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At least 631 records · Page 35

Approaching periodic systems in ensemble density functional theory via finite one-dimensional models

Ensemble density functional theory (EDFT) is a generalization of ground-state DFT, which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms has been shown to improve the accuracy of calculated energy level differences in isolated model systems, atoms, and molecules, but it is not yet clear how EDFT could be used to calculate band gaps for periodic systems. We extend the application of EDFT toward periodic systems by estimating the thermodynamic limit with increasingly large finite one-dimensional 'particle in a box' systems, which approach the uniform electron gas (UEG). Using ensemble-generalized Hartree and local spin density approximation exchange-correlation functionals, we find that corrections go to zero in the infinite limit, as expected for a metallic system. However, there is a correction to the effective mass, with results comparable to other calculations on 1D, 2D, and 3D UEGs, which indicates promise for non-trivial results from EDFT on periodic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Viscous-fluid reaction to a torsionally oscillating spheroid Linearized steady-state weak-separation solution

For both the linearized prolate and oblate problems, perturbation series for all orders of eccentricity are obtained. The 'weak separation' method of solving partial-differential-equation boundary-value problems assumes that each linearly independent solution is a sum of products of single-variable functions. The method is applied to a hierarchy of partial differential equations. The weak-separation solutions are constructed by generalizing only the Bessel functions of the homogeneous solution.

Tompkins, D. R., Jr.↗

Subsonic and supersonic indicial aerodynamics and aerodynamic transfer function for complex configurations

A general theory for indicial-potential-compressible aerodynamics around complex configurations is presented. The motion is assumed to consist of constant subsonic or supersonic speed (steady state) and small perturbations around the steady state. Using the finite-element method to discretize the space problem, a set of differential-difference equations in time relating the potential to its normal derivative on the surface of the body was obtained. The aerodynamics transfer function was derived by using standard method of operational calculus.

Morino, L.↗

Using density functional theory to construct multiphase equations of state: tin as an example

We present a general methodology for using density functional theory (DFT) calculations as a basis for constructing multiphase equations of state (EOS). Focusing on tin as an example, we discuss the full process of generating a tabular EOS, starting from first-principles calculations and arriving at a full EOS in agreement with existing experimental data. We begin by describing DFT calculations for the five solid phases and liquid phase of tin, including cold curve, phonon, and DFT-based molecular dynamics calculations. We then discuss methods for incorporating DFT results into materials models used in OpenSesame, the program used to create a full tabular multiphase EOS. Next, we outline a general strategy for adjusting model parameters in OpenSesame to fit to a variety of experimental data, including isobaric data, isothermal data, shock data, solid-solid phase boundary measurements, and measurements of the melt curve. We end with a discussion of the advantages of using DFT data as a foundation for EOS generation and discuss potential strategies for automated EOS generation based on the fitting process highlighted in this work.

74 ATOMIC AND MOLECULAR PHYSICS↗

P38 heterogeneous multi-tiled system with support for message queues (MoSAIC) v0.1

The proposed system is written in the hardware description language (HDL) verilog targeting an FPGA board. It is intended as a testbed to explore architecture tradeoffs in multi-tiled heterogeneous architectures. Although we target FPGAs, the system can be implemented as a monolithic SoC or a package comprised of many chiplets that are interconnected in the same package using a NoC. The proposed NoC is lightweight and follows an axi-lite interface. The endpoints of the NoC are a heterogeneous mix of "tiles" as endpoints that are general purpose processors, fixed function accelerators, and programmable accelerators. We assume that the network interfaces for the NoC endpoints are all addressable in a global name-space in that they represent an address range (for memory addresses) or a range of unique identifiers that are associated with each individual tile. This makes the functionality abstract from the standpoint of the NoC design details. Message queues offer a direct inter-processor interface between peer general purpose cores and diverse accelerators that comprise an SoC. Although they share the same NoC infrastructure for inter-tile communication within an SoC or SiP, the hardware message queues bypass the memory hierarchy and thus do not pollute the memory state or invoke the cache coherence mechanism.

Gonzalez, LouisaPatricia↗

Development of a winter wheat adjustable crop calendar model

The author has identified the following significant results. After parameter estimation, tests were conducted with variances from the fits, and on independent data. From these tests, it was generally concluded that exponential functions have little advantage over polynomials. Precipitation was not found to significantly affect the fits. The Robertson's triquadratic form, in general use for spring wheat, was found to show promise for winter wheat, but special techniques and care were required for its use. In most instances, equations with nonlinear effects were found to yield erratic results when utilized with daily environmental values as independent variables.

Baker, J. R.↗

Analysis of preflutter and postflutter characteristics with motion-matched aerodynamic forces

The development of the equations of dynamic equilibrium for a lifting surface from Lagrange's equation is reviewed and restated for general exponential growing and decaying oscillatory motion. Aerodynamic forces for this motion are obtained from the three-dimensional supersonic kernel function that is newly generalized to complex reduced frequencies. Illustrative calculations were made for two flutter models at supersonic Mach numbers. Preflutter and postflutter motion isodecrement curves were obtained. This type of analysis can be used to predict preflutter behavior during flutter testing and to predict postflutter behavior for use in the design of flutter suppression systems.

Cunningham, H. J.↗

Permutation-adapted complete and independent basis for atomic cluster expansion descriptors

In many recent applications, particularly in the field of atom-centered descriptors for interatomic potentials, tensor products of spherical harmonics have been used to characterize complex atomic environments. When coupled with a radial basis, the atomic cluster expansion (ACE) basis is obtained. However, symmetrization with respect to both rotation and permutation results in an overcomplete set of ACE descriptors with linear dependencies occurring within blocks of functions corresponding to particular generalized Wigner symbols. All practical applications of ACE employ semi-numerical constructions to generate a complete, fully independent basis. While computationally tractable, the resultant basis cannot be expressed analytically, is susceptible to numerical instability, and thus has limited reproducibility. Here we present a procedure for generating explicit analytic expressions for a complete and independent set of ACE descriptors. The procedure uses a coupling scheme that is maximally symmetric w.r.t. permutation of the atoms, exposing the permutational symmetries of the generalized Wigner symbols, and yields a permutation-adapted rotationally and permutationally invariant basis (PA-RPI ACE). Theoretical support for the approach is presented, as well as numerical evidence of completeness and independence. A summary of explicit enumeration of PA-RPI functions up to rank 6 and polynomial degree 32 is provided. The PA-RPI blocks corresponding to particular generalized Wigner symbols may be either larger or smaller than the corresponding blocks in the simpler rotationally invariant basis. Finally, we demonstrate that basis functions of high polynomial degree persist under strong regularization, indicating the importance of not restricting the maximum degree of basis functions in ACE models a priori.

74 ATOMIC AND MOLECULAR PHYSICS↗

Spectrally-Invariant Approximation Within Atmospheric Radiative Transfer

Certain algebraic combinations of single scattering albedo and solar radiation reflected from, or transmitted through, vegetation canopies do not vary with wavelength. These "spectrally invariant relationships" are the consequence of wavelength independence of the extinction coefficient and scattering phase function in vegetation. In general, this wavelength independence does not hold in the atmosphere, but in cloud~dominated atmospheres the total extinction and total scattering phase function vary only weakly with wavelength. This paper identifies the atmospheric conditions under which the spectrally invariant approximation can accurately describe the extinction. and scattering properties of cloudy atmospheres. The validity of the assumptions and the accuracy of the approximation are tested with ID radiative transfer calculations using publicly available radiative transfer models: Discrete Ordinate Radiative Transfer (DISORT) and Santa Barbara DISORT Atmospheric Radiative Transfer (SBDART). It is shown for cloudy atmospheres with cloud optical depth above 3, and for spectral intervals that exclude strong water vapor absorption, that the spectrally invariant relationships found in vegetation canopy radiative transfer are valid to better than 5%. The physics behind this phenomenon, its mathematical basis, and possible applications to remote sensing and climate are discussed.

Marshak, A.↗

Derivation and application of the reciprocity relations for radiative transfer with internal illumination

A Green's function formulation is used to derive basic reciprocity relations for planar radiative transfer in a general medium with internal illumination. Reciprocity (or functional symmetry) allows an explicit and generalized development of the equivalence between source and probability functions. Assuming similar symmetry in three-dimensional space, a general relationship is derived between planar-source intensity and point-source total directional energy. These quantities are expressed in terms of standard (universal) functions associated with the planar medium, while all results are derived from the differential equation of radiative transfer.

Cogley, A. C.↗

Application and comparison of on-line identification methods for flexible manipulator control

The application of on-line identification schemes to flexible manipulators is considered. The common objective of all methods, for control purposes, is a time domain parameterization of the system transfer function. Time domain methods generally require more computational load, are more sensitive to noise than frequency domain methods, and suffer from over- (under-) parameterization of the transfer function. Frequency domain methods parameterize the lightly damped transfer function in terms of its easily recognizable poles and zeros and offer alternatives to time domain methods. Several solutions to overcome the aforementioned problems are discussed and demonstrated through experimental studies on a one-link flexible manipulator.

Tzes, Anthony P.↗

Spectrally Invariant Approximation within Atmospheric Radiative Transfer

Certain algebraic combinations of single scattering albedo and solar radiation reflected from, or transmitted through, vegetation canopies do not vary with wavelength. These spectrally invariant relationships are the consequence of wavelength independence of the extinction coefficient and scattering phase function in vegetation. In general, this wavelength independence does not hold in the atmosphere, but in cloud-dominated atmospheres the total extinction and total scattering phase function vary only weakly with wavelength. This paper identifies the atmospheric conditions under which the spectrally invariant approximation can accurately describe the extinction and scattering properties of cloudy atmospheres. The validity of the assumptions and the accuracy of the approximation are tested with 1D radiative transfer calculations using publicly available radiative transfer models: Discrete Ordinate Radiative Transfer (DISORT) and Santa Barbara DISORT Atmospheric Radiative Transfer (SBDART). It is shown for cloudy atmospheres with cloud optical depth above 3, and for spectral intervals that exclude strong water vapor absorption, that the spectrally invariant relationships found in vegetation canopy radiative transfer are valid to better than 5%. The physics behind this phenomenon, its mathematical basis, and possible applications to remote sensing and climate are discussed.

Marshak, A.↗

Array-Based Machine Learning for Functional Group Detection in Electron Ionization Mass Spectrometry

Mass spectrometry is a ubiquitous technique capable of complex chemical analysis. The fragmentation patterns that appear in mass spectrometry are an excellent target for artificial intelligence methods to automate and expedite the analysis of data to identify targets such as functional groups. To develop this approach, we trained models on electron ionization (a reproducible hard fragmentation technique) mass spectra so that not only the final model accuracies but also the reasoning behind model assignments could be evaluated. The convolutional neural network (CNN) models were trained on 2D images of the spectra using transfer learning of Inception V3, and the logistic regression models were trained using array-based data and Scikit Learn implementation in Python. Our training dataset consisted of 21,166 mass spectra from the United States’ National Institute of Standards and Technology (NIST) Webbook. The data was used to train models to identify functional groups, both specific (e.g., amines, esters) and generalized classifications (aromatics, oxygen-containing functional groups, and nitrogen-containing functional groups). We found that the highest final accuracies on identifying new data were observed using logistic regression rather than transfer learning on CNN models. It was also determined that the mass range most beneficial for functional group analysis is 0–100 m/z. We also found success in correctly identifying functional groups of example molecules selected from both the NIST database and experimental data. Beyond functional group analysis, we also have developed a methodology to identify impactful fragments for the accurate detection of the models’ targets. The results demonstrate a potential pathway for analyzing and screening substantial amounts of mass spectral data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structural Reliability Analysis and Optimization: Use of Approximations

This report is intended for the demonstration of function approximation concepts and their applicability in reliability analysis and design. Particularly, approximations in the calculation of the safety index, failure probability and structural optimization (modification of design variables) are developed. With this scope in mind, extensive details on probability theory are avoided. Definitions relevant to the stated objectives have been taken from standard text books. The idea of function approximations is to minimize the repetitive use of computationally intensive calculations by replacing them with simpler closed-form equations, which could be nonlinear. Typically, the approximations provide good accuracy around the points where they are constructed, and they need to be periodically updated to extend their utility. There are approximations in calculating the failure probability of a limit state function. The first one, which is most commonly discussed, is how the limit state is approximated at the design point. Most of the time this could be a first-order Taylor series expansion, also known as the First Order Reliability Method (FORM), or a second-order Taylor series expansion (paraboloid), also known as the Second Order Reliability Method (SORM). From the computational procedure point of view, this step comes after the design point identification; however, the order of approximation for the probability of failure calculation is discussed first, and it is denoted by either FORM or SORM. The other approximation of interest is how the design point, or the most probable failure point (MPP), is identified. For iteratively finding this point, again the limit state is approximated. The accuracy and efficiency of the approximations make the search process quite practical for analysis intensive approaches such as the finite element methods; therefore, the crux of this research is to develop excellent approximations for MPP identification and also different approximations including the higher-order reliability methods (HORM) for representing the failure surface. This report is divided into several parts to emphasize different segments of the structural reliability analysis and design. Broadly, it consists of mathematical foundations, methods and applications. Chapter I discusses the fundamental definitions of the probability theory, which are mostly available in standard text books. Probability density function descriptions relevant to this work are addressed. In Chapter 2, the concept and utility of function approximation are discussed for a general application in engineering analysis. Various forms of function representations and the latest developments in nonlinear adaptive approximations are presented with comparison studies. Research work accomplished in reliability analysis is presented in Chapter 3. First, the definition of safety index and most probable point of failure are introduced. Efficient ways of computing the safety index with a fewer number of iterations is emphasized. In chapter 4, the probability of failure prediction is presented using first-order, second-order and higher-order methods. System reliability methods are discussed in chapter 5. Chapter 6 presents optimization techniques for the modification and redistribution of structural sizes for improving the structural reliability. The report also contains several appendices on probability parameters.

Grandhi, Ramana V.↗

Spectral Invariant Approximation within Atmospheric Radiative Transfer; Applications to EarthCare

Certain algebraic combinations of single-scattering albedo and solar radiation reflected from, or transmitted through, vegetation canopies do not vary with wavelength. These "spectrally-invariant relationships" are the consequence of wavelength independence of the extinction coefficient and scattering phase function in vegetation. In general, this wavelength-independence does not hold in the atmosphere, but in cloud-dominated atmospheres the total extinction and total scattering phase function vary only weakly with wavelength. We identify the conditions under which the spectrally-invariant approximation can accurately describe the extinction and scattering properties of cloudy atmospheres. Validity of the assumptions and accuracy of the approximation is tested with radiative transfer calculations. We discuss the physics behind this phenomenon and possible applications to remote sensing, climate, and the EarthCare, mission in particular.

Marshak, Alexander↗

Directed Evolution of CRISPR/Cas Systems for Precise Gene Editing

CRISPR technology is a universal tool for genome engineering that has revolutionized biotechnology. Recently identified unique CRISPR/Cas systems, as well as re-engineered Cas proteins, have rapidly expanded the functions and applications of CRISPR/Cas systems. The structures of Cas proteins are complex, containing multiple functional domains. These protein domains are evolutionarily conserved polypeptide units that generally show independent structural or functional properties. Here, we propose using protein domains as a new way to classify protein engineering strategies for these proteins and discuss common ways to engineer key domains to modify the functions of CRISPR/Cas systems.

59 BASIC BIOLOGICAL SCIENCES↗

A method for determining optimum phasing of a multiphase propulsion system for a single-stage vehicle with linearized inert weight

A general analytical treatment is presented of a single-stage vehicle with multiple propulsion phases. A closed-form solution for the cost and for the performance and a derivation of the optimal phasing of the propulsion are included. Linearized variations in the inert weight elements are included, and the function to be minimized can be selected. The derivation of optimal phasing results in a set of nonlinear algebraic equations for optimal fuel volumes, for which a solution method is outlined. Three specific example cases are analyzed: minimum gross lift-off weight, minimum inert weight, and a minimized general function for a two-phase vehicle. The results for the two-phase vehicle are applied to the dual-fuel rocket. Comparisons with single-fuel vehicles indicate that dual-fuel vehicles can have lower inert weight either by development of a dual-fuel engine or by parallel burning of separate engines from lift-off.

Martin, J. A.↗

Intelligent interface design and evaluation

Intelligent interface concepts and systematic approaches to assessing their functionality are discussed. Four general features of intelligent interfaces are described: interaction efficiency, subtask automation, context sensitivity, and use of an appropriate design metaphor. Three evaluation methods are discussed: Functional Analysis, Part-Task Evaluation, and Operational Testing. Design and evaluation concepts are illustrated with examples from a prototype expert system interface for environmental control and life support systems for manned space platforms.

Greitzer, Frank L.↗