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All sources NASA NTRS DOE OSTI

DOE OSTI2017

SuFEx-Based Polysulfonate Formation from Ethenesulfonyl Fluoride-Amine Adducts

In this article, the SuFEx-based polycondensation between bisalkylsulfonyl fluorides (AA monomers) and bisphenol bis(t-butyldimethylsilyl) ethers (BB monomers) using [Ph 3 P=N-PPh 3 ] + [HF 2 ] - as the catalyst is described. The AA monomers were prepared via the highly reliable Michael addition of ethenesulfonyl fluoride and amines/anilines while the BB monomers were obtained from silylation of bisphenols by t-butyldimethylsilyl chloride. With these reactions, a remarkable diversity of monomeric building blocks was achieved by exploiting readily available amines, anilines, and bisphenols as starting materials. The SuFEx-based polysulfonate formation reaction exhibited excellent efficiency and functional group tolerance, producing polysulfonates with a variety of side chain functionalities in >99 % conversion within 10 min to 1 h. When bearing an orthogonal group on the side chain, the polysulfonates can be further functionalized via click-chemistry-based post-polymerization modification.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Smoothness of Generalized Solutions of the Dirichlet Problem for Strongly Elliptic Functional Differential Equations with Orthotropic Contractions

In the disk, we consider the first boundary-value problem for a functional differential equation containing transformations of orthotropic contractions of independent variables of the unknown function. We study the smoothness of generalized solutions inside special-type subdomains and near their boundaries and pose strong ellipticity conditions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Functional characterization of diverse type I-F CRISPR-associated transposons

CRISPR-Cas systems generally provide adaptive immunity in prokaryotes through RNA-guided degradation of foreign genetic elements like bacteriophages and plasmids. Recently, however, transposon-encoded and nuclease-deficient CRISPR-Cas systems were characterized and shown to be co-opted by Tn7-like transposons for CRISPR RNA-guided DNA transposition. As a genome engineering tool, these CRISPR-Cas systems and their associated transposon proteins can be deployed for programmable, site-specific integration of sizable cargo DNA, circumventing the need for DNA cleavage and homology-directed repair involving endogenous repair machinery. Here, we selected a diverse set of type I-F3 CRISPR-associated transposon systems derived from Gammaproteobacteria, predicted all components essential for transposition activity, and deployed them for functionality testing within Escherichia coli. Our results demonstrate that these systems possess a significant range of integration efficiencies with regards to temperature, transposon size, and flexible PAM requirements. Additionally, our findings support the categorization of these systems into functional compatibility groups for efficient and orthogonal RNA-guided DNA integration. This work expands the CRISPR-based toolbox with new CRISPR RNA-guided DNA integrases that can be applied to complex and extensive genome engineering efforts.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Taming convergence in the determinant approach for x-ray excitation spectra

A determinant formalism in combination with ab initio calculations was proposed recently and has paved a way for simulating and interpreting x-ray excitation spectra in condensed-phase systems. The method systematically takes into account many-electron effects in the Mahan-Noziéres-De Dominicis (MND) theory, including core-level excitonic effects, the Fermi-edge singularity, shakeup excitations, and wave function overlap effects such as the orthogonality catastrophe, all within a universal framework using many-electron configurations. A heuristic search algorithm was introduced to search for the configurations that are important for defining the x-ray spectral line shape, instead of enumerating them in a brute-force way. The algorithm has proven to be efficient for calculating O K edges of transition metal oxides, which converge at the second excitation order (denoted as $f^{(n)}$ with n = 2), i.e., the final-state configurations with two e-h pairs (with one hole being the core hole). However, it remains unknown how the determinant x-ray spectra converge for general cases and at which excitation order n should one stop the determinant calculation. Even with the heuristic algorithm, the number of many-electron configurations still grows exponentially with the excitation order n. In this work we prove two theorems that can indicate the order of magnitude of the contribution of the $f^{(n)}$ configurations, so that one can estimate their contribution very quickly without actually calculating their amplitudes. The two theorems are based on singular-value decomposition (SVD) analysis, a method that is widely used to quantify entanglement between two quantum many-body systems. Finally, we examine the K edges of several metallic systems with the determinant formalism up to $f^{(5)}$ to illustrate the usefulness of the theorems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Quantum many-body effects in x-ray spectra efficiently computed using a basic graph algorithm

The mounting interest in using x-ray spectroscopy for refined materials characterization calls for an accurate electronic-structure theory to interpret the x-ray near-edge fine structure. Here, we propose an efficient and unified framework to describe all the many-electron processes in a Fermi liquid after a sudden perturbation (such as a core hole). This problem has been visited by the Mahan-Noziéres-De Dominicis (MND) theory, but it is intractable to implement various Feynman diagrams within first-principles calculations. In our report, we adopt a nondiagrammatic approach and treat all the many-electron processes in the MND theory on an equal footing. Starting from a recently introduced determinant formalism [Phys. Rev. Lett. 118, 096402 (2017)], we exploit the linear dependence of determinants describing different final states involved in the spectral calculations. An elementary graph algorithm, breadth-first search, can be used to quickly identify the important determinants for shaping the spectrum, which avoids the need to evaluate a great number of vanishingly small terms. This search algorithm is performed over the tree-structure of the many-body expansion, which mimics a path-finding process. We demonstrate that the determinantal approach is computationally inexpensive even for obtaining x-ray spectra of extended systems. Using Kohn-Sham orbitals from two self-consistent fields (ground and core-excited state) as input for constructing the determinants, the calculated x-ray spectra for a number of transition metal oxides are in good agreement with experiments. Many-electron aspects beyond the Bethe-Salpeter equation, as captured by this approach, are also discussed, such as shakeup excitations and many-body wave function overlap considered in Anderson's orthogonality catastrophe.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1975

Adiabatic Hamiltonian of charged particle motion in a dipole field

The Hamiltonian for a dipole field is developed, and the result is expressed by an analytic approximation accurate to within about 1%. This allows extension of results derived for equatorial particles to particles with arbitrary pitch angles; in particular, it makes available even in the presence of electric fields orthogonal to the magnetic field a function K that is preserved by the bounce-averaged motion. This function provides at once the equations of drift paths in (alpha, beta) or of their projections onto the equatorial plane; the derivation of a pacing function that times the progress of particles along such drift paths is also described.

Chen, A. J.↗

NASA NTRS1986

Wave propagation in pulsar magnetospheres - Refraction of rays in the open flux zone

The propagation of waves through a relativistically outflowing electron-positron plasma in a very strong dipolar magnetic field, conditions expected in pulsar magnetospheres, is investigated. Halmilton's equations is derived for the propagation of rays through a plasma which is inhomogeneous in density, magnetic field directions, and Lorentz factor. These equations are solved for rays propagating through the plasmas outflowing along the 'open' dipolar field lines in which the density decreases inversely as the radius cubed and in the case where gradients transverse to the radial direction exist. In the radial case, the effects of refraction on pulse profiles, spectrum, and polarization are examined, and the effects of a transverse gradient are indicated. Attention is given to models in which the observed broad bandwidth in the radio emission has its origin in a radius to frequency map. Models with broad-band emission at a single radius are also studied. These are compared to observations of pulse width and pulse component separation as a function of frequency. The origin of 'orthogonal modes' is discussed.

Barnard, J. J.↗

NASA NTRS2000

Progress in the Development of a Class of Efficient Low Dissipative High Order Shock-capturing Methods

In a series of papers, Olsson (1994, 1995), Olsson & Oliger (1994), Strand (1994), Gerritsen Olsson (1996), Yee et al. (1999a,b, 2000) and Sandham & Yee (2000), the issue of nonlinear stability of the compressible Euler and Navier-Stokes Equations, including physical boundaries, and the corresponding development of the discrete analogue of nonlinear stable high order schemes, including boundary schemes, were developed, extended and evaluated for various fluid flows. High order here refers to spatial schemes that are essentially fourth-order or higher away from shock and shear regions. The objective of this paper is to give an overview of the progress of the low dissipative high order shock-capturing schemes proposed by Yee et al. (1999a,b, 2000). This class of schemes consists of simple non-dissipative high order compact or non-compact central spatial differencings and adaptive nonlinear numerical dissipation operators to minimize the use of numerical dissipation. The amount of numerical dissipation is further minimized by applying the scheme to the entropy splitting form of the inviscid flux derivatives, and by rewriting the viscous terms to minimize odd-even decoupling before the application of the central scheme (Sandham & Yee). The efficiency and accuracy of these scheme are compared with spectral, TVD and fifth- order WENO schemes. A new approach of Sjogreen & Yee (2000) utilizing non-orthogonal multi-resolution wavelet basis functions as sensors to dynamically determine the appropriate amount of numerical dissipation to be added to the non-dissipative high order spatial scheme at each grid point will be discussed. Numerical experiments of long time integration of smooth flows, shock-turbulence interactions, direct numerical simulations of a 3-D compressible turbulent plane channel flow, and various mixing layer problems indicate that these schemes are especially suitable for practical complex problems in nonlinear aeroacoustics, rotorcraft dynamics, direct numerical simulation or large eddy simulation of compressible turbulent flows at various speeds including high-speed shock-turbulence interactions, and general long time wave propagation problems. These schemes, including entropy splitting, have also been extended to freestream preserving schemes on curvilinear moving grids for a thermally perfect gas (Vinokur & Yee 2000).

Yee, H. C.↗

NASA NTRS2005

Reduced-Order Modeling of a Heaving Airfoil

A reduced-order model of a flapping airfoil is developed using Proper Orthogonal Decomposition (POD). The proper basis functions, developed from snapshots of full Navier-Stokes simulations, are used for a Galerkin projection of the governing equations. The resulting coupled, nonlinear ordinary di.erential equations have a low dimension because the first few basis members capture most of the energy of the flow. The reduced-order model is used to simulate heaving motions that are both similar to and different from the motion(s) used to generate the basis functions, and the errors in the model are quantified. Several methods are used to generate mode sets that can be used over a range of heaving parameters, including snapshots from one, two, and multiple Navier-Stokes simulations. As snapshots from additional simulations are added to the decomposition, the mode sets become richer and can simulate a wider range of parameter space, at some computational cost. Whereas the POD method is fully applicable in three dimensions, the simulation technique based on a body-fixed and body-fitted grid suffers large overhead when extended to three dimensions. To reduce the overhead, an embedding technique is discussed which embeds the solid wing into a fixed Cartesian grid. The wing, which can now have multiple pieces and also be flexible, is represented by a distribution of body forces. This distribution is determined to give exactly the flow around a flapping wing.

Haj-Hariri, H.↗

NASA NTRS2008

Fully Automated Single-Zone Elliptic Grid Generation for Mars Science Laboratory (MSL) Aeroshell and Canopy Geometries

A procedure for generating smooth uniformly clustered single-zone grids using enhanced elliptic grid generation has been demonstrated here for the Mars Science Laboratory (MSL) geometries such as aeroshell and canopy. The procedure obviates the need for generating multizone grids for such geometries, as reported in the literature. This has been possible because the enhanced elliptic grid generator automatically generates clustered grids without manual prescription of decay parameters needed with the conventional approach. In fact, these decay parameters are calculated as decay functions as part of the solution, and they are not constant over a given boundary. Since these decay functions vary over a given boundary, orthogonal grids near any arbitrary boundary can be clustered automatically without having to break up the boundaries and the corresponding interior domains into various zones for grid generation.

kaul, Upender K.↗

NASA NTRS2018

Adjustments and Uncertainty Quantification for SLS Aerodynamic Sectional Loads

This paper presents a method for adjusting sectional loads to match target values for integrated force and moment coefficients. In a typical application, the sectional load profile for one flight condition is calculated from Computational Fluid Dynamics (CFD) while the integrated forces and moments are measured in a wind tunnel experiment. These two methods do not generally result in identical predictions, and this leads to an inherent inconsistency between different data products. This paper aims to provide a procedure to remove that inconsistency. A sectional load profile for a launch vehicle splits the rocket into slices along its length and calculates the aerodynamic loading on each slice, which leads to a one-dimensional aerodynamic load profile that is used for structural analysis. Adjusting sectional loads, also known as line loads, is a nontrivial matter due to several consistency constraints. For example, the adjusted sectional normal force profile must be consistent with both the integrated normal force and pitching moment. To avoid such inconsistency issues, this paper presents a method using a Proper Orthogonal Decomposition (POD) to generate basis functions to adjust the sectional load profiles. As a corollary, this correction method enables the creation of an uncertainty quantification for sectional loads that is consistent with the dispersed integrated force and moment database and its uncertainty quantification. Several extensions to this technique, such as applying the method to the surface pressures, are considered.

Quantification↗

NASA NTRSDate not supplied

Coherence Analysis of the Space Launch System using Unsteady Pressure Sensitive Paint

Transonic buffet forces are a major source of unsteady loading on launch vehicles, thus requiring accurate estimation for efficient vehicle design. The state of the art in modeling these unsteady loads utilizes wind-tunnel tests where the fluctuating pressures are measured by pressure transducers (PTs) at discrete locations on a rigid buffet model. These pressures are then integrated over the surface of the vehicle to yield a series of orthogonal centerline loads called buffet forcing functions (BFFs). Typically, the PT layout aims at resolving the pressure correlation along the longitudinal axis of the vehicle. As a result, the distribution of azimuthal correlation and its impact on the estimated BFFs are not well known. To fill these gaps, extremely high-spatial-resolution uPSP data were collected for three different configurations of the Space Launch System in the NASA Ames Research Center 11-Foot Transonic Unitary Plan Wind Tunnel. The spatio-temporal behavior of the pressure correlation on these vehicles is analyzed and flow features of interest are investigated. It is shown that terminal shocks interacting with turbulence are a source of increased azimuthal coherence, especially when the shock develops at a junction. Vortex shedding off the forward attachment hardware that connects the core stage to the solid rocket boosters (SRBs) is the most severe buffet environment on the vehicle. The associated fluctuating pressures are shown to be highly coherent as far as the vehicle tail and up to 40 degrees away from the boosters. For selected areas of the vehicle, factoring the azimuthal coherence into the attenuation of discrete-measurements-based BFFs results in under prediction relative to the BFFs obtained from full integration of the uPSP data.

buffet↗

DOE OSTI2023

Proper orthogonal descriptors for efficient and accurate interatomic potentials

Here, we present the proper orthogonal descriptors for efficient and accuracy representation of the potential energy surface. The potential energy surface is represented as a many-body expansion of parametrized potentials in which the potentials are functions of atom positions and parameters. The proper orthogonal decomposition is employed to decompose the parametrized potentials into a set of proper orthogonal descriptors (PODs). Because of the rapid convergence of the proper orthogonal decomposition, relevant snapshots can be sampled exhaustively to represent the atomic neighborhood environment accurately with a small number of descriptors. The proper orthogonal descriptors are used to develop interatomic potentials by using a linear expansion of the descriptors and determining the expansion coefficients from a weighted least-squares regression against a density functional theory (DFT) training set. We present a comprehensive evaluation of the POD potentials on previously published DFT data sets comprising Li, Mo, Cu, Ni, Si, Ge, and Ta elements. The data sets represent a diverse pool of metals, transition metals, and semiconductors. The accuracy of the POD potentials are comparable to that of state-of-the-art machine learning potentials such as the spectral neighbor analysis potential (SNAP) and the atomic cluster expansion (ACE).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Revisiting the Analytical Solutions of Heat Transport in Fractured Reservoirs Using a Generalized Multirate Memory Function

Numerous analytical solutions have been developed for modeling thermal perturbations to underground formations caused by deep-well injection of fluids. Each solution has been derived for a specific boundary value problem and a simplified flow network with one set of parallel fractures. In this paper, new generalized solutions G*( x, s ) are developed using (existing) global transfer functions G$^*_0(x,s)$ and a new memory function g*( s ), where x and s are the space and Laplace variable. The memory function represents the solutions of conductive heat exchange between fractures and matrix blocks and between fractured aquifers and unfractured aquitards. The memory function is developed to account for multirate exchange induced by different shapes, sizes, properties, and volumetric fractions of matrix blocks bounded by multiple sets of orthogonal fractures with different spacing. The global transfer functions represent the fundamental solutions to convective, convective-conductive, and convective-dispersive heat transport in fractures (or aquifers) without exchange and are available for various (1-D linear, 1-D radial, 2-D dipole, and single-well injection-withdrawal) flow fields. The new solutions with exchange are developed using $G^*(x,s) = B^*(s)G^*_0{x, s[1 + Θg^*(s)]}$, thereby greatly simplifying solution development in a novel way, where Θ and B*( s ) are a fracture-matrix scaling factor and the boundary condition function. As a result, the new solutions are applied to several example problems, showing that heat transport in fractured aquifers is significantly impacted by (1) thermal dispersion in fractures that is rarely considered, (2) multirate heat exchange with a wide range of size and anisotropy of rectangular matrix blocks, and (3) heat exchange between aquifers and aquitards.

58 GEOSCIENCES↗

NASA NTRS1994

Automated path planning of the Payload Inspection and Processing System

The Payload Changeout Room Inspection and Processing System (PIPS) is a highly redundant manipulator intended for performing tasks in the crowded and sensitive environment of the Space Shuttle Orbiter payload bay. Its dexterity will be exploited to maneuver the end effector in a workspace populated with obstacles. A method is described by which the end effector of a highly redundant manipulator is directed toward a target via a Lyapunov stability function. A cost function is constructed which represents the distance from the manipulator links to obstacles. Obstacles are avoided by causing the vector of joint parameters to move orthogonally to the gradient of the workspace cost function. A C language program implements the algorithm to generate a joint history. The resulting motion is graphically displayed using the Interactive Graphical Robot Instruction Program (IGRIP) produced by Deneb Robotics. The graphical simulation has the potential to be a useful tool in path planning for the PIPS in the Shuttle Payload Bay environment.

Byers, Robert M.↗

NASA NTRS1993

Geometrical approach to neural net control of movements and posture

In one approach to modeling brain function, sensorimotor integration is described as geometrical mapping among coordinates of non-orthogonal frames that are intrinsic to the system; in such a case sensors represent (covariant) afferents and motor effectors represent (contravariant) motor efferents. The neuronal networks that perform such a function are viewed as general tensor transformations among different expressions and metric tensors determining the geometry of neural functional spaces. Although the non-orthogonality of a coordinate system does not impose a specific geometry on the space, this "Tensor Network Theory of brain function" allows for the possibility that the geometry is non-Euclidean. It is suggested that investigation of the non-Euclidean nature of the geometry is the key to understanding brain function and to interpreting neuronal network function. This paper outlines three contemporary applications of such a theoretical modeling approach. The first is the analysis and interpretation of multi-electrode recordings. The internal geometries of neural networks controlling external behavior of the skeletomuscle system is experimentally determinable using such multi-unit recordings. The second application of this geometrical approach to brain theory is modeling the control of posture and movement. A preliminary simulation study has been conducted with the aim of understanding the control of balance in a standing human. The model appears to unify postural control strategies that have previously been considered to be independent of each other. Third, this paper emphasizes the importance of the geometrical approach for the design and fabrication of neurocomputers that could be used in functional neuromuscular stimulation (FNS) for replacing lost motor control.

Review↗

NASA NTRS1993

A hybrid Pade-Galerkin technique for differential equations

A three-step hybrid analysis technique, which successively uses the regular perturbation expansion method, the Pade expansion method, and then a Galerkin approximation, is presented and applied to some model boundary value problems. In the first step of the method, the regular perturbation method is used to construct an approximation to the solution in the form of a finite power series in a small parameter epsilon associated with the problem. In the second step of the method, the series approximation obtained in step one is used to construct a Pade approximation in the form of a rational function in the parameter epsilon. In the third step, the various powers of epsilon which appear in the Pade approximation are replaced by new (unknown) parameters (delta(sub j)). These new parameters are determined by requiring that the residual formed by substituting the new approximation into the governing differential equation is orthogonal to each of the perturbation coordinate functions used in step one. The technique is applied to model problems involving ordinary or partial differential equations. In general, the technique appears to provide good approximations to the solution even when the perturbation and Pade approximations fail to do so. The method is discussed and topics for future investigations are indicated.

Geer, James F.↗

NASA NTRS1990

Positronium formation in e+ plus H- collisions

Cross sections for positronium formation by capture from the negative hydrogen ion are given. Orthogonalization corrections to the Coulomb (First) Born Approximation (CBA) differential and total cross sections are calculated using approximate H- wave functions of both Lowdin and Chandrasekhar. Various methods of orthogonalizing the unbound projectile to the possible bound states are considered. It is found that treating the atomic nuclei as if they were isotopic spin projections of a single type of nucleon gives cross sections that are an improvement over the CBA.

Straton, Jack C.↗