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DOE OSTI2024

In situ coherent x-ray scattering reveals polycrystalline structure and discrete annealing events in strongly coupled nanocrystal superlattices

Solution-phase bottom up self-assembly of nanocrystals into superstructures such as ordered superlattices is an attractive strategy to generate functional materials of increasing complexity, including very recent advances that incorporate strong interparticle electronic coupling. While the self-assembly kinetics in these systems have been elucidated and related to the product characteristics, the weak interparticle bonding interactions suggest the superstructures formed could continue to order within the solution long after the primary nucleation and growth have occurred, even though the mechanism of annealing remains to be elucidated. Here, we use a combination of Bragg coherent diffractive imaging and x-ray photon correlation spectroscopy to create real-space maps of supercrystalline order along with a real-time view of the strain fluctuations in aging strongly coupled nanocrystal superlattices while they remain suspended and immobilized in solution. By combining the results, we deduce that the self-assembled superstructures are polycrystalline, initially comprising multiple nucleation sites, and that shear avalanches at grain boundaries continue to increase crystallinity long after growth has substantially slowed. This multimodal approach should be generalizable to characterize a breadth of materials in their native chemical environments, thus extending the reach of high-resolution coherent x-ray characterization to the benefit of a much wider range of physical systems. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗

DOE OSTI2022

Fugu v.0.1

SAND2021-15052 O Fugu provides a common software framework for designing and prototyping algorithms for spiking neuromorphic hardware and compiling to multiple hardware platforms. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Aimone, James↗

DOE OSTI2023

KinCat v.1.0

SAND2024-02099O The software is designed to allow researchers to perform kinetic Monte Carlo (KMC) simulations of catalytic reactions on a 2D lattice. The code is written efficiently to run on a variety of shared memory computing architectures (e.g. GPU, multi-core) and to natively express the full complexity of lateral interactions on reaction rates. The software allows researchers to perform KMC simulations of catalytic reactions on a 2D lattice. It uses parallel shared-memory computing architectures to reduce run-times and allows for simultaneous simulation of multiple independent runs. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Najm, Habib↗

DOE OSTI2022

Analysis of SCALE Criticality and Sensitivity Calculations for Reflected HEU Cylinders [Slides]

The SCALE code package offers multiple nuclear data libraries supporting Monte Carlo transport, with sensitivity and uncertainty methods derived from MC transport solutions. Several libraries are multigroup, which introduce bias differing by system. Previous work has shown poor S/U results in several reflector materials: ICSBEP benchmark HMF-084 was selected to analyze biases and S/U method applicability to a variety of reflectors. Prior and ongoing work found inaccuracies in CSAS and TSUNAMI results, which were further investigated utilizing the HEU-MET-FAST-084 ICSBEP critical benchmark, chosen for its geometrical simplicity and variety of reflector materials. Perturbation of reflector thickness across various reflector materials allowed for an assortment of materials is to be tested swiftly for each sequence and method. Observation was an increasing bias of MG $k_{eff}$ relative to CE, in both direction and magnitude. IFP produced extremely reliable results. >85% of CLUTCH cases were found satisfactory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Multi-package development at Fermilab with Spack

The Spack package manager has been widely adopted in the supercomputing community as a means of providing consistently built on-demand software for the platform of interest. Members of the high-energy and nuclear physics (HENP) community, in turn, have recognized Spack’s strengths, used it for their own projects, and even become active Spack developers to better support HENP needs. Code development in a Spack context, however, can be challenging as the provision of external software via Spack must integrate with the developed packages’ build systems. Spack’s own development features can be used for this task, but they tend to be inefficient and cumbersome. We present a solution pursued at Fermilab called MPD (multi-package development). MPD aims to facilitate the development of multiple Spack-based packages in concert without the overhead of Spack’s own development facilities. In addition, MPD allows physicists to create multiple development projects with an interface that insulates users from the many commands required to use Spack well.

Knoepfel, Kyle James [Fermilab]↗

NASA NTRS1972

Stability of distributed parameter systems.

A theorem is derived for the stability of solutions of general linear partial differential equations. A norm of the state space in the form of multiple integrals over the spatial domain is used for the Liapunov functional. Theorems and lemmas are also given for linear time-invariant constant coefficient distributed parameter systems, a class of nonlinear distributed parameter systems and for others with a Lure-type nonlinearity. The theorem conditions are similar to those known for corresponding ordinary differential equations but with operators replacing matrices.

Park, K. E.↗

NASA NTRS1972

Computation of optimal output-feedback compensators for linear time-invariant systems

The control of linear time-invariant systems with respect to a quadratic performance criterion was considered, subject to the constraint that the control vector be a constant linear transformation of the output vector. The optimal feedback matrix, f*, was selected to optimize the expected performance, given the covariance of the initial state. It is first shown that the expected performance criterion can be expressed as the ratio of two multinomials in the element of f. This expression provides the basis for a feasible method of determining f* in the case of single-input single-output systems. A number of iterative algorithms are then proposed for the calculation of f* for multiple input-output systems. For two of these, monotone convergence is proved, but they involve the solution of nonlinear matrix equations at each iteration. Another is proposed involving the solution of Lyapunov equations at each iteration, and the gradual increase of the magnitude of a penalty function. Experience with this algorithm will be needed to determine whether or not it does, indeed, possess desirable convergence properties, and whether it can be used to determine the globally optimal f*.

Platzman, L. K.↗

NASA NTRS1977

Analysis of the theory of high energy ion transport

Procedures for the approximation of the transport of high-energy ions are discussed on the basis of available data on ion nuclear reactions. A straightahead approximation appears appropriate for space applications. The assumption that the secondary-ion-fragment velocity is equal to that of the fragmenting nucleus is inferior to straightahead theory but is of sufficient accuracy if the primary ions display a broad energy spectrum. An iterative scheme for the solution of the inhomogenous integral transport equations holds promise for practical calculation. A model calculation shows that multiple charged ion fragments penetrate to greater depths in comparison with the free path of a primary heavy ion.

Wilson, J. W.↗

NASA NTRS1982

Study of tethered satellite active attitude control

Existing software was adapted for the study of tethered subsatellite rotational dynamics, an analytic solution for a stable configuration of a tethered subsatellite was developed, the analytic and numerical integrator (computer) solutions for this "test case' was compared in a two mass tether model program (DUMBEL), the existing multiple mass tether model (SKYHOOK) was modified to include subsatellite rotational dynamics, the analytic "test case,' was verified, and the use of the SKYHOOK rotational dynamics capability with a computer run showing the effect of a single off axis thruster on the behavior of the subsatellite was demonstrated. Subroutines for specific attitude control systems are developed and applied to the study of the behavior of the tethered subsatellite under realistic on orbit conditions. The effect of all tether "inputs,' including pendular oscillations, air drag, and electrodynamic interactions, on the dynamic behavior of the tether are included.

Colombo, G.↗

NASA NTRS1983

Theory of hydromagnetic turbulence

The present state of MHD turbulence theory as a possible solar wind research tool is surveyed. The theory is statistical, and does not make statements about individual events. The ensembles considered typically have individual realizations which differ qualitatively, unlike equilibrium statistical mechanics. Most of the theory deals with highly symmetric situations; most of these symmetries have yet to be tested in the solar wind. The applicability of MHD itself to solar wind parameters is highly questionable; yet it has no competitors, as a potentially comprehensive dynamical description. The purpose of solar wind research require sharper articulation. If they are to understand radial turbulent plasma flows from spheres, laboratory experiments and numerical solution of equations of motion may be cheap alternative to spacecraft. If "real life" information is demanded, multiple spacecraft with variable separation may be necessary to go further. The principal emphasis in the theory so far has been on spectral behavior for spatial covariances in wave number space. There is no respectable theory of these for highly anisotropic situations. A rather slow development of theory acts as a brake on justifiable measurement, at this point.

Montgomery, D.↗

NASA NTRS1988

Nonlinear Analysis Of Rotor Dynamics

Study explores analytical consequences of nonlinear Jeffcott equations of rotor dynamics. Section 1: Summary of previous studies. Section 2: Jeffcott Equations. Section 3: Proves two theorems that provide inequalities on coefficients of differential equations and magnitude of forcing function in absence of side force. Section 4: Numerical investigation of multiple-forcing-function problem by introducing both side force and mass imbalance. Section 5: Examples of numberical solutions of complex generalized Jeffcott equation with two forcing functions of different frequencies f1 and f2. Section 6: Boundedness and stability of solutions.Section 7: Concludes report reviewing analytical results and significance.

Day, William B.↗

NASA NTRS1990

Heat Pipe Vapor Dynamics

The dynamic behavior of the vapor flow in heat pipes is investigated at startup and during operational transients. The vapor is modeled as two-dimensional, compressible viscous flow in an enclosure with inflow and outflow boundary conditions. For steady-state and operating transients, the SIMPLER method is used. In this method a control volume approach is employed on a staggered grid which makes the scheme very stable. It is shown that for relatively low input heat fluxes the compressibility of the vapor flow is low and the SIMPLER scheme is suitable for the study of transient vapor dynamics. When the input heat flux is high or the process under a startup operation starts at very low pressures and temperatures, the vapor is highly compressible and a shock wave is created in the evaporator. It is shown that for a wide range of input heat fluxes, the standard methods, including the SIMPLER scheme, are not suitable. A nonlinear filtering technique, along with the centered difference scheme, are then used for shock capturing as well as for the solution of the cell Reynolds-number problem. For high heat flux, the startup transient phase involves multiple shock reflections in the evaporator region. Each shock reflection causes a significant increase in the local pressure and a large pressure drop along the heat pipe. Furthermore, shock reflections cause flow reversal in the evaporation region and flow circulations in the adiabatic region. The maximum and maximum-averaged pressure drops in different sections of the heat pipe oscillate periodically with time because of multiple shock reflections. The pressure drop converges to a constant value at steady state. However, it is significantly higher than its steady-state value at the initiation of the startup transient. The time for the vapor core to reach steady-state condition depends on the input heat flux, the heat pipe geometry, the working fluid, and the condenser conditions. However, the vapor transient time, for an Na-filled heat pipe is on the order of seconds. Depending on the time constant for the overall system, the vapor transient time may be very short. Therefore, the vapor core may be assumed to be quasi-steady in the transient analysis of a heat pipe operation.

Issacci, Farrokh↗

NASA NTRS1994

A PC program to optimize system configuration for desired reliability at minimum cost

High reliability is desired in all engineered systems. One way to improve system reliability is to use redundant components. When redundant components are used, the problem becomes one of allocating them to achieve the best reliability without exceeding other design constraints such as cost, weight, or volume. Systems with few components can be optimized by simply examining every possible combination but the number of combinations for most systems is prohibitive. A computerized iteration of the process is possible but anything short of a super computer requires too much time to be practical. Many researchers have derived mathematical formulations for calculating the optimum configuration directly. However, most of the derivations are based on continuous functions whereas the real system is composed of discrete entities. Therefore, these techniques are approximations of the true optimum solution. This paper describes a computer program that will determine the optimum configuration of a system of multiple redundancy of both standard and optional components. The algorithm is a pair-wise comparative progression technique which can derive the true optimum by calculating only a small fraction of the total number of combinations. A designer can quickly analyze a system with this program on a personal computer.

Hills, Steven W.↗

NASA NTRS1999

Time of Arrival Retrievals on an Oblate Spheroidal Earth

The current National Lightning Detection Network (NLDN) retrieval algorithm is based on a chi sq minimization. This numerical approach finds the lightning ground strike location on an ellipsoidal Earth that optimally agrees with multiple station time of arrival (TOA) measurements and, if available, magnetic bearing data. In addition, an analytic solution for determining lightning ground strike locations on a spherical Earth using only TOA data has been recently introduced. In the current work, a quasi-analytic approach is suggested for determining lightning ground strike locations on an oblate spheroidal Earth by perturbing the spherical model results proposed by Koshak. Latitude, longitude, time, and the associated perturbed quantities are related through terms in a Taylor series. The correction terms may be considered collectively as a vector which may be calculated by an overconstrained inversion. Expressions for the derivatives contained in the Taylor series are given in terms of elliptic integrals.

Solakiewicz, Richard J.↗

NASA NTRS2002

Three-Dimensional Postbuckling Analysis of Curved Beams

Presented here is a method of solving highly flexible curved beam undergoing huge static or quasi-static deformations. A geometrically exact beam theory based on the use of Jaumann stresses and strains and exact coordinate transformation is presented in terms of 17 first-order ordinary differential equations, and a multiple shooting method is used to solve the corresponding nonlinear two-point boundary value problems. The geometrically exact beam theory accounts far large rotations, large displacements, initial curvatures, extensionality, and transverse shear strains. Four examples are used to demonstrate this method, including a rotating clamped-free beam under the influence of gravity and centrifugal forces, an L-frame subjected to an in-plane tip load, a circular arch subjected to a concentrated load, and a clamped-hinged helical spring subjected to an axial displacement. Results show that the combination of the multiple shooting method and the geometrically exact beam theory works very well. Moreover, the obtained numerically exact solutions can be used to verify the accuracy of nonlinear finite element codes for nonlinear analysis of complex structures.

Pai, P. Frank↗

NASA NTRS2003

Recent results in Mars Relay Network planning and scheduing

At different time periods in the future, Mars missions will overlap and previous studies indicate that during such periods existing deep space communication infrastructure will not be able to handle all Mars communication needs. A plausible solution is to perform optimal resource allocation for the Mars relay communication network; a network consisting of multiple surface units and orbiters on Mars and the Deep Space Stations. Unlike direct-to-earth, a relay communication, either in real-time or store-and-forward, can increase network science data return, reduce surface unit's direct-to-earth communication demands, and enable communication even when the surface unit is not facing Earth. It is the objective of this paper to take advantage of the relay operation to efficiently plan and schedule the network communications.

Relay Network planning and scheduling constrained ↗

NASA NTRS2009

Rocketdyne - SE-7 and SE-8 Engines

The 70-pound SE-7 engine is very similar with its two valves, ablative material, a silicon carbide liner, a silicon carbide throat, and overall configuration. There were different wraps. One had a ninety-degree ablative material orientation. That is important because it caused problems with the SE-8, but not for this application. It was not overly stressed. It was a validation of the off-the-shelf application approach. There were two SE-7 engines located on the stage near the bottom. They had their own propellant tanks. That was the application. All it did was give a little bit of gravity by firing to push the propellants to the bottom of the tanks for start or restart. It was not a particularly complicated setup. (See Slides 6 and 7, Appendix F) What had we learned? This was a proven engine in a space environment. There weren't any development issues. Off-the-shelf seemed to work. There were no operational issues, which made the SE-7 very cost-effective. Besides NASA, the customer for this application was the Douglas Aircraft Company. Douglas decided the off-the-shelf idea was cost-effective. With the Gemini Program, the company was McDonnell Aircraft Corporation, which was part of the reason the off-the-shelf idea was applied to the Apollo. (See Slide 8, Appendix F) However, here are some differences between Apollo and Gemini vehicles. For one thing, the Apollo vehicle was really moving at high speed when it re-entered the atmosphere. Instead of a mere 17,000 miles per hour, it was going 24,000 miles per hour. That meant the heat load was four times as high on the Apollo vehicle as on the Gemini craft. Things were vibrating a little more. We had two redundant systems. Apollo was redundant where it could be as much as possible. That was really a keystone or maybe an anchor point for Apollo. We decided to pursue the off-the-shelf approach. However, the prime contractor was a different entity - the North American Space Division. They thought they ought to tune up this off-the-shelf setup. It was a similar off-the-shelf application, but at a higher speed. They wanted to improve it. What they wanted to improve was the material performance of silicon carbide. They were uncomfortable with the cracks they were seeing. They were uncomfortable with the cracks in the throat, and feeling that the environment was a little tougher, that maybe it was going to rattle, perhaps something would fall out, and they would have a problem. They wanted to eliminate the ceramic liner, and they wanted a different throat material. (See Slides 9 and 10, Appendix F) The Rocketdyne solutions were to replace silicon carbide material with a more forgiving ceramic material. Also, due to the multiple locations within the vehicle, the shape of the nozzles varied. Some nozzles were long, and some nozzles were short. We came up with a single engine design with variable nozzle extensions and configurations to fit particular vehicle locations. (See Slides 10 and 11, Appendix F)

Harmon, Tim↗

NASA NTRS2011

Exploring the Fate of Nitrogen Heterocycles in Complex Prebiotic Mixtures

A long standing question in the field of prebiotic chemistry is the origin of the genetic macromolecules DNA and RNA. DNA and RNA have very complex structures with repeating subunits of nucleotides, which are composed of nucleobases (nitrogen heterocycles) connected to sugar-phosphate. Due to the instability of some nucleobases (e.g. cytosine), difficulty of synthesis and instability of D-ribose, and the likely scarcity of polyphosphates necessary for the modern nucleotides, alternative nucleotides have been proposed for constructing the first genetic material. Thus, we have begun to investigate the chemistry of nitrogen heterocycles in plausible, complex prebiotic mixtures in an effort to identify robust reactions and potential alternative nucleotides. We have taken a complex prebiotic mixture produced by a spark discharge acting on a gas mixture of N2, CO2, CH4, and H2, and reacted it with four nitrogen heterocycles: uracil, 5-hydroxymethyluracil, guanine, and isoxanthopterin (2-amino-4,7-dihydroxypteridine). The products of the reaction between the spark mixture and each nitrogen heterocycle were characterized by liquid chromatography coupled to UV spectroscopy and Orbitrap mass spectrometry. We found that the reaction between the spark mixtUl'e and isoxanthopterin formed one major product, which was a cyanide adduct. 5-hydroxymethyluracil also reacted with the spark mixture to form a cyanide adduct, uracil-5-acetonitrile, which has been synthesized previously by reacting HCN with S-hydroxymethyluracil. Unlike isoxanthopterin, the chromatogram of the 5-hydroxymethyluracil reaction was much more complex with multiple products including spark-modified dimers. Additionally, we observed that HMU readily self-polymerizes in solution to a variety of oligomers consistent with those suggested by Cleaves. Guanine and uracil, the biological nucleobases, did not react with the spark mixture, even at high temperature (100 C). This suggests that there are alternative nucleobases which are more reactive under prebiotic conditions and may have been involved in producing precursor nucleotides.

Smith, Karen E.↗