Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Function approximation”

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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Electrochromic mirror using viologen-anchored nanoparticles

Highlights: • Three types of ECM device were fabricated using viologen-anchored ECDs. • The devices were investigated according to their optical structures. • The anti-reflection material affects the reflectance and the coloration efficiency. • The device design of ECMs is a crucial factor for clear reflected images. - Abstract: Electrochromic mirrors (ECMs) that are used in automobile mirrors need to have high reflectance, a high contrast ratio, and a clear image. In particular, it is critical that distortions of clear images are minimized for safety. Therefore, an ECM is fabricated using viologen-anchored nanoparticles and a magnesium fluoride (MgF{sub 2}) layer with an anti-reflection function. The ECM has approximately 30.42% in the reflectance dynamic range and 125 cm{sup 2}/C high coloration efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Parton Energy Loss in the Generalized High-Twist Approach

In this work, we calculate the radiative parton energy loss in the deeply inelastic scattering (DIS) off a large nucleus within a generalized high-twist approach. The final gluon radiation spectrum is a convolution of the hard partonic part and the transverse momentum dependent (TMD) quark-gluon correlation function, without the twist expansion in the transverse momentum of the initial gluons used in original high twist approach. The TMD quark-gluon correlation function can be factorized approximately as the product of initial quark distribution and TMD gluon distribution which can be used to define the generalized or TMD jet transport coefficient. The radiation spectrum will recover the Gylassy-Levai-Vitev (GLV) result in the first order of the opacity expansion, under the static scattering center and soft gluon radiation approximation. We also investigate numerically the difference as a result of the soft gluon radiation approximation, under the static scattering center approximation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

A buoyancy–shear–drag-based turbulence model for Rayleigh–Taylor, reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz mixing

A phenomenological turbulence model for Rayleigh–Taylor, reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz instability-induced mixing is developed using a general buoyancy–shear–drag model. Analytic solutions to the simplified model equations corresponding to each instability are derived separately, which are then used to calibrate the model coefficients to predict specific values of the mixing layer growth parameters and exponents. The buoyancy-shear–drag equations for the bubble and spike mixing layer widths are then solved numerically, and a turbulent diffusivity (or viscosity) is constructed dimensionally as the product of the mixing layer width, h, and its time-derivative, dh/dt. Surrogate turbulent fields are then constructed by multiplying a presumed, approximate self-similar spatial profile by appropriate functions of h and dh/dt. Using several simplifying approximations, the turbulent diffusion equations satisfied by the mean mass fraction and mean shear velocity are solved analytically in a reference frame moving with the mean advection velocity, and it is shown that the mean fields evolve in space and time as expected. The explicit modeling and solution of turbulent transport equations (e.g., for the turbulent kinetic energy and its dissipation rate or a lengthscale) are not required. By using separate equations for the bubble and spike evolution, the model naturally captures the asymmetry induced by an increasing density contrast between the heavy and light fluids. The model also includes molecular dissipation and diffusion, and therefore, can describe transition to fully-developed turbulence if the initial turbulent diffusivity/viscosity is much smaller than the molecular diffusivity/viscosity. This model is applied to constant-acceleration Rayleigh–Taylor, impulsively reshocked Richtmyer–Meshkov, and variable-density Kelvin–Helmholtz mixing layers to demonstrate its utility. It is shown that the numerical solutions of the model calibrated using specific values of the instability growth parameters and exponents: (1) produces mixing layer widths in agreement with the expected self-similar growth power laws; (2) gives spatiotemporal profiles of turbulent fields that are expected and consistent with previous results; (3) predicts the expected power-law growths and decays of the spatially-integrated turbulent fields, and; (4) gives spatiotemporal profiles of the mean fields that are expected and consistent with previous results. This relatively simple model can be implemented numerically, and is expected to be useful for fundamental as well as astrophysical and inertial confinement fusion applications.

42 ENGINEERING↗
DOE OSTI2018

Extracting Grain Orientations from EBSD Patterns of Polycrystalline Materials Using Convolutional Neural Networks

Abstract We present a deep learning approach to the indexing of electron backscatter diffraction (EBSD) patterns. We design and implement a deep convolutional neural network architecture to predict crystal orientation from the EBSD patterns. We design a differentiable approximation to the disorientation function between the predicted crystal orientation and the ground truth; the deep learning model optimizes for the mean disorientation error between the predicted crystal orientation and the ground truth using stochastic gradient descent. The deep learning model is trained using 374,852 EBSD patterns of polycrystalline nickel from simulation and evaluated using 1,000 experimental EBSD patterns of polycrystalline nickel. The deep learning model results in a mean disorientation error of 0.548° compared to 0.652° using dictionary based indexing.

Materials Science↗
DOE OSTI2023

Bimetallic-Derived Catalytic Structures for CO 2 -Assisted Ethane Activation

In recent years, the simultaneous upgrading of CO 2 and ethane has emerged as a promising approach for generating valuable gaseous (CO, H 2 , and ethylene) and liquid (aromatics and C 3 oxygenates) chemicals from the greenhouse gas CO 2 and large-reserved shale gas. The key challenges for controlling product selectivity lie in the selective C-H and C-C bond cleavage of ethane with the assistance of CO 2 . Bimetallic-derived catalysts likely undergo alloying or oxygen-induced segregation under reaction conditions, thus providing diverse types of interfacial sites, e.g., metal/support (M/M'O x ) interface and metal oxide/metal (M'O x /M) inverse interface, that are beneficial for selective CO 2 -assisted ethane upgrading. The alloying extent can be initially predicted by cohesive energy and atomic radius (or Wigner-Seitz radius), while the preference for segregation to form the on-top suboxide can be approximated using the work function, electronegativity, and binding strength of adsorbed oxygen. Furthermore, bimetallic-derived catalysts are typically supported on high surface area oxides. Modifying the reducibility and acidity/basicity of the oxide supports and introducing surface defects facilitate CO 2 activation and oxygen supplies for ethane activation. Using in situ synchrotron characterization and density functional theory (DFT) calculations, we found that the electronic properties of oxygen species influence the selective cleavage of C-H/C-C bonds in ethane, with electron-deficient oxygen over the metal (or alloy) surface promoting nonselective bond scission to produce syngas and electron-enriched oxygen over the metal oxide/metal interface enhancing selective C-H scission to yield ethylene. Here, we further demonstrate that the preferred structures of the catalyst surfaces, either alloy surfaces or metal oxide/metal inverse interfaces, can be controlled through the appropriate choice of metal combinations and their atomic ratios. Through a comprehensive comparison of experimental results and DFT calculations, the selectivity of C-C/C-H bond scission is correlated with the thermodynamically favorable bimetallic-derived structures (i.e., alloy surfaces or metal oxide/metal inverse interfaces) under reaction conditions over a wide range of bimetallic catalysts. These findings not only offer structural and mechanistic insights into bimetallic-derived catalysts but also provide design principles for selective catalysts for CO 2 -assisted activation of ethane and other light alkanes. This Account concludes by discussing challenges and opportunities in designing advanced bimetallic-derived catalysts, incorporating new reaction chemistries for other products, employing precise synthesis strategies for well-defined structures with optimized site densities, and leveraging time/spatial/energy-resolved in situ spectroscopy/scattering/microscopy techniques for comprehensive structural analysis. The research methodologies established here are helpful for the investigation of dynamic alloy and interfacial structures and should inspire more efforts toward the simultaneous upgrading of CO 2 and shale gas.

03 NATURAL GAS↗
DOE OSTI2021

Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem

For this work, we calculated the vertical ionization energies (VIE) of 99 species in two ways to examine the accuracy of several long-range-corrected (LC) hybrid meta functionals in comparison with a gradient approximation (GA), global hybrids, and doubly hybrids. In the category of LC functionals, we examined both those with meta ingredients (i.e., that depend on the kinetic energy density) and those without them. The LC-hybrid meta functionals examined are M11, revM11, M11plus, and ωB97M-V. The reference data used to assess accuracy consist of 95 molecules and 4 atoms in the GW100 set. The two methods studied are the ΔSCF method (involving the difference of neutral and cation self-consistent field (SCF) energies) and the ionization energy theorem (involving the orbital energy of the highest occupied molecular orbital, HOMO). We calculated linear correlation coefficients (r 2 ) and mean absolute deviations (MADs) between each approach and the reference VIE value from the CCSD(T)/def2-TZVPP level of theory. We compared the new LC-hybrid meta calculations to calculations with the 10 functionals in a previous VIE study by Brémond et al. and to the calculations with LC-BLYP (LC-Becke, Lee–Yang–Parr), CAM-B3LYP (Coulomb-attenuating-method Becke-3-parameter Lee–Yang–Parr), LC-ωHPBE, and ωB97X-D. The results show that Minnesota LC-hybrid meta functionals have the smallest mean absolute deviation of ionization energy theorem VIEs with the reference data; the LC-ωHPBE functional also does quite well in this test. This is very encouraging and indicates that LC-hybrid meta functionals would be the best starting points for the tuning strategy that has been shown to be a very good procedure for improving time-dependent density functional calculations, and it also helps explain the good success of LC-hybrid meta functionals for molecular excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

The development of novel energy materials and fuels is required to expand current available energy sources. Aiming to reach this goal, there is growing interest in using molecular hydrogen as an energy carrier due to its abundance and high energy density. Liquid organic hydrogen carriers (LOHCs) are a promising route to the large-scale storage and transport of hydrogen for use in the energy economy. The search for thermodynamically viable LOHC molecules for real world use has led to a set of constraints on the dehydrogenation enthalpy and the minimum gravimetric hydrogen capacity. These constraints allow one to formulate the search for an ideal LOHC candidate molecule as an optimization problem well suited to the strengths of machine learning and artificial intelligence computational approaches. A critical barrier to a large-scale, high-throughput screening of LOHC candidate molecules is the lack of reliable training data. Computational electronic structure methods including density functional theory, coupled cluster approximations, and diffusion Monte Carlo can be used to provide training data where experimental data are either unreliable or do not exist. In this work, we use these methods to calculate the dehydrogenation energies and enthalpies of candidate LOHC molecules.

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

Electronic Structure of Excitons in Hematite Fe 2 O 3

We present a computational study of the electronic structure of excitons in hematite Fe 2 O 3 using density functional theory (DFT) and time-dependent DFT theory. Excitons resulting from solar light absorption are precursors to photogenerated charge carriers, which are the active species in solar-to-fuel redox conversions. Upon vertical excitation, the lowest energy exciton is found to have a multideterminantal wave function, describing an electron excited from O 2p states to Fe 3d states of the nearest basal plane, possibly supporting a recent XUV-derived exciton structure with a radius of a single Fe–O bond. Subsequently, the exciton self-traps into stable electron–hole pair structures whose wave functions are well-approximated by single excitations conveniently labeled “HOMO–LUMO”. Self-trapping yields electron–hole pair structures whereby the electron state (electron polaron-like) is separated from the hole state (hole polaron-like) by 3, 5, 7, 9, ... basal planes in structures referred to as Exc-3, Exc-5, Exc-7, Exc-9, ... The natural transition orbitals (electron–hole states) exhibit a strong “localized” character. The hole state is best described as a (FeO 6 ) + octahedral moiety carrying ~0.65 h + charge, and overall ~70% of the hole is assigned to O 2p atomic states, mostly on the four (4) equatorial O atoms of the moiety. The electron state is best described as a (FeFe) – moiety carrying ~0.80 e – charge in Fe 3d atomic states. The lattice distortions around the hole site exhibit Fe–O bond shortening due to the removal of electron density from an orbital state with O–Fe–O antibonding character. The electron site shows Fe–Fe distance shortening due to excess electron density added to an orbital state with in-phase Fe–Fe interactions. Furthermore, these excitonic structures with increasing electron–hole separation can be viewed as the onset of exciton separation into isolated electrons and hole polarons.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The Quest for Accurate Liquid Water Properties from First Principles

Developing accurate ab initio molecular dynamics (AIMD) models that capture both electronic reorganization and nuclear quantum effects associated with hydrogen bonding is key to quantitative understanding of bulk water and its anomalies, as well as its role as a universal solvent. For condensed phase simulations, AIMD has typically relied on the generalized gradient approximation (GGA) of Density Functional Theory (DFT) as the underlying model chemistry for the potential energy surface, with nuclear quantum effects (NQEs) sometimes modeled by performing classical molecular dynamics simulations at elevated temperatures. Here we show that the properties of liquid water obtained from the meta-GGA B97M-rV functional, when evaluated using accelerated path integral molecular dynamics simulations, displays accuracy comparable to a computationally expensive dispersion corrected hybrid functional, revPBE0-D 3 . We show that the meta-GGA DFT reproduces bulk water properties including radial distribution functions, self-diffusion coefficients, and infrared (IR) spectra with comparable accuracy of a much more expensive hybrid functional. In conclusion, this work demonstrates that the underlying quality of a good DFT functional requires evaluation with quantum nuclei, and that high temperature simulations are a poor proxy for properly treating nuclear quantum effects.

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

Physics-Informed Deep Neural Networks for Learning Parameters and Constitutive Relationships in Subsurface Flow Problems

In this paper, we present a physics informed deep neural network (DNN) method for estimating parameters and unknown physics (constitutive relationships) in partial differential equation (PDE) models. We use PDEs in addition to measurements to train DNNs to approximate unknown parameters and constitutive relationships as well as states. The proposed approach increases the accuracy of DNN approximations of partially known functions when a limited number of measurements is available and allows for training DNNs when no direct measurements of the functions of interest are available. We employ physics informed DNNs to estimate the unknown space-dependent diffusion coefficient in a linear diffusion equation and an unknown constitutive relationship in a non-linear diffusion equation. For the parameter estimation problem, we assume that partial measurements of the coefficient and states are available and demonstrate that under these conditions, the proposed method is more accurate than state-of-the-art methods. For the non-linear diffusion PDE model with a fully unknown constitutive relationship (i.e., no measurements of constitutive relationship are available), the physics informed DNN method can accurately estimate the non-linear constitutive relationship based on state measurements only. Finally, we demonstrate that the proposed method remains accurate in the presence of measurement noise.

42 ENGINEERING↗
DOE OSTI2017

Interpretation of inverted photocurrent transients in organic lead halide perovskite solar cells: proof of the field screening by mobile ions and determination of the space charge layer widths

In Methyl Ammonium Lead Iodide (MAPI) perovskite solar cells, screening of the built-in field by mobile ions has been proposed as part of the cause of the large hysteresis observed in the current/voltage scans in many cells. Here, we show that photocurrent transients measured immediately (e.g. 100 μs) after a voltage step can provide direct evidence that this field screening exists. Just after a step to forward bias, the photocurrent transients are reversed in sign (i.e. inverted), and the magnitude of the inverted transients can be used to find an upper bound on the width of the space charge layers adjacent to the electrodes. This in turn provides a lower bound on the mobile charge concentration, which we find to be ≳1 x 10 17 cm -3 . Using a new photocurrent transient experiment, we show that the space charge layer thickness remains approximately constant as a function of bias, as expected for mobile ions in a solid electrolyte. We also discuss additional characteristics of the inverted photocurrent transients that imply either an unusually stable deep trapping, or a photo effect on the mobile ion conductivity.

14 SOLAR ENERGY↗
DOE OSTI2015

Thickness dependent quantum oscillations of transport properties in topological insulator Bi{sub 2}Te{sub 3} thin films

The dependences of the electrical conductivity, the Hall coefficient, and the Seebeck coefficient on the layer thickness d (d = 18−600 nm) of p-type topological insulator Bi{sub 2}Te{sub 3} thin films grown by thermal evaporation in vacuum on glass substrates were obtained at room temperature. In the thickness range of d = 18–100 nm, sustained oscillations with a substantial amplitude were revealed. The observed oscillations are well approximated by a harmonic function with a period Δd = (9.5 ± 0.5) nm. At d > 100 nm, the transport coefficients practically do not change as d is increased. The oscillations of the kinetic properties are attributed to the quantum size effects due to the hole confinement in the Bi{sub 2}Te{sub 3} quantum wells. The results of the theoretical calculations of Δd within the framework of a model of an infinitely deep potential well are in good agreement with the experimental results. It is suggested that the substantial amplitude of the oscillations and their sustained character as a function of d are connected with the topologically protected gapless surface states of Bi{sub 2}Te{sub 3} and are inherent to topological insulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Semiclassical limits of quantum partition functions on infinite graphs

We prove that if H denotes the operator corresponding to the canonical Dirichlet form on a possibly locally infinite weighted graph (X, b, m), and if v : X → ℝ is such that H + v/ħ is well-defined as a form sum for all ħ > 0, then the quantum partition function tr(e{sup −βħ(H+v/ħ)}) converges to ∑{sub x∈X}e{sup −βv(x)} as ħ → 0 +, for all β > 0, regardless of the fact whether e{sup −βv} is a priori summable or not. This fact can be interpreted as a semiclassical limit, and it allows geometric Weyl-type convergence results. We also prove natural generalizations of this semiclassical limit to a large class of covariant Schrödinger operators that act on sections in Hermitian vector bundle over (X, m, b), a result that particularly applies to magnetic Schrödinger operators that are defined on (X, m, b)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Phonon scattering limited performance of monolayer MoS{sub 2} and WSe{sub 2} n-MOSFET

In this paper we show the effect of electron-phonon scattering on the performance of monolayer (1L) MoS{sub 2} and WSe{sub 2} channel based n-MOSFETs. Electronic properties of the channel materials are evaluated using the local density approximation (LDA) in density functional theory (DFT). For phonon dispersion we employ the small displacement / frozen phonon calculations in DFT. Thereafter using the non-equilibrium Green’s function (NEGF) formalism, we study the effect of electron-phonon scattering and the contribution of various phonon modes on the performance of such devices. It is found that the performance of the WSe{sub 2} device is less impacted by phonon scattering, showing a ballisticity of 83% for 1L-WSe{sub 2} FET for channel length of 10 nm. Though 1L-MoS{sub 2} FET of similar dimension shows a lesser ballisticity of 75%. Also in the presence of scattering there exist a a 21–36% increase in the intrinsic delay time (τ) and a 10–18% reduction in peak transconductance (g{sub m}) for WSe{sub 2} and MoS{sub 2} devices respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2015

One-electron reduced density matrices of strongly correlated harmonium atoms

Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ω, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ω{sup 5/6} asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω{sup 2/3} scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill’s asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Half-metallic ferromagnetism in chalcopyrite type compounds ZnMX{sub 2} (M=Sc, V, Mn, Fe; X = P, As)

Electronic structure and magnetic properties of ZnMX{sub 2} (M=Sc, V, Mn and Fe; X= As and P) compounds in body centred tetragonal chalcopyrite structure have been investigated using first-principles calculations based on density functional theory (DFT) within the local spin density approximation (LSDA). The spin-polarized electronic band structure and density of states of all these compounds show that the spin-up electrons have metallic and the spin-down electrons have a semiconducting gap and the magnetic moment mainly originates from the strong spin polarization of 3d states of transition metal (M=Sc, V, Mn and Fe) atoms and p-like states of anion X (P and As) atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Semiclassical initial value representation for the quantum propagator in the Heisenberg interaction representation

One of the challenges facing on-the-fly ab initio semiclassical time evolution is the large expense needed to converge the computation. In this paper, we suggest that a significant saving in computational effort may be achieved by employing a semiclassical initial value representation (SCIVR) of the quantum propagator based on the Heisenberg interaction representation. We formulate and test numerically a modification and simplification of the previous semiclassical interaction representation of Shao and Makri [J. Chem. Phys. 113, 3681 (2000)]. The formulation is based on the wavefunction form of the semiclassical propagation instead of the operator form, and so is simpler and cheaper to implement. The semiclassical interaction representation has the advantage that the phase and prefactor vary relatively slowly as compared to the “standard” SCIVR methods. This improves its convergence properties significantly. Using a one-dimensional model system, the approximation is compared with Herman-Kluk’s frozen Gaussian and Heller’s thawed Gaussian approximations. The convergence properties of the interaction representation approach are shown to be favorable and indicate that the interaction representation is a viable way of incorporating on-the-fly force field information within a semiclassical framework.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Lattice parameters and electronic structure of BeMgZnO quaternary solid solutions: Experiment and theory

Be{sub x}Mg{sub y}Zn{sub 1−x−y}O semiconductor solid solutions are attractive for UV optoelectronics and electronic devices owing to their wide bandgap and capability of lattice-matching to ZnO. In this work, a combined experimental and theoretical study of lattice parameters, bandgaps, and underlying electronic properties, such as changes in band edge wavefunctions in Be{sub x}Mg{sub y}Zn{sub 1−x−y}O thin films, is carried out. Theoretical ab initio calculations predicting structural and electronic properties for the whole compositional range of materials are compared with experimental measurements from samples grown by plasma assisted molecular beam epitaxy on (0001) sapphire substrates. The measured a and c lattice parameters for the quaternary alloys Be{sub x}Mg{sub y}Zn{sub 1−x} with x = 0−0.19 and y = 0–0.52 are within 1%–2% of those calculated using generalized gradient approximation to the density functional theory. Additionally, composition independent ternary BeZnO and MgZnO bowing parameters were determined for a and c lattice parameters and the bandgap. The electronic properties were calculated using exchange tuned Heyd-Scuseria-Ernzerhof hybrid functional. The measured optical bandgaps of the quaternary alloys are in good agreement with those predicted by the theory. Strong localization of band edge wavefunctions near oxygen atoms for BeMgZnO alloy in comparison to the bulk ZnO is consistent with large Be-related bandgap bowing of BeZnO and BeMgZnO (6.94 eV). The results in aggregate show that precise control over lattice parameters by tuning the quaternary composition would allow strain control in Be{sub x}Mg{sub y}Zn{sub 1−x−y}O/ZnO heterostructures with possibility to achieve both compressive and tensile strain, where the latter supports formation of two-dimensional electron gas at the interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗