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NASA NTRS1995

Astronomical Problems and Laboratory Solutions

Studying the chemical and isotopic composition of interstellar ice and dust provides insight into the composition and chemical history of the solid bodies in the solar nebula and the nature of the material subsequently brought into the inner part of the solar system by comets and meteorites. It is now possible to probe the composition of these microscopic interstellar particles (some hundreds of light years away), thanks to substantial progress in two areas: astronomical spectroscopic techniques in the middle-infrared, the spectral region most diagnostic of composition; and laboratory simulations which realistically reproduce the critical conditions in various interstellar environments. High quality infrared spectra of many different astronomical sources, some associated with dark molecular clouds, and others in the diffuse interstellar medium (DISM) are now available. What comparisons of these spectra with laboratory spectra tell us about the complex organic components of these materials is the subject of this talk. Most interstellar material is concentrated in large molecular clouds where simple molecules are formed by gas phase and dust grain surface reactions. Gaseous species (except H2) striking the cold (10K) dust will stick, forming an icy grain mantle. This accretion, coupled with energetic particle bombardment and UV photolysis, will produce a complex chemical mixture containing volatile, non-volatile, and isotopically fractionated species. One can compare spectra of the diffuse and dense interstellar medium with the spectra of analogs produced in the laboratory under conditions which mimic those in these different environments. In this way one can determine the composition and abundances of the major constituents present and place general constraints on the types and relative abundances of organics coating the grains. Ices in dense clouds contain H2O, CH3OH, CO, perhaps some NH3 and H2CO, as well as nitriles and ketones or esters. there is some evidence that the later, more complex species, are also present on the grains in the DISM. The evidence for these materials, in addition to carbon rich materials such as amorphous carbon, microdiamonds, and polycyclic aromatic hydrocarbons will be reviewed and the possible connection with meteoritic organics will be discussed.

Allamandola, L. J.↗

DOE OSTI2024

Structure preserving and energy dissipative contact approaches for implicit dynamics

In this work, several structure preserving and energy dissipative contact approaches are proposed and evaluated. The time integration schemes considered are general with regard to the version of constraint type, but here the emphasis was on mortar contact. The proposed mortar contact approach conserves both linear and angular momentum for mortar contact in a novel way. The proposed time integration scheme can conserve energy or provide strict contact dissipation. In addition, the proposed scheme enforces both gap constraints and gap velocity constraints (i.e., persistency). Using a midstep time integrator often causes energy dissipation during initial impact, here this energy can be recovered in a novel way. Enforcing the gap velocity constraint mitigates the contact chatter of the contact pressure and nodes in many problems. Whereas some approaches enforce the persistency condition and gap constraints simultaneously during the solution of the equations of motion (EOM) requiring multipliers for both constraints included in the equation set, here the gap constraint is solved through the equations of motion and the persistency condition is satisfied in the time integration scheme by the velocity update after the equations of motion. It is shown that this approach is strictly dissipative in that a plastic contact condition can be achieved. Analogous to a coefficient of restitution for rigid bodies, any dissipated energy can then be returned upon release if energy conservation is desired. Structure preserving methods are good for long-time dynamics simulations and energy conserving and strictly dissipative methods can overcome stability issues associated with standard time integration algorithms such as the Newmark method.

42 ENGINEERING↗

NASA NTRS1990

Development of BEM for ceramic composites

Details on the progress made during the first three years of a five-year program towards the development of a boundary element code are presented. This code was designed for the micromechanical studies of advance ceramic composites. Additional effort was made in generalizing the implementation to allow the program to be applicable to real problems in the aerospace industry. The ceramic composite formulations developed were implemented in the three-dimensional boundary element computer code BEST3D. BEST3D was adopted as the base for the ceramic composite program, so that many of the enhanced features of this general purpose boundary element code could by utilized. Some of these facilities include sophisticated numerical integration, the capability of local definition of boundary conditions, and the use of quadratic shape functions for modeling geometry and field variables on the boundary. The multi-region implementation permits a body to be modeled in substructural parts; thus dramatically reducing the cost of the analysis. Furthermore, it allows a body consisting of regions of different ceramic matrices and inserts to be studied.

Henry, D. P.↗

NASA NTRS1958

Hypersonic Flight and the Re-Entry Problem: The Twenty-First Wright Brothers Lecture

Up to this point the discussion of the problems of rocket vehicles has been confined to the effects of phenomena which have in the past been important ones for lower speed aircraft and will continue to be important for aircraft of all speeds. Now with considerable extension of both speed and altitude, other phenomena also become important. The nature of some problems will be altered, as a result, and new problems, of course, will be encountered. First, it is well to note that our interest in bluff bodies for ballistic vehicles in particular, and in rounded-nosed bodies generally, has changed our emphasis in aerodynamics. The detached bow waves which occur with such bodies at high supersonic speeds complicate the calculations of the flow-field characteristics. In the present period, much attention is being given to such studies. In addition, at the very high altitudes attained by most of the rocket-craft, the mean free path of air molecules can be of the same order, or long, compared to the dimensions of the vehicles. Thus, slip-flow and free-molecule-flow studies are of interest, particularly for satellite vehicles." The aerodynatnicist must deal with air having unfamiliar states and properties. Second, at hypersonic speeds where, for example, air is greatly decelerated, it may undergo considerable change in composition, the degree of change depending upon many factors. Dissociation of oxygen and nitrogen molecules can occur and, in addition, thermal ionization of many of the constituents. It is naturally to be expected that the convective heat transfer will, as a result, be altered from what it was for the "perfect" gas, and this has been the subject of much recent research effort. Moreover, the decelerated gas becomes capable of radiating energy and the radiative heat transfer must generally be considered for hypersonic vehicles, particularly for long-range ballistic rockets. It is not only the aerodynamic heating problems that are affected. The fact that at very high air temperature the gas becomes electrically conductive introduces new problems in radio wave transmission and reception. In addition, a conducting gas flow can, of course, be influenced by a magnetic field. The study of such flows, which has been termed "magneto gas dynamics," is still in too primitive a state to indicate how important a role it can play, but many interesting possibilities suggest themselves. Third, our experience with airplanes powered by air-breathing engines has naturally been restricted to the stratosphere, or lower. Our ignorance increases with altitude. For rockets, literally, "the sky's the limit," and it is not surprising that a great emphasis has now been placed on obtaining a more thorough understanding of the whole atmosphere. These studies are not aimed at an understanding of the chemical and physical characteristics alone, but also of the occurrence of high-energy particles, from meteors to cosmic rays, and the nature of the problems they will promote.

Wright Brother↗

DOE OSTI2022

An assessment of generating quasi-static magnetic fields using laser-driven “capacitor” coils

Over the previous decade, numerous experiments have been performed using a laser to drive a strong, quasi-static magnetic field. Field strength and energy density measurements of these experiments have varied by many orders of magnitude, painting a confusing picture of the effectiveness of these laser-driven coils (LDCs) as tools for generating consistent fields. At the higher end of the field energy spectrum, kilotesla field measurements have been used to justify future experimental platforms, theoretical work, and inertial confinement fusion concepts. In this paper, we present the results from our own experiments designed to measure magnetic fields from LDCs as well as a review of the body of experiments that have been undertaken in this field. Here, we demonstrate how problems with prior diagnostic analyses have led to overestimations of the magnetic fields generated from LDCs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1988

A unified process for systems identification based on performance assessment

Many modern spacecraft are complex multi-body dynamic systems where the bodies are connected by several active control systems for pointing and isolation. Mission requirements indicate that many structural modes and possibly some nonlinear effects will require characterization. Thus, even characterization at the subsystem level will become more difficult than usual. System level characterization difficulties will be compounded by the fact that only limited ground testing will be possible on the full up system, and flight testing will be restricted by an extremely limited measurements set. The object of the present discussion is the application of matrix majorant theory to the problem of assessing dynamic system performance when knowledge of the system is uncertain. We show how majorants provide an effective tool to relate required performance output to system identification test quality in terms of residual uncertainty in input-output relations, parameter values, nonlinearities, and interactions. The underlying machinery consists of the block-norm matrix which is a nonnegative matrix each of whose elements is the norm of a block of a suitably partitioned matrix. A matrix which bounds the block-norm matrix in the sense of nonnegative matrices, i.e., element by element is known as a majorant.

Hyland, C.↗

DOE OSTI2022

Classical and quantum evolution in a simple coherent neutrino problem

The extraordinary neutrino flux produced in extreme astrophysical environments like the early Universe, core-collapse supernovae and neutron star mergers may produce coherent quantum neutrino oscillations on macroscopic length scales. The Hamiltonian describing this evolution can be mapped into quantum spin models with all-to-all couplings arising from neutrino-neutrino forward scattering. To date many studies of these oscillations have been performed in a mean-field limit where the neutrinos time evolve in a product state. In this paper we examine a simple two-beam model evolving from an initial product state and compare the mean-field and many-body evolution. The symmetries in this model allow us to solve the real-time evolution for the quantum many-body system for hundreds or thousands of spins, far beyond what would be possible in a more general case with an exponential number (2 N ) of quantum states. We compare mean-field and many-body solutions for different initial product states and ratios of one- and two-body couplings, and find that in all cases in the limit of infinite spins the mean-field (product state) and many-body solutions coincide for simple observables. This agreement can be understood as a consequence of the fact that the typical initial condition represents a very local but dense distribution about a mean energy in the spectrum of the Hamiltonian. We explore quantum information measures like entanglement entropy and purity of the many-body solutions, finding intriguing relationships between the quantum information measures and the dynamical behavior of simple physical observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2017

Mission Design and Optimal Asteroid Deflection for Planetary Defense

Planetary defense is a topic of increasing interest for many reasons, which has been mentioned in "Vision and Voyages for Planetary Science in the Decade 2013-2022''. However, perhaps one of the most significant rationales for asteroid studies is the number of close approaches that have been documented recently. A space mission with a planetary defense objective aims to deflect the threatening body as far as possible from Earth. The design of a mission that optimally deflects an asteroid has different challenges: speed, precision, and system trade-off. This work addresses such issues and develops a fast transcription of the problem that can be implemented into an optimization tool, which allows for a broader trade study of different mission concepts with a medium fidelity. Such work is suitable for a mission?s preliminary study. It is shown, using the fictitious asteroid impact scenario 2017 PDC, that the complete tool is able to account for the orbit sensitivity to small perturbations and quickly optimize a deflection trajectory. The speed in which the tool operates allows for a trade study between the available hardware. As a result, key deflection dates and mission strategies are identified for the 2017 PDC.

Planetary defense↗

NASA NTRS2017

Mission Design and Optimal Asteroid Deflection for Planetary Defense

Planetary defense is a topic of increasing interest for many reasons, which has been mentioned in "Vision and Voyages for Planetary Science in the Decade 2013-2022". However, perhaps one of the most significant rationales for asteroid studies is the number of close approaches that have been documented recently. A space mission with a planetary defense objective aims to deflect the threatening body as far as possible from Earth. The design of a mission that optimally deflects an asteroid has different challenges: speed, precision, and system trade-off. This work addresses such issues and develops a fast transcription of the problem that can be implemented into an optimization tool, which allows for a broader trade study of different mission concepts with a medium fidelity. Such work is suitable for a mission's preliminary study. It is shown, using the fictitious asteroid impact scenario 2017 PDC, that the complete tool is able to account for the orbit sensitivity to small perturbations and quickly optimize a deflection trajectory. The speed in which the tool operates allows for a trade study between the available hardware. As a result, key deflection dates and mission strategies are identified for the 2017 PDC.

Trajectory optimization↗

DOE OSTI2023

Fermionic quantum processing with programmable neutral atom arrays

Simulating the properties of many-body fermionic systems is an outstanding computational challenge relevant to material science, quantum chemistry, and particle physics.-5.4pc]Please note that the spelling of the following author names in the manuscript differs from the spelling provided in the article metadata: D. González-Cuadra, D. Bluvstein, M. Kalinowski, R. Kaubruegger, N. Maskara, P. Naldesi, T. V. Zache, A. M. Kaufman, M. D. Lukin, H. Pichler, B. Vermersch, Jun Ye, and P. Zoller. The spelling provided in the manuscript has been retained; please confirm. Although qubit-based quantum computers can potentially tackle this problem more efficiently than classical devices, encoding nonlocal fermionic statistics introduces an overhead in the required resources, limiting their applicability on near-term architectures. In this work, we present a fermionic quantum processor, where fermionic models are locally encoded in a fermionic register and simulated in a hardware-efficient manner using fermionic gates. We consider in particular fermionic atoms in programmable tweezer arrays and develop different protocols to implement nonlocal gates, guaranteeing Fermi statistics at the hardware level. We use this gate set, together with Rydberg-mediated interaction gates, to find efficient circuit decompositions for digital and variational quantum simulation algorithms, illustrated here for molecular energy estimation. Finally, we consider a combined fermion-qubit architecture, where both the motional and internal degrees of freedom of the atoms are harnessed to efficiently implement quantum phase estimation as well as to simulate lattice gauge theory dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1986

High precision U-PB geochronology and implications for the tectonic evolution of the Superior Province

The underlying mechanisms of Archean tectonics and the degree to which modern plate tectonic models are applicable early in Earth's history continue to be a subject of considerable debate. A precise knowledge of the timing of geological events is of the utmost importance in studying this problem. The high precision U-Pb method has been applied in recent years to rock units in many areas of the Superior Province. Most of these data have precisions of about + or - 2-3 Ma. The resulting detailed chronologies of local igneous development and the regional age relationships furnish tight constraints on any Archean tectonic model. Superior province terrains can be classified into 3 types: (1) low grade areas dominated by meta-volcanic rocks (greenstone belts); (2) high grade, largely metaplutonic areas with abundant orthogneiss and foliated to massive I-type granitoid bodies; and (3) high grade areas with abundant metasediments, paragneiss and S-type plutons. Most of the U-Pb age determinations have been done on type 1 terrains with very few having been done in type 3 terrains. A compilation of over 120 ages indicates that the major part of igneous activity took place in the period 2760-2670 Ma, known as the Kenoran event. This event was ubiquitous throughout the Superior Province.

Davis, D. W.↗

NASA NTRS1993

Using emergent order to shape a space society

A fast-growing movement in the scientific community is reshaping the way that we view the world around us. The short-hand name for this movement is 'chaos'. Chaos is a science of the global, nonlinear nature of systems. The center of this set of ideas is that simple, deterministic systems can breed complexity. Systems as complex as the human body, ecology, the mind or a human society. While it is true that simple laws can breed complexity, the other side is that complex systems can breed order. It is the latter that I will focus on in this paper. In the past, nonlinear was nearly synonymous with unsolvable because no general analytic solutions exist. Mathematically, an essential difference exists between linear and nonlinear systems. For linear systems, you just break up the complicated system into many simple pieces and patch together the separated solutions for each piece to form a solution to the full problem. In contrast, solutions to a nonlinear system cannot be added to form a new solution. The system must be treated in its full complexity. While it is true that no general analytical approach exists for reducing a complex system such as a society, it can be modeled. The technical involves a mathematical construct called phase space. In this space stable structures can appear which I use as analogies for the stable structures that appear in a complex system such as an ecology, the mind or a society. The common denominator in all of these systems is that they rely on a process called feedback loops. Feedback loops link the microscopic (individual) parts to the macroscopic (global) parts. The key, then, in shaping a space society, is in effectively using feedback loops. This paper will illustrate how one can model a space society by using methods that chaoticists have developed over the last hundred years. And I will show that common threads exist in the modeling of biological, economical, philosophical, and sociological systems.

Graps, Amara L.↗

NASA NTRS2023

Perspectives on User Engagement of Satellite Earth Observation for Water Quality Management

The management and governance of our surface waters is core to life and prosperity on our planet. However, monitoring data are not available to many potential users and the disparate nature of water bodies makes consistent monitoring across so many systems difficult. While satellite Earth observation (EO) offers solutions, there are numerous challenges that limit the use of satellite EO for water monitoring. To understand the perceptions of using satellite EO for water quality monitoring, a survey was conducted within academia and the water quality management sector. Study objectives were to assess community understanding of satellite EO water quality data, identify barriers in the adoption of satellite EO data, and analyse trust in satellite EO data. Most (40 %) participants were beginners with little understanding of satellite EO. Participants indicated problems with satellite EO data accessibility (31 %) and interpretability (26 %). Results showed a high level of trust with satellite EO data and higher trust with in-situ EO data. This study highlighted the gap between water science, applied social science, and policy. A transdisciplinary approach to managing water resources is needed to bridge water disciplines and take a key role in areas such as social issues, knowledge brokering, and translation.

water quality↗

NASA NTRS1993

Explicit solution techniques for impact with contact constraints

Modern military aircraft transparency systems, windshields and canopies, are complex systems which must meet a large and rapidly growing number of requirements. Many of these transparency system requirements are conflicting, presenting difficult balances which must be achieved. One example of a challenging requirements balance or trade is shaping for stealth versus aircrew vision. The large number of requirements involved may be grouped in a variety of areas including man-machine interface; structural integration with the airframe; combat hazards; environmental exposures; and supportability. Some individual requirements by themselves pose very difficult, severely nonlinear analysis problems. One such complex problem is that associated with the dynamic structural response resulting from high energy bird impact. An improved analytical capability for soft-body impact simulation was developed.

Mccarty, Robert E.↗

NASA NTRS1944

Heat Transfer in a Turbulent Liquid or Gas Stream

The,theory of heat.transfer from a solid body to a liquid stream could he presented previously** only with limiting assumptions about the movement of the fluid (potential flow, laminar frictional flow). (See references 1, 2, and 3). For turbulent flow, the most important practical case, the previous theoretical considerations did not go beyond dimensionless formulas and certain conclusions as to the analogy between the friction factor and the unit thermal conductance, (See references 4, 5, 6, and 7,) In order to obtain numerical results, an experimental treatment of the problem was resorted to, which gave rise to numerous investigations because of the importance of this problem in many branches of technology. However, the results of these investigations frequently deviate from one another. The experimental results are especially dependent upon the overall dimensions and the specific proportions of the equipment. In the present work, the attempt will be made to develop systematically the theory of the heat transfer and of the dependence of the unit thermal conductance upon shape and dimensions, using as a basis the velocity distribution for turbulent flow set up by Prandtl and Von Karman.

Latzko, H.↗

DOE OSTI2020

A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over the Brillouin zone in band structure calculations, e.g. trapezoidal or Monkhorst-Pack, are not accurate enough for two-electron integrals. This is because their integrands contain multiple singularities over the double integration of the Brillouin zone, which with simple integration methods lead to very inaccurate results. A common approach to this problem has been to replace the Coulomb interaction with a screened Coulomb interaction that removes singularities from the integrands in the two-electron integrals, albeit at the inelegance of having to introduce a screening factor which must precomputed or guessed. Instead of introducing screened Coulomb interactions in an ad hoc way, the method developed in this work derives an effective screened potential using a Filon-like integration approach that is based only on the lattice parameters. This approach overcomes the limitations of traditionally defined screened Coulomb interactions for calculating two-electron integrals, and makes chemistry many-body calculations tractable in periodic boundary conditions. This method has been applied to several systems for which conventional DFT methods do not work well, including the reaction pathways for the addition of H 2 to phenol and Au$^{–}_{20}$ nanoparticle, and the electron transfer of a charge trapped state in the Fe(II) containing mica, annite.

36 MATERIALS SCIENCE↗

NASA NTRS2011

A Collisional Algorithm for Modeling Circumstellar Debris Disks

Many planetary systems harbor circumstellar disks of dust and planetesimals thought to be debris left over from planet formation. These debris disks exhibit a range of morphological features which can arise from the gravitational perturbations of planets. Accurate models of these features, accounting for the interactions of the particles in a disk with each other and with whatever planets they contain, can act as signposts for planets in debris disks that otherwise could not be detected. Such models can also constrain the planet's mass and orbital parameters. Current models for many disks consider the gravitational and radiative effects of the star and planets on the disk, but neglect the morphological consequences of collisional interactions between the planetesimals. Many observed disk features are not satisfactorily explained by the current generation of models. I am developing a new kind of debris disk model that considers both the gravitational shaping of the disk by planets and the inelastic collisions between particles. I will use a hybrid N-body integrator to numerically solve the equations of motion for the particles and planets in the disk. To include the collisional effects, I begin with an algorithm that tests for collisions at each step of the orbit integration and readjusts the velocities of colliding particles. I am adapting this algorithm to the problem at hand by allowing each particle to represent a "swarm" of planetesimals with a range of masses. When the algorithm detects an encounter between swarms, two or three swarms are produced to approximate the range of possible trajectories of the daughter planetesimals. Here I present preliminary results from my collisional algorithm.

Nesvold, Erika↗

DOE OSTI2023

Pitfalls in the n -mode representation of vibrational potentials

Simulations of anharmonic vibrational motion rely on computationally expedient representations of the governing potential energy surface. The n-mode representation (n-MR)—effectively a many-body expansion in the space of molecular vibrations—is a general and efficient approach that is often used for this purpose in vibrational self-consistent field (VSCF) calculations and correlated analogues thereof. In the present analysis, a lack of convergence in many VSCF calculations is shown to originate from negative and unbound potentials at truncated orders of the n-MR expansion. For cases of strong anharmonic coupling between modes, the n-MR can both dip below the true global minimum of the potential surface and lead to effective single-mode potentials in VSCF that do not correspond to bound vibrational problems, even for bound total potentials. The present analysis serves mainly as a pathology report of this issue. Furthermore, this insight into the origin of VSCF non-convergence provides a simple, albeit ad hoc, route to correct the problem by “painting in” the full representation of groups of modes that exhibit these negative potentials at little additional computational cost. Somewhat surprisingly, this approach also reasonably approximates the results of the next-higher n-MR order and identifies groups of modes with particularly strong coupling. The method is shown to identify and correct problematic triples of modes—and restore SCF convergence—in two-mode representations of challenging test systems, including the water dimer and trimer, as well as protonated tropine.

Chemistry↗