Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Finite”

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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Investigation of finite-size effects in chemical bonding of AuPd nanoalloys

In this paper, the size-dependent changes in energetic, vibrational, and electronic properties of C–O gas molecule interacting with surface Pd atom of a variety of AuPd nanoalloy structures are investigated by means of first principles calculations. The variation in C–O adsorption energies, C–O vibration frequencies (ν{sub C−O}), and Pd d-bond centers (ε{sub d}) on a series of non-supported Au{sub n−1}–Pd{sub 1} nanoparticles (with n varying from 13 to 147) and on two semi-finite surfaces are inspected with cluster size. We demonstrate for the first time that, with small AuPd bimetallic three-dimensional clusters as TOh{sub 38}, one can reach cluster size convergence even for such a sensitive observable as the adsorption energy on a metal surface. Indeed, the results show that the adsorbate-induced perturbation is extremely local and it only concerns the isolated Pd interacting with the reactive gas molecule. Except for 13 atom clusters, in which molecular behaviour is predominant, no finite-size effects are observed for surface Pd atom substituted in AuPd free nanoclusters above 38 atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Liquid crystal free energy relaxation by a theoretically informed Monte Carlo method using a finite element quadrature approach

A theoretically informed Monte Carlo method is proposed for Monte Carlo simulation of liquid crystals on the basis of theoretical representations in terms of coarse-grained free energy functionals. The free energy functional is described in the framework of the Landau-de Gennes formalism. A piecewise finite element discretization is used to approximate the alignment field, thereby providing an excellent geometrical representation of curved interfaces and accurate integration of the free energy. The method is suitable for situations where the free energy functional includes highly non-linear terms, including chirality or high-order deformation modes. Finally, the validity of the method is established by comparing the results of Monte Carlo simulations to traditional Ginzburg-Landau minimizations of the free energy using a finite difference scheme, and its usefulness is demonstrated in the context of simulations of chiral liquid crystal droplets with and without nanoparticle inclusions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Equation of state for QCD at finite temperature and density. Resummation versus lattice data

The perturbative series for finite-temperature field theories has very poor convergence properties and one needs a way to reorganize it. In this talk, I review two ways of reorganizing the perturbative series for field theories at finite temperature and chemical potential, namely hard-thermal-loop perturbation theory (HTLpt) and dimensional reduction (DR). I will present results for the pressure, trace anomaly, speed of sound, and the quark susceptibilities from a 3-loop HTLpt calculation and for the quark susceptibilities using DR at four loops. A careful comparison with available lattice data shows good agreement for a number of physical quantities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Pair correlations of dipole emitters in a finite charged-sheet structure

The pair correlations arising from the cooperative emission from the joint first excited states of two identical dipole emitters localised within a finite ordered charged-sheet structure (FCSS) are investigated. The FCSS consists of a finite number of charged-sheets separating dielectric layers. The rates of de-excitation corresponding to a pair of states, namely the symmetric state and anti-symmetric state, are evaluated. The study of field-matter interactions of this kind in such a context would be useful for the development of quantum-information and the realisation of quantum-computing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Lineshape theory of pigment-protein complexes: How the finite relaxation time of nuclei influences the exciton relaxation-induced lifetime broadening

In pigment-protein complexes, often the excited states are partially delocalized and the exciton-vibrational coupling in the basis of delocalized states contains large diagonal and small off-diagonal elements. This inequality may be used to introduce potential energy surfaces (PESs) of exciton states and to treat the inter-PES coupling in Markov and secular approximations. The resulting lineshape function consists of a Lorentzian peak that is broadened by the finite lifetime of the exciton states caused by the inter-PES coupling and a vibrational sideband that results from the mutual displacement of the excitonic PESs with respect to that of the ground state. So far analytical expressions have been derived that relate the exciton relaxation-induced lifetime broadening to the Redfield [T. Renger and R. A. Marcus, J. Chem. Phys. 116, 9997 (2002)] or modified Redfield [M. Schröder, U. Kleinekathöfer, and M. Schreiber, J. Chem. Phys. 124, 084903 (2006)] rate constants of exciton relaxation, assuming that intra-PES nuclear relaxation is fast compared to inter-PES transfer. Here, we go beyond this approximation and provide an analytical expression, termed Non-equilibrium Modified Redfield (NeMoR) theory, for the lifetime broadening that takes into account the finite nuclear relaxation time. In an application of the theory to molecular dimers, we find that, for a widely used experimental spectral density of the exciton-vibrational coupling of pigment-protein complexes, the NeMoR spectrum at low-temperatures (T < 150 K) is better approximated by Redfield than by modified Redfield theory. At room temperature, the lifetime broadening obtained with Redfield theory underestimates the NeMoR broadening, whereas modified Redfield theory overestimates it by a similar amount. A fortuitous error compensation in Redfield theory is found to explain the good performance of this theory at low temperatures. Since steady state spectra of PPCs are often measured at low temperatures, Redfield theory still provides a numerically efficient alternative to NeMoR theory. At higher temperatures, we suggest to use NeMoR theory, because it has the same numerical costs as modified Redfield theory, but is more accurate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Characterization of the lid-driven cavity magnetohydrodynamic flow at finite magnetic Reynolds numbers using far-field magnetic boundary conditions

The lid-driven cavity (LDC) flow is a canonic hydrodynamic problem. In this work, a 3D LDC flow of electrically conducting, incompressible fluid is studied numerically in the presence of a strong magnetic field, which is applied parallel to the lid plane and perpendicular to the direction of the lid motion. The cavity has electrically conducting walls of finite thickness and an infinitely thin moving lid. The problem is characterized by three dimensionless parameters: the Reynolds number ( Re ), the Hartmann number ( Ha ), and the magnetic Reynolds number ( Re m ). The primary research focus is on the effect of Re m , which was changed in the study from Re m $\ll$ 1 to the maximal Re m = 2000 at which dynamo action may be expected, while Ha = 100 and Re = 2000. The computational approach is based on the utilization of far-field magnetic boundary conditions by solving the full magnetohydrodynamic (MHD) flow problem at finite Re m for a multi-material domain composed of the inner conducting liquid, conducting walls, and sufficiently large insulating outer domain called “vacuum” (the induced magnetic field vanishes at the vacuum boundaries) using a fractional-step method. Lastly, the computed results show many interesting features with regard to the effect of Re m on the MHD boundary layer and the bulk flow, generation of a magnetic field and its penetration into vacuum, energy balance, tendency of the magnetic field to become frozen in the fluid and associated magnetic flux expulsion, transition to unsteady flows, and self-excitation of the magnetic field and the associated dynamo-type action at high Re m

42 ENGINEERING↗
DOE OSTI2020

Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

In this work, we discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas (UEG) at warm, dense conditions, and some simple materials. The performance of model systems at high temperatures is encouraging: for the one-dimensional Hubbard model, FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at U = 8, and it allows for the computation of systematically improvable exchange–correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic ab initio calculations on materials

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble

Finite temperature auxiliary field-based quantum Monte Carlo methods, including determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates such as superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi–Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe that our novel use of HS-transformed operators to implement algorithms originally derived for non-interacting systems will motivate the development of a variety of other methods and anticipate that our technique will enable direct performance comparisons against other many-body approaches formulated in the canonical ensemble.

Shen, Tong (ORCID:0000000206292468)↗
DOE OSTI2022

Finite boundary effects on the spherical Rayleigh–Taylor instability between viscous fluids

For the Rayleigh–Taylor unstable arrangement of a viscous fluid sphere embedded in a finite viscous fluid spherical shell with a rigid boundary and a radially directed acceleration, a dispersion relation is developed from a linear stability analysis using the method of normal modes. [Formula: see text] is the radially directed acceleration at the interface. ρ i denotes the density, μ i is the viscosity, and R i is the radius, where i = 1 is the inner sphere and i = 2 is the outer sphere. The dispersion relation is a function of the following dimensionless variables: viscosity ratio [Formula: see text], density ratio [Formula: see text], spherical harmonic mode n, [Formula: see text], [Formula: see text], and the dimensionless growth rate [Formula: see text], where σ is the exponential growth rate. We show that the boundedness provided by the outer spherical shell has a strong influence on the instability behavior, which is reflected not only in the modulation of the growth rate but also in the selection of the most unstable modes that are physically possible. This outer boundary effect is quantified by the relative magnitude of the radius ratio H. We find that when H is close to unity, lower order harmonics are excluded from becoming the most unstable within a vast region of the parameter space. In other words, the effect of H has precedence over the other controlling parameters d, B, and a wide range of s in establishing what the lowest most unstable mode can be. When H ~ 1, low order harmonics can become the most unstable only for s >> 1. However, in the limit when s → ∞, we show that the most unstable mode is n = 1 and derive the dispersion relation in this limit. The exclusion of most unstable low order harmonics caused by a finite outer boundary is not realized when the outer boundary extends beyond a certain threshold length-scale in which case all modes are equally possible depending on the value of B.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Supervised learning and the finite-temperature string method for computing committor functions and reaction rates

A central object in the computational studies of rare events is the committor function. Though costly to compute, the committor function encodes complete mechanistic information of the processes involving rare events, including reaction rates and transition-state ensembles. Under the framework of transition path theory, Rotskoff et al. [Proceedings of the 2nd Mathematical and Scientific Machine Learning Conference, Proceedings of Machine Learning Research (PLMR, 2022), Vol. 145, pp. 757–780] proposes an algorithm where a feedback loop couples a neural network that models the committor function with importance sampling, mainly umbrella sampling, which collects data needed for adaptive training. Here, in this work, we show additional modifications are needed to improve the accuracy of the algorithm. The first modification adds elements of supervised learning, which allows the neural network to improve its prediction by fitting to sample-mean estimates of committor values obtained from short molecular dynamics trajectories. The second modification replaces the committor-based umbrella sampling with the finite-temperature string (FTS) method, which enables homogeneous sampling in regions where transition pathways are located. We test our modifications on low-dimensional systems with non-convex potential energy where reference solutions can be found via analytical or finite element methods, and show how combining supervised learning and the FTS method yields accurate computation of committor functions and reaction rates. We also provide an error analysis for algorithms that use the FTS method, using which reaction rates can be accurately estimated during training with a small number of samples. The methods are then applied to a molecular system in which no reference solution is known, where accurate computations of committor functions and reaction rates can still be obtained.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

Molecular simulations serve as indispensable tools for investigating the kinetics and elucidating the mechanism of hindered ion transport across nanoporous membranes. In particular, recent advancements in advanced sampling techniques have made it possible to access translocation timescales spanning several orders of magnitude. In our prior study [Shoemaker et al., J. Chem. Theory Comput. 18, 7142 (2022)], we identified significant finite size artifacts in simulations of pressure-driven hindered ion transport through nanoporous graphitic membranes. We introduced the ideal conductor model, which effectively corrects for such artifacts by assuming the feed to be an ideal conductor. In the present work, we introduce the ideal conductor dielectric model (Icdm), a generalization of our earlier model, which accounts for the dielectric properties of both the membrane and the filtrate. Using the Icdm model substantially enhances the agreement among corrected free energy profiles obtained from systems of varying sizes, with notable improvements observed in regions proximate to the pore exit. Moreover, the model has the capability to consider secondary ion passage events, including the transport of a co-ion subsequent to the traversal of a counter-ion, a feature that is absent in our original model. We also investigate the sensitivity of the new model to various implementation details. The Icdm model offers a universally applicable framework for addressing finite size artifacts in molecular simulations of ion transport. It stands as a significant advancement in our quest to use molecular simulations to comprehensively understand and manipulate ion transport processes through nanoporous membranes.

Chemistry↗
DOE OSTI2024

Effects of wave damping and finite perpendicular scale on three-dimensional Alfvén wave parametric decay in low-beta plasmas

Shear Alfvén wave parametric decay instability (PDI) provides a potential path toward significant wave dissipation and plasma heating. However, fundamental questions regarding how PDI is excited in a realistic three-dimensional (3D) open system and how the finite perpendicular wave scale—as found in both laboratory and space plasmas—affects the excitation remain poorly understood. Here, we present the first 3D, open-boundary, hybrid kinetic-fluid simulations of kinetic Alfvén wave PDI in low-beta plasmas. Key findings are that the PDI excitation is strongly limited by the wave damping present, including electron–ion collisional damping (represented by a constant resistivity) and geometrical attenuation associated with the finite-scale Alfvén wave, and ion Landau damping of the child acoustic wave. The perpendicular wave scale alone, however, plays no discernible role: waves of different perpendicular scales exhibit similar instability excitation as long as the magnitude of the parallel ponderomotive force remains unchanged. These findings are corroborated by theoretical analysis and estimates. This new understanding of 3D kinetic Alfvén wave PDI physics is essential for laboratory study of the basic plasma process and may also aid future evaluation of the relevance/role of PDI in low-beta space plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Calibrating a finite-strain phase-field model of fracture for bonded granular materials with uncertainty quantification

To study the mechanical behavior of mock high explosives, an experimental and simulation program was developed to calibrate, with quantified uncertainty, a material model of the bonded granular material Idoxuridine and nitroplasticized Estane-5703. This paper reports on the efficacy of such a framework as a generalizable methodology for calibrating material models against experimental data with uncertainty quantification. Additionally, this paper studies the effect of two manufacturing temperatures and three initial granular configurations on the unconfined compressive behavior of the resulting bonded granular materials. In each of these cases, the same calibration framework was used; in that, hundreds of high-fidelity direct numerical simulations using a new, graphics processing unit-enabled, high-performance finite element method software, Ratel, were run to calibrate a finite-strain phase-field fracture model against experimental data. It was found that manufacturing temperature influenced the elastic response of the mock high explosives, with higher temperatures yielding a stiffer response. By contrast, it was found that the initial configuration of the grains had a negligible impact on the overall behavior of the mock high explosives though it remains possible that local damage accumulation within the specimens could be altered by the initial configurations. Overall, the calibration framework was successful at creating well-calibrated models, showing its usefulness as an engineering and scientific tool.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Finite groups with Hall {pi}-subgroups

New classes of finite groups with Hall {pi}-subgroups that have the Sylow properties are constructed and studied. The classes of groups C{sub {pi}} and D{sub {pi}} introduced by P. Hall are substantially extended. Necessary and sufficient conditions are established under which a finite group has Hall {pi}-subgroups. D-Theorems generalizing D-theorems of P. Hall, Wielandt, Baer, and Hartley are obtained. Bibliography: 30 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

A formula for the weight of a minimal filling of a finite metric space

We consider the problem of finding a minimal filling for a finite metric space, that is, a weighted graph of minimal weight joining a given finite metric space. We obtain a minimax formula for the weight of the minimal filling, which we use to prove various properties of minimal fillings. Bibliography: 10 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Approximation of functions in variable-exponent Lebesgue and Sobolev spaces by finite Fourier-Haar series

The paper deals with the space L{sup p(x)} consisting of classes of real measurable functions f(x) on [0,1] with finite integral ∫{sub 0}{sup 1}|f(x)|{sup p(x)} dx. If 1≤p(x)≤ p-bar <∞, then the space L{sup p(x)} can be made into a Banach space with the norm ∥f∥{sub p(⋅)}=inf(α > 0:∫{sub 0}{sup 1}|f(x)/α|{sup p(x)} dx≤ 1). The inequality ∥f−Q{sub n}(f)∥{sub p(⋅)}≤c(p)Ω(f,1/n){sub p(⋅)}, which is an analogue of the first Jackson theorem, is shown to hold for the finite Fourier-Haar series Q{sub n}(f), provided that the variable exponent p(x) satisfies the condition |p(x)−p(y)|ln (1/|x−y|)≤ c. Here, Ω(f,δ){sub p(⋅)} is the modulus of continuity in L{sup p(x)} defined in terms of Steklov functions. If the function f(x) lies in the Sobolev space W{sub p(⋅)}{sup 1} with variable exponent p(x), it is shown that ∥f−Q{sub n}(f)∥{sub p(⋅)}≤c(p)/n∥f{sup ′}∥{sub p(⋅)}. Methods for estimating the deviation |f(x)−Q{sub n}(f,x)| for f(x)∈W{sub p(⋅)}{sup 1} at a given point x∈[0,1] are also examined. The value of sup{sub f∈W{sub p{sup 1}(1)}}|f(x)−Q{sub n}(f,x)| is calculated in the case when p(x)≡p= const, where W{sub p}{sup 1}(1)=(f∈W{sub p}{sup 1}:∥f{sup ′}∥{sub p(⋅)}≤1). Bibliography: 17 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Irreducible representations of finitely generated nilpotent groups

We prove that irreducible complex representations of finitely generated nilpotent groups are monomial if and only if they have finite weight, which was conjectured by Parshin. Note that we consider (possibly infinite-dimensional) representations without any topological structure. In addition, we prove that for certain induced representations, irreducibility is implied by Schur irreducibility. Both results are obtained in a more general form for representations over an arbitrary field. Bibliography: 21 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Finite-temperature vibrational full configuration interaction

Thermodynamic functions of an ideal molecular gas due to its anharmonic vibrations are evaluated in a wide range of temperature (T) by the vibrational full-configuration-interaction (FCI) method using a quartic force field and a finite number (N) of harmonic-oscillator basis functions along each normal mode. The thermodynamic functions considered are the grand potential (Ω), internal energy (U), and entropy (S). They are compared with those obtained from the Bose–Einstein theory with or without truncation of the harmonic-oscillator basis functions after quantum number N–1. The comparison reveals that the finite-basis-set errors in Ω and U are, respectively, k B Tln(k B T/Nℏω) and k B T per mode in the high-T limit, obscuring anharmonic effects when k B T > ℏω, where ω is the lowest mode frequency. Here, the benchmark data for several low-order perturbation corrections to Ω, U, and S are also obtained as the numerical derivatives of their FCI values with respect to dimensionless perturbation strength, and the domain of T and N in which these data are reliable (for the N → ∞ limits) is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗