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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Non-Boussinesq subgrid-scale model with dynamic tensorial coefficients

A major drawback of Boussinesq-type subgrid-scale stress models used in large-eddy simulations is the inherent assumption of alignment between large-scale strain rates and filtered subgrid-stresses. A priori analyses using direct numerical simulation (DNS) data have shown that this assumption is invalid locally as subgrid-scale stresses are poorly correlated with the large-scale strain rates [J. Bardina, J. Ferziger, and W. Reynolds, Improved subgrid-scale models for large-eddy simulation, in Proceedings of the 13th Fluid and Plasmadynamics Conference, AIAA (1980); C. Meneveau and K. Katz, Scale-invariance and turbulence models for large-eddy simulation, Ann. Rev. Fluid Mech. 32, 1 (2000)]. In the present work, a new, non-Boussinesq subgrid-scale model is presented where the model coefficients are computed dynamically. Some previous non-Boussinesq models have observed issues in providing adequate dissipation of turbulent kinetic energy [e.g., Bardina et al., Proceedings of the 13th Fluid and Plasmadynamics Conference (1980); R. A. Clark, J. Ferziger, and W.C. Reynolds. Evaluation of subgrid-scale models using an accurately simulated turbulent flow, J. Fluid Mech. 91, 1 (1979); S. Stolz and N. A. Adams, An approximate deconvolution procedure for large-eddy simulation, Phys. Fluids 11, 1699 (1999)]; however, the present model is shown to provide sufficient dissipation using dynamic coefficients. Modeled subgrid-scale Reynolds stresses satisfy the consistency requirements of the governing equations for large-eddy simulation (LES), vanish in laminar flow and at solid boundaries, and have the correct asymptotic behavior in the near-wall region of a turbulent boundary layer. The new model, referred to as the dynamic tensor-coefficient Smagorinsky model (DTCSM), has been tested in simulations of canonical flows: decaying and forced homogeneous isotropic turbulence, and wall-modeled turbulent channel flow at high Reynolds numbers. The results show favorable agreement with DNS data. It has been shown that DTCSM offers similar predictive capabilities as the dynamic Smagorinsky model for canonical flows. In order to assess the performance of DTCSM in more complex flows, wall-modeled simulations of high Reynolds number flow over a Gaussian bump (Boeing speed bump) exhibiting smooth-body flow separation are performed. Predictions of surface pressure and skin friction, compared against DNS and experimental data, show improved accuracy from DTCSM in comparison to existing static coefficient (Vreman) and dynamic Smagorinsky model. The computational cost of performing LES with this model is up to 15% higher than the dynamic Smagorinsky model.

42 ENGINEERING↗
DOE OSTI2024

Role of Short-Range Order on Diffusion Coefficients in the Li–Mg Alloy

Li–Mg alloys are important because of their beneficial role in fostering uniform plating and stripping of lithium in all-solid-state batteries. The alloy Li x Mg 1–x forms a solid solution on the BCC crystal structure when the lithium content is greater than x ≈ 0.3. The activation barriers of lithium and magnesium exchanges with a vacancy, crucial for substitutional diffusion, are predicted to be exceptionally low and almost identical, with negligible dependence on the alloy composition. The equilibrium vacancy concentration at room temperature is predicted to be very low, and it also remains almost constant with no dependence on Mg content in the alloy (for x Li ≥ 0.5). Nevertheless, both experiments and kinetic Monte Carlo simulations indicate that the tracer diffusion coefficients decrease by almost an order of magnitude with the addition of Mg to the alloy. In this contribution, the crucial role that chemical short-range order plays in affecting the diffusion coefficients is studied. Chemical short-range order is found to increase the effective activation barrier for lithium and magnesium diffusion by making successive atomic hops with vacancies correlated.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Slimmer Geminals For Accurate F12 Electronic Structure Models

The Slater-type F12 geminal length scales originally tuned for the second-order Mo̷ller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagonal fixed-coefficient spin-adapted) F12 ansatz. The new geminal parameters reported herein reduce the basis set incompleteness errors (BSIEs) of absolute coupled-cluster singles and doubles F12 correlation energies by a significant─and increase with the cardinal number of the basis─margin. The effect of geminal reoptimization is especially pronounced for the cc-pVXZ-F12 basis sets (specifically designed for use with F12 methods) relative to their conventional aug-cc-pVXZ counterparts. The BSIEs of relative energies are less affected, but substantial reductions can be obtained, especially for atomization energies and ionization potentials with the cc-pVXZ-F12 basis sets. The new geminal parameters are therefore recommended for all applications of high-order F12 methods, such as coupled-cluster F12 methods and transcorrelated F12 methods.

Powell, Samuel R. [Virginia Polytechnic Inst. and ↗
DOE OSTI2022

Intermediate scattering potential strength in electron-irradiated YBa 2 Cu 3 O 7-δ from London penetration depth measurements

Temperature-dependent London penetration depth, λ(T), of a high quality optimally-doped YBa 2 Cu 3 O 7-δ single crystal was measured using tunnel-diode-resonator technique. Controlled artificial disorder was induced by low-temperature 20 K irradiation by 2.5 MeV electrons at two large doses of 3.8 x 10 19 and 5.3 x 10 19 electrons per cm 2 . The irradiation caused significant suppression of the superconductor's critical temperature, T c , from 94.6 K to 90.0 K, and to 78.7 K, respectively. The low-temperature behavior of λ(T) evolves from a T-linear in pristine state to a T 2 behavior after irradiation, expected for a line-nodal d-wave superconductor. However, the original theory that explained such behavior assumed a unitary limit of the scattering potential, whereas usually in normal metals and semiconductors, Born scattering is sufficient to describe the experiment. To estimate the scattering potential strength, we calculated the superfluid density, ρ s (t = T/T c ) = λ 2 (0)/λ 2 (T), varying the amount and strength of non-magnetic scattering using a self-consistent t-matrix theory. Fitting the obtained curves to a power law, ρ s = 1 - Rt n , and to a polynomial, ρ s = 1 - At - Bt 2 , and comparing the coefficients n in one set and A and B in another with the experimental values, we estimate the phase shift to be around 70 and 65°, respectively. We correlate this result with the evolution of the density of states with nonmagnetic disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Optimization of Dimensions of Smooth and Twisted-Tape-Inserted Tubes for Heat Transfer with NaCl/KCl/MgCl 2 Molten Salts by Principle of Entropy Generation Minimization

The entropy generation minimization principle is used as the criterion to optimize the flow and heat transfer of solar collectors and heat exchangers that use molten salts NaCl–KCl–MgCl 2 and KCl–MgCl 2 . The Gnielinski correlation for the Nusselt number versus Reynolds number, as well as the Moody friction factor given by Petukhov, was used for the calculation of the convective heat transfer coefficient and pressure loss due to friction in smooth tubes. For twisted-tap-inserted tube, equations of Nu and friction factor provided by Manglik and Bergles were used. The objective function, the entropy generation rate of the heat transfer system, was expressed as the function of Reynolds number, Prandtl number, heating flux, tube diameter, etc. As a result of the analysis, the optimum Reynolds number was determined and thereby to determine the optimum Nusselt number, convective heat transfer coefficient, friction factor, and tube diameter, which also allows the calculation of optimum flow velocity. The analysis was conducted in the fluid temperature range of 500–700 °C, which covers the operation temperature for supercritical CO 2 power cycles in concentrated solar power (CSP) system. Here, optimized results from the smooth tube and twisted-tap-inserted tube are compared, which is important to the design of solar receivers for CSP systems.

14 SOLAR ENERGY↗
DOE OSTI2020

Reducing uncertainties in satellite estimates of aerosol–cloud interactions over the subtropical ocean by integrating vertically resolved aerosol observations

Satellite quantification of aerosol effects on clouds relies on aerosol optical depth (AOD) as a proxy for aerosol concentration or cloud condensation nuclei (CCN). However, the lack of error characterization of satellite-based results hampers their use for the evaluation and improvement of global climate models. We show that the use of AOD for assessing aerosol–cloud interactions (ACIs) is inadequate over vast oceanic areas in the subtropics. Instead, we postulate that a more physical approach that consists of matching vertically resolved aerosol data from the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) satellite at the cloud-layer height with Moderate Resolution Imaging Spectroradiometer (MODIS) Aqua cloud retrievals reduces uncertainties in satellite-based ACI estimates. Combined aerosol extinction coefficients (σ) below cloud top (σBC) from the Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) and cloud droplet number concentrations (N d ) from MODIS Aqua yield high correlations across a broad range of σBC values, with σBC quartile correlations ≥0.78. In contrast, CALIOP-based AOD yields correlations with MODIS Nd of 0.54–0.62 for the two lower AOD quartiles. Moreover, σBC explains 41% of the spatial variance in MODIS N d , whereas AOD only explains 17%, primarily caused by the lack of spatial covariability in the eastern Pacific. Compared with σBC, near-surface σ weakly correlates in space with MODIS N d , accounting for a 16% variance. It is concluded that the linear regression calculated from ln(N d )–ln(σBC) (the standard method for quantifying ACIs) is more physically meaningful than that derived from the Nd–AOD pair.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Reactions of hydrazine with the amidogen radical and atomic hydrogen

The rate coefficient k 1 for NH 2 + N 2 H 4 was measured to be (5.4 ± 0.4) × 10 –14 cm 3 molecule –1 s –1 at 296 K. NH 2 was generated by pulsed laser photolysis of NH 3 at 193 nm, and monitored as a function of time by pulsed laser-induced fluorescence excited at 570.3 nm under pseudo-first order conditions in the presence of excess N 2 H 4 in an Ar bath gas. This reaction was also investigated computationally, with geometries and scaled frequencies obtained with M06-2X/6-311+G(2df,2p) theory, and single-point energies from CCSD(T)-F12b/cc-pVTZ-F12 theory, plus a term to correct approximately for electron correlation through CCSDT(Q). Three connected transition states are involved and rate constants were obtained via Multistructural Improved Canonical Variational Transition State Theory with Small Curvature Tunneling. Combination of experiment and theory leads to a recommended rate coefficient for hydrogen abstraction of k 1 = 6.3 × 10 –23 T 3.44 exp(+289 K/T) cm 3 molecule –1 s –1 . The minor channel for H + N 2 H 4 forming NH 2 + NH 3 was characterized computationally as well, to yield 5.0 × 10 –19 T 2.07 exp(-4032 K/T) cm 3 molecule –1 s –1 . Finally, these results are compared to several discordant prior estimates, and are employed in an overall mechanism to compare with measurements of half-lives of hydrazine in a shock tube.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Understanding flow dynamics in membrane distillation: Effects of reactor design on polarization

Optimization and design of full-scale membrane distillation (MD) systems usually require Sherwood and Nusselt correlations that are developed from lab-scale systems. However, entrance effects in lab-scale systems can significantly impact heat, mass and momentum transfer in the reactor, therefore affect the accuracy of the developed experimental Sherwood and Nusselt correlations. Here, Computational Fluid Dynamics (CFD) simulations using OpenFOAM are performed to understand the effects of right-angled bends and inlet design on flow dynamics, temperature and concentration polarization in MD systems. Simulation results show that the presence of right-angled bends and inlets with sudden expansions lead to the formation of Dean vortices. Dean vortices enhance perpendicular mixing in MD systems and reduce both temperature and concentration polarization. Temperature and concentration polarization coefficients in MD systems with right-angled bends and inlets with sudden expansions vary significantly for the same volumetric flow rate. Our studies show that lab-scale systems with the same volumetric flow rate but different designs lead to significantly different Nusselt and Sherwood correlations. Here, this study demonstrates the importance of CFD-informed design of lab-scale systems to minimize entrance effects and suppress Dean vortices for consistent model development and calibration across multiple scales.

42 ENGINEERING↗
DOE OSTI2025

Correlation of optical properties with particle size, morphology, and polymorph of fine- and nano-particle formulations of titanium dioxide powders

Titanium dioxide (TiO 2 ) particulates are known to exhibit different visible and infrared optical properties compared to the bulk material, showing strong dependence on particle size, crystal structure, and morphology. In this study, the optical properties, sizes, and morphologies of TiO 2 particles from two different sources (nano and fine powders) having a) nominally different particle sizes and b) various crystal polymorph mixture fractions are compared using a combination of single particle mass spectrometry, optical spectroscopies, and aerosol characterization methods. The nano sample was found to be largely particles of the anatase polymorph (88% by mass), while the fine sample was found to consist largely of rutile particles (95% by mass). Two distinct particle morphologies (fractal and compact) were found in each powder sample and could be identified and separated in-situ based on particle aerodynamic properties. The attenuation of near-infrared, visible and ultraviolet light by TiO 2 particles shows strong dependence on particle morphology. Furthermore, while the fine particles were found to have larger near-infrared (675–800 nm) extinction coefficients by mass than the nanoparticles, the reverse was true in the ultraviolet and visible regions (370–675 nm). However, for polydisperse particles with different sizes and shapes, the optical behaviors are not straightforward to directly correlate to a combination of physical parameters.

Lockwood, Schuyler P. [Pacific Northwest National ↗
DOE OSTI2020

Spectral fluctuations in the Sachdev-Ye-Kitaev model

We present a detailed quantitative analysis of spectral correlations in the Sachdev-Ye-Kitaev (SYK) model. We find that the deviations from universal Random Matrix Theory (RMT) behavior are due to a small number of long-wavelength fluctuations (of the order of the number of Majorana fermions N ) from one realization of the ensemble to the next one. These modes can be parameterized effectively in terms of Q-Hermite orthogonal polynomials, the main contribution being due to scale fluctuations for which we give a simple analytical estimate. Our numerical results for N = 32 show that only the lowest eight polynomials are needed to eliminate the nonuniversal part of the spectral fluctuations. The covariance matrix of the coefficients of this expansion can be obtained analytically from low-order double-trace moments. We evaluate the covariance matrix of the first six moments and find that it agrees with the numerics. We also analyze the spectral correlations in terms of a nonlinear σ-model, which is derived through a Fierz transformation, and evaluate the one and two-point spectral correlation functions to two-loop order. The wide correlator is given by the sum of the universal RMT result and corrections whose lowest-order term corresponds to scale fluctuations. However, the loop expansion of the σ-model results in an ill-behaved expansion of the resolvent, and it gives universal RMT fluctuations not only for q= 4 or higher even q-body interactions, but also for the q= 2 SYK model albeit with a much smaller Thouless energy while the correct result in this case should have been Poisson statistics. In our numerical studies we analyze the number variance and spectral form factor for N = 32 and q = 4. We show that the quadratic deviation of the number variance for large energies appears as a peak for small times in the spectral form factor. After eliminating the long-wavelength fluctuations, we find quantitative agreement with RMT up to an exponentially large number of level spacings for the number variance or exponentially short times in the case of the spectral form factor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Bootstrapping the 3d Ising stress tensor

We compute observables of the critical 3d Ising model to high precision by applying the numerical conformal bootstrap to mixed correlators of the leading scalar operators σ and ϵ, and the stress tensor T μν . We obtain new precise determinations of scaling dimensions (∆ σ , ∆ ϵ ) = (0.518148806(24), 1.41262528(29)) as well as OPE coefficients involving σ, ϵ, and T μν . We also describe several improvements made along the way to algorithms and software tools for the numerical bootstrap.

Conformal and W Symmetry↗
DOE OSTI2021

Multiplicative noise and the diffusion of conserved densities

Stochastic fluid dynamics governs the long time tails of hydrodynamic correlation functions, and the critical slowing down of relaxation phenomena in the vicinity of a critical point in the phase diagram. In this work we study the role of multiplicative noise in stochastic fluid dynamics. Multiplicative noise arises from the dependence of transport coefficients, such as the diffusion constants for charge and momentum, on fluctuating hydrodynamic variables. We study long time tails and relaxation in the diffusion of a conserved density (model B), and a conserved density coupled to the transverse momentum density (model H). Careful attention is paid to fluctuation-dissipation relations. We observe that multiplicative noise contributes at the same order as non-linear interactions in model B, but is a higher order correction to the relaxation of a scalar density and the tail of the stress tensor correlation function in model H.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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 OSTI2021

Evaluating the Taylor hardening model in polycrystalline Ti using high energy X-ray diffraction microscopy

High energy X-ray diffraction microscopy (HEDM) was employed to index nearly 1000 grains in a polycrystalline Ti specimen and characterize their deformation during an incremental tensile test. For each grain, the positions of its associated diffraction peaks were used for analyzing its evolving crystal orientation and stress tensor. The azimuthal breadth of each peak at different load steps was measured, allowing measurement of initial yielding and providing an estimate of the dislocation density evolution in each grain. Furthermore, the Taylor hardening model was evaluated grain by grain using the above data, indicating that it can represent hardening in most grains. The yield stress and the strain hardening coefficient for all grains were statistically analyzed with respect to grain orientation, grain size, slip systems, and the surrounding neighborhood to examine how the yield stress and hardening are correlated.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Critical Role of Framework Flexibility and Disorder in Driving High Ionic Conductivity in LiNbOCl 4

Understanding Li-ion transport is key for the rational design of superionic solid electrolytes with exceptional ionic conductivities. LiNbOCl 4 is reported to be one of the most highly conducting materials in the recently realized new class of soft oxyhalide solid electrolytes, exhibiting an ionic conductivity of ~11 mS·cm -1 . Here, we apply X-ray/neutron diffraction and pair distribution function analysis - coupled with density functional theory/ab-initio molecular dynamics - to determine a structural model that provides a rationale for the high conductivity that we observe experimentally in this nanocrystalline solid. We show that it arises from unusually high framework flexibility at room temperature. This owes to isolated 1-D [NbOCl 4 ] - anionic chains which exhibit energetically favorable orientational disorder that is - in turn - correlated to multiple, disordered and equi-energetic Li + sites in the lattice. As the Li-ions sample the 3-D energy landscape with a fast predicted diffusion coefficient of 5.1 x 10 -7 cm 2 /s at room temperature (σ i calc = 17.4 mS·cm -1 ), the inorganic polymer chains can reorient or vice versa. The activation energy barrier for Li migration through the frustrated energy landscape is especially reduced by the elastic nature of the NbO 2 Cl 4 octahedra evident from very widely dispersed Cl-Nb-Cl bond angles in AIMD snapshots at 300 K. The phonon spectra are predominantly influenced by Cl vibrations in the low energy range, and there is strong overlap between the framework (Cl, Nb) and Li partial pDOS in the region between 1.2 - 4.0 THz. The framework flexibility is also reflected in a relatively low bulk modulus of 22 GPa. In conclusion, our findings pave the way for investigation of future “flex-ion” inorganic solids and open up a new direction for the design of high conductivity, soft solid electrolytes for all-solid-state batteries.

AIMD↗
DOE OSTI2022

Scaling of the strange-metal scattering in unconventional superconductors

Marked evolution of properties with minute changes in the doping level is a hallmark of the complex chemistry that governs copper oxide superconductivity as manifested in the celebrated superconducting domes and quantum criticality taking place at precise compositions. The strange-metal state, in which the resistivity varies linearly with temperature, has emerged as a central feature in the normal state of copper oxide superconductors. The ubiquity of this behaviour signals an intimate link between the scattering mechanism and superconductivity. However, a clear quantitative picture of the correlation has been lacking. In this study we report the observation of precise quantitative scaling laws among the superconducting transition temperature (T c ), the linear-in-T scattering coefficient (A 1 ) and the doping level (x) in electron-doped copper oxide La 2-x Ce x CuO 4 (LCCO). High-resolution characterization of epitaxial composition-spread films, which encompass the entire overdoped range of LCCO, has enabled us to systematically map its structural and transport properties with unprecedented accuracy and with increments of Δx = 0.0015. Additionally, we have uncovered the relations T c ~ (x c - x) 0.5 ~ (A 1 $\square$ ) 0.5 , where x c is the critical doping in which superconductivity disappears and A 1 $\square$ is the coefficient of the linear resistivity per CuO 2 plane. The striking similarity of the T c versus A 1 $\square$ relation among copper oxides, iron-based and organic superconductors may be an indication of a common mechanism of the strange-metal behaviour and unconventional superconductivity in these systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Accurate parameterization of the kinetic energy functional for calculations using exact-exchange

In this report, electronic structure calculations based on Kohn-Sham density functional theory (KSDFT) that incorporate exact exchange or hybrid functionals are associated with large computational expense, a consequence of the inherent cubic scaling bottleneck and large associated prefactor, which limits the length and time scales that can be accessed. Though orbital-free density functional theory (OFDFT) calculations scale linearly with system size and are associated with significantly smaller prefactor, they are limited by the absence of accurate density-dependent kinetic energy functionals. Therefore, the development of accurate density-dependent kinetic energy functionals is important for OFDFT calculations of large realistic systems. To this end, we propose a method to train kinetic energy functional models at the exact-exchange level of theory by using a dictionary of physically relevant terms that have been proposed in the literature in conjunction with linear or nonlinear regression methods to obtain the fitting coefficients. For our dictionary, we use gradient expansion of the kinetic energy, nonlocal models proposed in the literature and their nonlinear combinations, such as a model that incorporates spatial correlations between higher order derivatives of electron density at two points. The predictive capabilities of these models are assessed by using a variety of model one-dimensional systems that exhibit diverse bonding characteristics, such as a chain of eight hydrogens, LiF, LiH, C 4 H 2 , C 4 N 2 and C 3 O 2 . We show that by using data from model one-dimensional KSDFT calculations performed using the exact-exchange functional for only a few neutral structures, it is possible to generate models with high accuracy for charged systems as well as electron and kinetic energy densities during self-consistent field iterations. In addition, we show that it possible to learn both the orbital dependent terms, i.e., the kinetic energy and the exact-exchange energy, and models that incorporate additional nonlinearities in spatial correlations, such as a quadratic model, are needed to capture subtle features of the kinetic energy density that are present in exact-exchange-based KSDFT calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗