Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Soft computing”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Theoretical Investigation of the Mechanism and Dynamics of Intramolecular Coherent Resonance Energy Transfer in Soft Molecules: A Case Study of Dithia-anthracenophane

A computational study is conducted on dithia-anthracenophane (DTA), for which there is experimental evidence for coherent resonance energy transfer dynamics, and on dimethylanthracene (DMA), a molecule representing the energy donor and the acceptor in DTA. Electronic excitation energies are calculated by configuration interaction singles (CIS) and time-dependent density functional theory (TDDFT) methods and are compared to experimental ones. Electronic coupling constants are calculated between two DMAs embedded into the ground-state structure of DTA employing methods based on transition densities. The resulting values of electronic coupling provide a more consistent interpretation of experiments than those based on one-half the level spacing of DTA excitation energies. Solvation effects are studied based on the polarizable continuum model (PCM). Solvent-induced polarization and screening effects are shown to make opposite contributions, and the net electronic coupling is little different from the value in a vacuum. The likelihood of coherent population transfer is assessed on the basis of a recently developed theory of coherent resonance energy transfer. The time scale of bath is shown to have an important role in sustaining the quantum coherence. The combination of quantum chemical and dynamical data suggests that the electronic coupling in DTA is in the range of 50-100 cm -1 . The presence of oscillatory excitation population dynamics can be understood from the picture of polaronic excitation moderately dressed with dispersive vibrational modes. The effect of torsional modulation on the excitation energies of DTA and electronic coupling is examined on the basis of optimized structures with the torsional angle constrained. The result suggests that inelastic effect due to torsional motion cannot be disregarded in DTA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Modeling Pion and Nucleon Total Cross-sections

With an eye towards proposed experiments at the LHC, an earlier eikonal mini-jet model with soft gluons has now been extended to compute {pi}p and {pi}{pi} total cross-sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

All orders factorization and the Coulomb problem

In the limit of large nuclear charge, Z ≫ 1 , or small lepton velocity, β ≪ 1 , Coulomb corrections to nuclear beta decay and related processes are enhanced as Z α / β and become large or even nonperturbative (with α the QED fine structure constant). We provide a constructive demonstration of factorization to all orders in perturbation theory for these processes and compute the all-orders hard and soft functions appearing in the factorization formula. We clarify the relationship between effective field theory amplitudes and historical treatments of beta decay in terms of a Fermi function. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Modal element method for scattering of sound by absorbing bodies

The modal element method for acoustic scattering from 2-D body is presented. The body may be acoustically soft (absorbing) or hard (reflecting). The infinite computational region is divided into two subdomains - the bounded finite element domain, which is characterized by complicated geometry and/or variable material properties, and the surrounding unbounded homogeneous domain. The acoustic pressure field is represented approximately in the finite element domain by a finite element solution, and is represented analytically by an eigenfunction expansion in the homogeneous domain. The two solutions are coupled by the continuity of pressure and velocity across the interface between the two subdomains. Also, for hard bodies, a compact modal ring grid system is introduced for which computing requirements are drastically reduced. Analysis for 2-D scattering from solid and coated (acoustically treated) bodies is presented, and several simple numerical examples are discussed. In addition, criteria are presented for determining the number of modes to accurately resolve the scattered pressure field from a solid cylinder as a function of the frequency of the incoming wave and the radius of the cylinder.

Baumeister, Kenneth J.↗
NASA NTRS1993

Modal element method for scattering and absorbing of sound by two-dimensional bodies

The modal element method for acoustic scattering from a 2-D body is presented. The body may be acoustically soft (absorbing) or hard (reflecting). The infinite computational region is divided into two subdomains - the bounded finite element domain, which is characterized by complicated geometry and/or variable material properties, and the surrounding unbounded homogeneous domain. The acoustic pressure field is represented approximately in the finite element domain by a finite element solution, and is represented analytically by an eigenfunction expansion in the homogeneous domain. The two solutions are coupled by the continuity of pressure and velocity across the interface between the two subdomains. Also, for hard bodies, a compact modal ring grid system is introduced for which computing requirements are drastically reduced. Analysis for 2-D scattering from solid and coated (acoustically treated) bodies is presented, and several simple numerical examples are discussed. In addition, criteria are presented for determining the number of modes to accurately resolve the scattered pressure field from a solid cylinder as a function of the frequency of the incoming wave and the radius of the cylinder.

Baumeister, K. J.↗
NASA NTRS2000

Capacity of Pulse-Position Modulation (PPM) on Gaussian and Webb Channels

This article computes the capacity of various idealized soft-decision channels modeling an optical channel using an avalanche photodiode detector (APD) and pulse-position modulation (PPM). The capacity of this optical channel depends in a complicated way on the physical parameters of the APD and the constraints imposed by the PPM orthogonal signaling set. This article attempts to identify and separate the effects of several fundamental parameters on the capacity of the APD-detected optical PPM channel. First, an overall signal-to-noise ratio (SNR) parameter is de ned such that the capacity as a function of a bit-normalized version of this SNR drops precipitously toward zero at quasi-brick-wall limits on bit SNR that are numerically the same as the well-understood brick-wall limits for the standard additive white Gaussian noise (AWGN) channel. A second parameter is used to quantify the effects on capacity of one unique facet of the optical PPM channel (as compared with the standard AWGN channel) that causes the noise variance to be higher in signal slots than in nonsignal slots. This nonuniform noise variance yields interesting capacity effects even when the channel model is AWGN. A third parameter is used to measure the effects on capacity of the difference between an AWGN model and a non-Gaussian model proposed by Webb (see reference in [2]) for approximating the statistics of the APD-detected optical channel. Finally, a fourth parameter is used to quantify the blending of a Webb model with a pure AWGN model to account for thermal noise. Numerical results show that the capacity of M-ary orthogonal signaling on the Webb channel exhibits the same brick-wall Shannon limit, (M ln 2)=(M 1), as on the AWGN channel ( 1:59 dB for large M). Results also compare the capacity obtained by hard- and soft-output channels and indicate that soft-output channels o er a 3-dB advantage.

Dolinar, S.↗
DOE OSTI2025

Unlocking hidden information in sparse small-angle neutron scattering measurements

Hypothesis Small-Angle Neutron Scattering (SANS) is a powerful technique for studying soft matter systems such as colloids, polymers, and lyotropic phases, providing nanoscale structural insights. However, its effectiveness is limited by low neutron flux, leading to long acquisition times and noisy data. Here, we hypothesize that Bayesian statistical inference using Gaussian Process Regression (GPR) can reconstruct high-fidelity scattering data from sparse measurements by leveraging intensity smoothness and continuity. Experiments and Simulations The method was benchmarked computationally and validated through SANS experiments on various soft matter systems, including wormlike micelles, colloidal suspensions, polymeric structures, and lyotropic phases. GPR-based inference was applied to both experimental and synthetic data to evaluate its effectiveness in noise reduction and intensity reconstruction. Findings GPR significantly enhances SANS data quality and therefore reducing measurement times by up to two orders of magnitude. This cost-effective approach maximizes experimental efficiency, enabling high-throughput studies and real-time monitoring of dynamic systems. It is particularly beneficial for weakly scattering and time-sensitive studies. Beyond SANS, this framework applies to other low-SNR techniques, including laboratory-based small-angle X-ray scattering and various dynamical scattering methods. Furthermore, it offers transformative potential for compact neutron sources, enhancing their viability for structural analysis in resource-limited settings.

Small angle neutron scattering↗
DOE OSTI2022

Atomistic modeling of tensile deformation and fracture of carbon fibers: Nanoscale stress redistribution, effect of local structural characteristics and nanovoids

The mechanisms of tensile deformation and fracture of carbon fibers are investigated in large-scale molecular dynamics simulations. The simulations performed for computational samples with different structural characteristics enable analysis of the structural sensitivity of the mechanical properties. It is found that the carbon fiber nanostructure can be represented by a fine (nanoscale) mixture of stiff and soft regions. Despite the nanoscale structural heterogeneity of the computational fibers, their fracture strain and tensile strength exceed the experimental values by almost an order of magnitude. Here, this observation is explained by the ability of the carbon fiber nanostructure, largely consisting of curved and folded layers of turbostratic carbon, to exhibit continuous nanoscale load redistribution during the deformation. The transient, fluid nature of a percolating cluster of stress-holding structural elements prevents stress localization at the early stage of the deformation and enables the fiber nanostructure to adapt to the increasing load. Overall, the results of the simulations suggest that the design of advanced carbon fiber manufacturing and post-processing methods focused on the elimination of critical mesoscopic structural defects (internal voids, foreign inclusions, and surface flaws) can yield a substantial increase in the strength and fracture strain of carbon fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Emergent properties of nuclei from ab initio coupled-cluster calculations

Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab initio approaches to nuclei have taken the first steps towards tackling the computational challenge of describing these phenomena from Hamiltonians with microscopic degrees of freedom. Our endeavor is now possible due to ideas from effective field theories, novel optimization strategies for nuclear interactions, ab initio methods exhibiting a soft scaling with mass number, and ever-increasing computational power. We review some of the recent accomplishments. We also present new results. The recently optimized chiral interaction NNLO${}_{{\rm{sat}}}$ is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to 56Ni. We derive an efficient scheme for including continuum effects in coupled-cluster computations of nuclei based on chiral nucleon–nucleon and three-nucleon forces, and present new results for unbound states in the neutron-rich isotopes of oxygen and calcium. Finally, the coupling to the continuum impacts the energies of the ${J}^{\pi }=1/{2}^{-},3/{2}^{-},7/{2}^{-},3/{2}^{+}$ states in ${}^{\mathrm{17,23,25}}$O, and—contrary to naive shell-model expectations—the level ordering of the ${J}^{\pi }=3/{2}^{+},5/{2}^{+},9/{2}^{+}$ states in ${}^{\mathrm{53,55,61}}$Ca.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Performance Efficient Multiresilience Using Checkpoint Recovery in Iterative Algorithms

In this paper, we address the design challenge of building multiresilient iterative high-performance computing (HPC) applications. Multiresilience in HPC applications is the ability to tolerate and maintain forward progress in the presence of both soft errors and process failures. We address the challenge by proposing performance models which are useful to design performance efficient and resilient iterative applications. The models consider the interaction between soft error and process failure resilience solutions. We experimented with a linear solver application with two distinct kinds of soft error detectors: one detector has high overhead and high accuracy, whereas the second has low overhead and low accuracy. We show how both can be leveraged for verifying the integrity of checkpointed state used to recover from both soft errors and process failures. Our results show the performance efficiency and resiliency benefit of employing the low overhead detector with high frequency within the checkpoint interval, so that timely soft error recovery can take place, resulting in less re-computed work.

Ashraf, Rizwan↗
DOE OSTI2014

A stochastic thermostat algorithm for coarse-grained thermomechanical modeling of large-scale soft matters: Theory and application to microfilaments

As all-atom molecular dynamics method is limited by its enormous computational cost, various coarse-grained strategies have been developed to extend the length scale of soft matters in the modeling of mechanical behaviors. However, the classical thermostat algorithm in highly coarse-grained molecular dynamics method would underestimate the thermodynamic behaviors of soft matters (e.g. microfilaments in cells), which can weaken the ability of materials to overcome local energy traps in granular modeling. Based on all-atom molecular dynamics modeling of microfilament fragments (G-actin clusters), a new stochastic thermostat algorithm is developed to retain the representation of thermodynamic properties of microfilaments at extra coarse-grained level. The accuracy of this stochastic thermostat algorithm is validated by all-atom MD simulation. This new stochastic thermostat algorithm provides an efficient way to investigate the thermomechanical properties of large-scale soft matters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A Soft-Matter Biomolecular Memristor Synapse for Neuromorphic Systems

The goal of neuromorphic computing is to recreate the computational power and efficiency of the human brain with circuitry. The ability of the brain to solve complex real time tasks, while consuming 20 W of power on average, is made possible through its connection density, adaptability, and parallel processing. Recreating these features using traditional electronics circuit elements is incredibly difficult, and therefore, soft-matter memristors made of biomolecules similar to those found in biological synapses and capable of emulating various synaptic features can be used as neuromorphic hardware. In this work, we introduce and experimentally demonstrate an electronic neuron circuit capable of interacting with ionic, soft-matter memristors. These memristors are proven to exhibit short-term plasticity, especially paired-pulse facilitation and depression found in presynaptic terminals - features that are not found in state-of-the-art solid-state memristors. We make use of these features for applications in online learning by developing a synapse-neuron circuit which implements spike-rate-dependent plasticity (SRDP) as a learning function.

Weiss, Ryan↗
DOE OSTI2024

Fast Room-Temperature Mg-Ion Conduction in Clay-Like Halide Glassy Electrolytes

The discovery of mechanically soft solid-state materials with fast Mg-ion conduction is crucial for the development of solid-state magnesium batteries. In this paper, novel magnesium gallium halide compounds are reported that achieve high ionic conductivity of 0.47 mS cm -1 at room temperature. These Mg-ion conductors obtained by ball milling Mg and Ga salts exhibit clay-like mechanical properties, enabling intimate contact at the electrode–electrolyte interface during battery cycling. With a combination of experimental and computational analysis, this study identifies that the soft-clay formation is induced by partial anion exchange during milling. This partial anion exchange creates undercoordinated magnesium ions in a chlorine-rich environment, yielding fast Mg-ion conduction. This work demonstrates the potential of clay-like halide electrolytes for all-solid-state magnesium batteries, with possible further extension to other multivalent battery systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Energy-Energy Correlation in the back-to-back limit at N 3 LO and N 3 LL'

We present the analytic formula for the Energy-Energy Correlation (EEC) in electron-positron annihilation computed in perturbative QCD to next-to-next-to-next-to-leading order (N 3 LO) in the back-to-back limit. In particular, we consider the EEC arising from the annihilation of an electron-positron pair into a virtual photon as well as a Higgs boson and their subsequent inclusive decay into hadrons. Our computation is based on a factorization theorem of the EEC formulated within Soft-Collinear Effective Theory (SCET) for the back-to-back limit. We obtain the last missing ingredient for our computation — the jet function — from a recent calculation of the transverse-momentum dependent fragmentation function (TMDFF) at N 3 LO. We combine the newly obtained N 3 LO jet function with the well known hard and soft function to predict the EEC in the back-to-back limit. The leading transcendental contribution of our analytic formula agrees with previously obtained results in N = 4 supersymmetric Yang-Mills theory. We obtain the N = 2 Mellin moment of the bulk region of the EEC using momentum sum rules. Finally, we obtain the first resummation of the EEC in the back-to-back limit at N 3 LL' accuracy, resulting in a factor of ~ 4 reduction of uncertainties in the peak region compared to N 3 LL predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Robust optimization for intensity-modulated proton therapy with soft spot sensitivity regularization

In this work, we developed a novel computationally efficient robust optimization method for IMPT. The robustness is calculated as the spot sensitivity to both range and shift perturbations. The dose fidelity term is then regularized by the sensitivity term for the flexibility and trade-off between the dosimetry and the robustness. In the stress test, SenR is more resilient to unexpected uncertainties. These advantages in combination with its fast computation time make it a viable candidate for clinical IMPT planning.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1992

In the soft-to-hard technical spectrum: Where is software engineering?

In the computer journals and tabloids, there have been a plethora of articles written about the software engineering field. But while advocates of the need for an engineering approach to software development, it is impressive how many authors have treated the subject of software engineering without adequately addressing the fundamentals of what engineering as a discipline consists of. A discussion is presented of the various related facets of this issue in a logical framework to advance the thesis that the software development process is necessarily an engineering process. The purpose is to examine more of the details of the issue of whether or not the design and development of software for digital computer processing systems should be both viewed and treated as a legitimate field of professional engineering. Also, the type of academic and professional level education programs that would be required to support a software engineering discipline is examined.

Leibfried, Theodore F.↗
DOE OSTI2022

Soft integrals and soft anomalous dimensions at $\mathrm{N^3LO}$ and beyond

We calculate soft phase-space and loop master integrals for the computation of color-singlet cross sections through N 3 LO in perturbative QCD. Our results are functions of homogeneous transcendental weight and include the first nine terms in the expansion in the dimensional regulator ϵ. We discuss the application of our results to the computation of deeply-inelastic scattering and e + e - annihilation processes. We use these results to compute the perturbative coefficient functions for the Drell-Yan and gluon-fusion Higgs boson production cross sections to higher orders in ϵ through N 3 LO in QCD in the limit where only soft partons are produced on top of the colorless final state. Furthermore, we extract the anomalous dimension of the inclusive threshold soft function and of the N-Jettiness beam and jet functions to N 4 LO in perturbative QCD.

higher-order perturbative calculations↗
DOE OSTI2017

Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics

We introduce the “tensor-train split-operator Fourier transform” (TT-SOFT) method for simulations of multidimensional nonadiabatic quantum dynamics. TT-SOFT is essentially the grid-based SOFT method implemented in dynamically adaptive tensor-train representations. In the same spirit of all matrix product states, the tensor-train format enables the representation, propagation, and computation of observables of multidimensional wave functions in terms of the grid-based wavepacket tensor components, bypassing the need of actually computing the wave function in its full-rank tensor product grid space. We demonstrate the accuracy and efficiency of the TT-SOFT method as applied to propagation of 24-dimensional wave packets, describing the S 1 / S 2 interconversion dynamics of pyrazine after UV photoexcitation to the S 2 state. Furthermore, our results show that the TT-SOFT method is a powerful computational approach for simulations of quantum dynamics of polyatomic systems since it avoids the exponential scaling problem of full-rank grid-based representations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗