usefulness for estimates of gravitational-radiation reaction timescales. The close connection between the seemingly singular relativistic r-mode problem and issues arising because of the presence of co-rotation points in differentially rotating stars is also clarified.

Lockitch, Keith H.↗

NASA NTRS2017

Structure and Evolution of the Lunar Interior

Early in its evolution, the Moon underwent a magma ocean phase leading to its differentiation into a feldspathic crust, cumulate mantle, and iron core. However, far from the simplest view of a uniform plagioclase flotation crust, the present-day crust of the Moon varies greatly in thickness, composition, and physical properties. Recent significant improvements in both data and analysis techniques have yielded fundamental advances in our understanding of the structure and evolution of the lunar interior. The structure of the crust is revealed by gravity, topography, magnetics, seismic, radar, electromagnetic, and VNIR remote sensing data. The mantle structure of the Moon is revealed primarily by seismic and laser ranging data. Together, this data paints a picture of a Moon that is heterogeneous in all directions and across all scales, whose structure is a result of its unique formation, differentiation, and subsequent evolution. This brief review highlights a small number of recent advances in our understanding of lunar structure.

interior↗

NASA NTRS1977

Calculations of the effects of angular momentum on the early evolution of Jupiter

Early phases in the evolutionary development of a rotating cloud of gas and dust are investigated to determine whether physically reasonable initial conditions are likely to produce a planet-satellite system with the values of specific orbital angular momentum currently observed for Jupiter and its inner satellites. Spherically symmetric computations of Jupiter's evolutionary history are reviewed, and transport of angular momentum is considered along with evolutionary sequences of individual differentially rotating models with decreasing values of equatorial radius. The problem of accounting for the present specific orbital angular momenta of Jupiter and its regular satellites is examined qualitatively, and a range of possible angular-momentum distributions in an initially tidally unstable cloud is assessed. The results show that particular physically plausible angular-momentum distributions, which could either be established as initial conditions or be caused by angular-momentum transport, will lead to favorable situations for the formation of a central planet and a surrounding rotating cloud with specific angular momentum comparable to that of the regular satellites.

Bodenheimer, P.↗

NASA NTRS2015

Omics Research on the International Space Station

The International Space Station (ISS) is an orbiting laboratory whose goals include advancing science and technology research. Completion of ISS assembly ushered a new era focused on utilization, encompassing multiple disciplines such as Biology and Biotechnology, Physical Sciences, Technology Development and Demonstration, Human Research, Earth and Space Sciences, and Educational Activities. The research complement planned for upcoming ISS Expeditions 45&46 includes several investigations in the new field of omics, which aims to collectively characterize sets of biomolecules (e.g., genomic, epigenomic, transcriptomic, proteomic, and metabolomic products) that translate into organismic structure and function. For example, Multi‐Omics is a JAXA investigation that analyzes human microbial metabolic cross‐talk in the space ecosystem by evaluating data from immune dysregulation biomarkers, metabolic profiles, and microbiota composition. The NASA OsteoOmics investigation studies gravitational regulation of osteoblast genomics and metabolism. Tissue Regeneration uses pan‐omics approaches with cells cultured in bioreactors to characterize factors involved in mammalian bone tissue regeneration in microgravity. Rodent Research‐3 includes an experiment that implements pan‐omics to evaluate therapeutically significant molecular circuits, markers, and biomaterials associated with microgravity wound healing and tissue regeneration in bone defective rodents. The JAXA Mouse Epigenetics investigation examines molecular alterations in organ specific gene expression patterns and epigenetic modifications, and analyzes murine germ cell development during long term spaceflight. Lastly, Twins Study ("Differential effects of homozygous twin astronauts associated with differences in exposure to spaceflight factors"), NASA's first foray into human omics research, applies integrated analyses to assess biomolecular responses to physical, physiological, and environmental stressors associated with spaceflight.

Love, John↗

NASA NTRS1981

A physical approach to the numerical treatment of boundaries in gas dynamics

Two types of boundaries are considered: rigid walls, and artificial (open) boundaries which were arbitrarily drawn somewhere across a wider flow field. A set of partial differential equations (typically, the Euler equations) has an infinite number of solutions, each one defined by a set of initial and boundary conditions. The initial conditions remaining the same, any change in the boundary conditions will produce a new solution. To pose the problem well, a necessary and sufficient number of boundary conditions are prescribed.

Moretti, G.↗

DOE OSTI2023

Low temperature tetragonal polymorph of CaZrF 6

A new tetragonal polymorph of CaZrF 6 can be prepared by high energy ball milling of a CaF 2 /ZrF 4 mixture, followed by heat treatment at 325 °C. This polymorph is thermodynamically stable with respect to the well-known cubic form at low temperatures. However, it readily transforms to the cubic form on heating above ~400 °C. The tetragonal (β) CaZrF 6 is not isostructural with any previously known alkaline earth AZrF 6 phase. Unlike the cubic form, which shows strong negative thermal expansion over a wide temperature range, the tetragonal form displays positive thermal expansion in all directions (100–400 K: α l ~ +17 × 10 –6 K –1 and +13 × 10 –6 K –1 along the a- and c-axes, respectively).

36 MATERIALS SCIENCE↗

DOE OSTI2021

NEURAL NETWORK FOR COHERENT DIFFRACTION IMAGE INVERSION

A deep neural network model plus automatic differentiation is developed for retrieving phase information from 3D coherent diffraction images. The model is implemented using Tensorflow and the training dataset is generated using physics-based atomistic simulations. Custom codes are written to handle the resampling of diffraction images to oversampling ratios appropriate for the neural network model.

CHAN, HENRY↗

DOE OSTI2023

High-Performance Electron Sources: Numerical Methods and Beam Dynamics at the Precision Frontier

Electron sources have a wide range of applications and there are many stakeholders that express continuing need for improvements and performance enhancements. Whether we consider ultra-cold, high-brightness, high-charge or high-average current source needs, there are some common themes from the point of view of the beam dynamics involved. These are the following ones: ability to model accurately the emission processes, including the presence of often complicated cathode and other boundary surfaces with a wide range of spatial scales; ability to deal accurately and efficiently with a large number of particles interacting pair-wise, including the stochastic part of these interactions with a wide range of spatial scales; and ability to propagate the particle distributions in time, including collisions with a wide range of temporal scales. These tasks require high precision and accuracy since the goal is usually generation, transport and preservation of very high-quality beams. This grant addressed one of the rem

43 PARTICLE ACCELERATORS↗

NASA NTRS1972

Analytic partial derivatives for estimating low-thrust parameters.

Analytic partial derivatives for estimating orbital low-thrust parameters via differential correction are developed and compared with two different numerical methods. The formulation is independent of the particular thrust model used and is applicable to all physically possible elliptic orbits. The starting point for the development is the set of variational equations of the elliptic orbital elements in the form due to Lagrange. The first time derivatives of the elements are transformed to derivatives with respect to the space variable, true anomaly, and integrated to first order in closed form in a straightforward general perturbations approach, with one exception: particular attention is given to the mean anomaly as influenced by thrust perturbations in the semimajor axis so that the complete first-order effect is included. The partials of the elements are then taken with respect to any given thrust parameter. Two comparisons are made with numerical methods for computing these thrust partials: numerical quotients and numerical integration of the variational equations for thrust.

Cunningham, G. W.↗

NASA NTRS1973

Gravitation

This textbook on gravitation physics (Einstein's general relativity or geometrodynamics) is designed for a rigorous full-year course at the graduate level. The material is presented in two parallel tracks in an attempt to divide key physical ideas from more complex enrichment material to be selected at the discretion of the reader or teacher. The full book is intended to provide competence relative to the laws of physics in flat space-time, Einstein's geometric framework for physics, applications with pulsars and neutron stars, cosmology, the Schwarzschild geometry and gravitational collapse, gravitational waves, experimental tests of Einstein's theory, and mathematical concepts of differential geometry.

Misner, C. W.↗

NASA NTRS1974

COMOC: Three dimensional boundary region variant, programmer's manual

The three-dimensional boundary region variant of the COMOC computer program system solves the partial differential equation system governing certain three-dimensional flows of a viscous, heat conducting, multiple-species, compressible fluid including combustion. The solution is established in physical variables, using a finite element algorithm for the boundary value portion of the problem description in combination with an explicit marching technique for the initial value character. The computational lattice may be arbitrarily nonregular, and boundary condition constraints are readily applied. The theoretical foundation of the algorithm, a detailed description on the construction and operation of the program, and instructions on utilization of the many features of the code are presented.

Orzechowski, J. A.↗

NASA NTRS1975

Supernova 1972e in NGC 5253

Absolute energy distributions of the Type I supernova 1972e in NGC 5253 extending to about 700 days after maximum light have been obtained. A physical model of the expanding envelope, based on the identification of the feature at 6550 A with H-alpha is proposed. It consists of a differentially expanding atmosphere, with electron density ranging from 10 billion near maximum light to about 10 million 340 days later, illuminated by a photosphere with temperature in the range from 10,000 K to 7000 K. Under these conditions, the identifications of Ca II 8600-A, H, and K lines, the Na D lines, and the Mg I b lines forming P Cygni lines are quite plausible. More than 200 days after maximum, the spectrum is dominated by four features between 4200 and 5500 A. Three of these four features match the blended emissions from over 100 Fe II forbidden lines. If this identification is correct, the envelope requires about 0.01 solar mass of iron, which corresponds to an Fe/H ratio about 20 times higher than the cosmic abundance. Possible identifications of the fourth feature with the Mg I 4571-A line or permitted lines of Fe II are also discussed.

Kirshner, R. P.↗

NASA NTRS1977

The Soviet-American Conference on Cosmochemistry of the Moon and Planets, Part 1

The basic goal of the conference was consideration of the origin of the planets of the solar system, based on the physical and chemical data obtained by study of the material of the moon and planets. Papers at the conference were presented in the following sessions: (1) Differentiation of the material of the moon and planets; (2) The thermal history of the moon; (3) Lunar gravitation and magnetism; (4) Chronology of the moon, planets, and meteorites; (5) The role of exogenic factors in the formation of the lunar surface; (6) Cosmochemical hypotheses about the origin and evolution of the moon and planets; and (7) New data about the planets Mercury, Venus, Mars, and Jupiter.

Pomeroy, J. H.↗

NASA NTRS1984

Numerical modeling of turbulent flow

Three dimensional combustor calculations are currently stretching the computer hardware capabilities and the computing budgets of gas turbine manufacturers. One of the main reasons for this relates to the large number of complex physical processes occurring in the combustor. Airflow, fuel spray, reaction kinetics, flame radiation, and not the least of which, turbulence must be modeled and the related differential equations solved. Discussions in this conference will address methods to improve the accuracy of combustor flow field calculations and methods to speed the convergence of the modeled equations. This report will focus on aspects of merging these two new technologies. The improved accuracy discretization schemes have a negative impact on the speed of convergence of the modeled equations that the improved solution algorithms may not overcome. A description of the causes of this problem and potential solutions will be examined.

Claus, R. W.↗

NASA NTRS1993

Phase transitions and 2D spherical convection in a large icy satellite

Three ice phase transitions, based on experimental and theoretical results, were incorporated into a 2D spherical convection model. These phase transitions are the exothermic Ice 1-2, the endothermic Ice 2-6, and the exothermic Ice 6-8 phase transitions. The fluid is assumed isoviscous and the anelastic liquid formulation was used. The object is an icy satellite whose physical characteristics resemble those of Ganymede or Callisto. Structural models, similar to those of Mueller and McKinnon, with different core sizes, i.e. with different degree of differentiation were studied. The shells, i.e. the mantle of the satellite, is heated both internally and from below to account for the decaying radiogenic heating and the heat flow from the solid core. The lower boundary of the mantle is rigid and isothermal, the upper boundary is isothermal. Calculations with rigid and shear stress free upper boundary are carried out in order to assess the role of the different boundary conditions. Two different Rayleigh numbers, depending on the assumed value of the viscosity, were used in the calculations and the thermal evolution of the satellite was studied. The suit of calculations presented demonstrates that phase transition cannot be ignored when the thermal evolution of a large icy satellite has to be studied. The importance of the construction of the realistic phase diagram for ice was also documented. On the other hand the degree of differentiation, simulated with the structures with different core's radius does not seem to drastically influence the overall behavior of the convective activity. Within the limits of our simulations, the post-accretional evolution seems to be independent on the degree of primordial differentiation.

Forni, O.↗

NASA NTRS1994

Gradient drift eigenmodes in the equatorial electrojet

The problem of kilometer-scale irregularities in the daytime equatorial electrojet is revisited by means of an eigenmode analysis of the gradient drift instability. Realistic physical parameters are used, including the modeled altitude variations of ion and electron collision frequencies and mobilities. The full fourth-order system of two coupled differential equations (each of second order) for the denisty and electrostatic potential perturbations is solved numerically by a relaxation technique. Under some approximations, the fourth-order system can be shown to reduce to a second-order differential equation for the perturbed potential or density. The latter is solved using a shooting technique and provides initial guesses for numerical solutions to the full problem. It is shown that the linear growth rate peaks for kilometer-scale waves, contrary to the findings of recent initial-value studies. This occurs because the equilibrium velocity shear is much more effective as a damping mechanism for short-wavelength modes than it is for the longer, kilometer-scale modes. These results provide a natural qualitative explanation for the observed dominance of kilometer-scale structures in the daytime electrojet spectrum.

Wang, X.-H.↗

NASA NTRS1985

Introduction to Nuclear Magnetic Resonance

The purpose of this paper is to try to give a short overview of what the status is on nuclear magnetic resonance (NMR). It's a subject where one really has to spend some time to look at the physics in detail to develop a proper working understanding. I feel it's not appropriate to present to you density matrices, Hamiltonians of all sorts, and differential equations representing the motion of spins. I'm really going to present some history and status, and show a few very simple concepts involved in NMR. It is a form of radio frequency spectroscopy and there are a great number of nuclei that can be studied very usefully with the technique. NMR requires a magnet, a r.f. transmitter/receiver system, and a data acquisition system.

Manatt, Stanley L.↗