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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.

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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Analytical heat transfer model for laterally perforated-finned heat sinks

An analytical model is proposed to predict the average Nusselt numbers of laterally perforated-finned heat sinks (LA-PFHSs) with high aspect ratios in forced convection laminar flows. The model is developed based on the experimental data acquired from testing air-cooled heat sinks including square cross-sectional perforations distributed equidistantly along the length of the fins. The experiments were conducted using three different perforation sizes and five different porosities at each perforation size. The accuracy of the experiments was validated by comparing the experimental pressure drops and heat transfer coefficients of the heat sink without perforation with those obtained from the widely accepted correlations in the literature. Here the developed model in this study predicts the Nusselt number as a function of Reynolds number, Prandtl number, fin and perforation geometrical parameters, porosity, and the distances between perforations. The model showed excellent predictions for the Nusselt numbers of all LA-PFHSs tested in this study to be within ±12% of the experimental data and a mean absolute error of 4.90%. This study is the first attempt in the literature to develop an analytical model based on experimental data for investigating heat transfer in LA-PFHSs.

42 ENGINEERING↗
DOE OSTI2020

Analytic model of the remobilization of pinned glide dislocations: Including dislocation drag from phonon wind

Here, we discuss the effect of a non-constant dislocation drag coefficient on the very high strain rate regime within an analytic model describing mobile-immobile dislocation intersections applicable to fcc polycrystals. Based on previous work on dislocation drag, we estimate its temperature and pressure dependence and its effects on stress–strain rate relations. In the high temperature regime, we show that drag can remain the dominating effect even down to intermediate strain rates. We also discuss the consequences of having a limiting dislocation velocity, a feature which is typically predicted by analytic models of dislocation drag, but which is somewhat under debate because a number of MD simulations predict supersonic dislocations.

42 ENGINEERING↗
DOE OSTI2013

An analytical particle mover for the charge- and energy-conserving, nonlinearly implicit, electrostatic particle-in-cell algorithm

We propose a 1D analytical particle mover for the recent charge- and energy-conserving electrostatic particle-in-cell (PIC) algorithm in Ref. [G. Chen, L. Chacón, D.C. Barnes, An energy- and charge-conserving, implicit, electrostatic particle-in-cell algorithm, Journal of Computational Physics 230 (2011) 7018–7036]. The approach computes particle orbits exactly for a given piece-wise linear electric field. The resulting PIC algorithm maintains the exact charge and energy conservation properties of the original algorithm, but with improved performance (both in efficiency and robustness against the number of particles and timestep). We demonstrate the advantageous properties of the scheme with a challenging multiscale numerical test case, the ion acoustic wave. Using the analytical mover as a reference, we demonstrate that the choice of error estimator in the Crank–Nicolson mover has significant impact on the overall performance of the implicit PIC algorithm. The generalization of the approach to the multi-dimensional case is outlined, based on a novel and simple charge conserving interpolation scheme.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Phase field modelling of stressed grain growth: Analytical study and the effect of microstructural length scale

We establish the correlation between the diffuse interface and sharp interface descriptions for stressed grain boundary migration by presenting analytical solutions for stressed migration of a circular grain boundary in a bicrystalline phase field domain. The validity and accuracy of the phase field model is investigated by comparing the phase field simulation results against analytical solutions. The phase field model can reproduce precise boundary kinetics and stress evolution provided that a thermodynamically consistent theory and proper expressions for model parameters in terms of physical material properties are employed. Quantitative phase field simulations are then employed to investigate the effect of microstructural length scale on microstructure and texture evolution by stressed grain growth in an elastically deformed polycrystalline aggregate. The simulation results reveal a transitional behaviour from normal to abnormal grain growth by increasing the microstructural length scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Spherical indentation of a freestanding circular membrane revisited: Analytical solutions and experiments

Because of the development of novel micro-fabrication techniques to produce ultra-thin materials and increasing interest in thin biological membranes, in recent years, the mechanical characterization of thin films has received a significant amount of attention. To provide a more accurate solution for the relationship among contact radius, load and deflection, the fundamental and widely applicable problem of spherical indentation of a freestanding circular membrane have been revisited. The work presented here significantly extends the previous contributions by providing an exact analytical solution to the governing equations of Föppl–Hecky membrane indented by a frictionless spherical indenter. In this study, experiments of spherical indentation has been performed, and the exact analytical solution presented in this article is compared against experimental data from existing literature as well as our own experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Analytical modeling for redox flow battery design

Deeper market penetration of redox flow batteries requires optimization of the cell performance. Though important for optimization, detailed analytical solutions have not been developed for electrolyte flow, mass and charge transport, and reaction kinetics within redox flow batteries. To this end, here we present analytical solutions to active species concentration and over-potential based on advection-diffusion transport for ions and Bulter-Volmer model for interface reaction kinetics. The solutions were validated with results from a finite element model. These solutions were then applied to investigate the relationship between over-potential and state of charge, current density, reaction rate constant, flow velocity, diffusivity, total active species concentration, and electrode structure. Explicit formulas were identified for minimum activation over-potential and limiting current density as well as their dependence on electrolyte properties, operation conditions, and electrode structure. With our new mathematical formulas, this work provides a theoretical framework for flow battery design.

25 ENERGY STORAGE↗
DOE OSTI2025

Analytic soliton solutions of nonlinear extensions of the Schrödinger equation

A method is presented to construct analytic solitary wave solutions in nonlinear extensions of the Schrödinger equation starting from analytic solutions of the ordinary Schrödinger equation. We provide several examples illustrating the method. We rederive three well-known soliton solutions including the N-dimensional non-relativistic Gausson as well as the one-dimensional 1 / cosh-soliton and a theory with a power-like nonlinearity proportional to |ψ| 2λ with λ > 0. We also find several new solutions in different nonlinear theories in various space dimensions which, to the best of our knowledge, have not yet been discussed in literature. Our method can be used to construct further nonlinear theories and generalized to relativistic soliton theories, and may have many applications.

Analytical soliton solutions↗
DOE OSTI2019

A web-based geovisual analytics platform for identifying potential contributors to culvert sedimentation

Sediment accumulation at culverts involves large-scale and interlinked environmental processes that are difficult to address with experimental or physical modeling methods. This article presents an alternative data-driven investigation for shedding insights into these processes. Accordingly, a web-based geovisual analytics application, the IowaDOT platform, was developed, which allows users to explore the complex processes associated with the sediment deposition at culverts. The platform provides systematic procedures for (1) collecting and integrating analytical variables into a single dataset, (2) quantifying the degree of culvert sedimentation using time series of aerial images, (3) identifying drivers that contribute to culvert sedimentation processes from a variety of culvert structural and upstream landscape characteristics using a tree-based feature selection algorithm, and (4) facilitating the understanding of complex spatial and relational patterns of culvert sedimentation processes using multivariate geovisualizations supported by a self-organizing map (SOM). As the outcomes of this study, these patterns identify culvert sedimentation-prone regions in Iowa and quantify empirical relationships between the drivers and culvert sedimentation degrees. Finally, a simple evaluation of the platform was performed to assess the usefulness and user satisfaction of the tool by professional users, and positive feedbacks are received.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Comparison of Analytical Methods for the Determination of Uranium in Seawater Using Inductively Coupled Plasma Mass Spectrometry

Trace element determinations in seawater by inductively coupled plasma mass spectrometry are analytically challenging due to the typically very low concentrations of the trace elements and the potential interference of the salt matrix. In this study, we did a comparison for uranium analysis using inductively coupled plasma mass spectrometry (ICP-MS) of Sequim Bay seawater samples and three seawater certified reference materials (SLEW-3, CASS-5 and NASS-6) using seven different analytical approaches. The methods evaluated include: direct analysis, Fe/Pd reductive precipitation, standard addition calibration, online automated dilution using an external calibration with and without matrix matching, and online automated pre-concentration. The method which produced the most accurate results was the method of standard addition calibration, recovering uranium from a Sequim Bay seawater sample at 101 ± 1.2%. The on-line preconcentration method and the automated dilution with matrix-matched calibration method also performed well. The two least effective methods were the direct analysis and the Fe/Pd reductive precipitation using sodium borohydride

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Shining Light on Halide Perovskites: Teaching Analytical Chemistry Using Flexible, Inquiry-Based Experiments

Two-dimensional (2D) metal halide perovskites are promising next generation semiconducting materials at the forefront of research in solar cells, LEDs, and other devices. Here, we report on an undergraduate intermediate analytical chemistry laboratory experience where students were taught fundamental chemistry concepts, including solubility, complexation, spectroscopy, and microscopy, through the introduction and study of 2D halide perovskite materials. Students explore multiple facets of perovskite synthesis, structure, and properties through a modular set of experiments that students used to form a holistic picture of this material. Importantly, this inquiry-based lab supports students through a guided research process, and students report high interest and learning gains from an end of the semester survey. We further discuss ways to adapt this lab to course, student, equipment, and budget needs. Overall, this laboratory experience teaches and applies the fundamental concepts and tools of analytical chemistry to the contemporary materials research field.

Analytical Chemistry↗
DOE OSTI2026

Hierarchical Reinforcement Learning of a Short-Range Bond-Order Potential for Silica: Analytic Embedding of Coordination with Classical Efficiency

Reinforcement learning (RL) has recently emerged as a data-efficient strategy to parametrize short-range interatomic potentials. Building on our past RL optimization of pairwise silica models, we extend the framework to a bond-order (Tersoff-type) potential that provides an analytic embedding of local coordination through a three-body term. A hierarchical RL workflow combining continuous-action Monte Carlo Tree Search and property-based rewards efficiently explores the 26-dimensional parameter space, sequentially optimizing lattice parameters, densities, angles, and cohesive energies of 21 silica polymorphs. The resulting models, Q-Tersoff and ML-Tersoff, reproduce the energetic ordering of low-energy phases and capture the angular correlations and amorphous structure factors of silica with improved fidelity over pairwise force fields, while remaining orders of magnitude faster than high-dimensional machine-learned potentials. Both models underperform for elastic constants and high-energy frameworks, delineating the limits of the current analytic form. The approach establishes a general and interpretable route to angle-aware, short-range potentials that bridge physics-based and machine-learned descriptions of silicate materials.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Analytical description of nonlinear particle transport in slab turbulence: High particle energies and stochastic acceleration

Pitch-angle scattering, parallel spatial diffusion, and stochastic acceleration of cosmic rays are investigated analytically. Based on a second-order quasilinear theory, we derive analytical expressions for the aforementioned transport parameters for all possible magnetic field strengths and particle energies. This work complements previous work where only parallel diffusion for low energetic particles was considered. Furthermore, we compute the first time the momentum diffusion coefficient. It is also shown that the relation between the momentum diffusion coefficient and the parallel spatial diffusion coefficient is more complicated than assumed in previous work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Analytic formulae for centrifugal effects on turbulent transport of trace impurities in tokamak plasmas

A local gyrokinetic description of the centrifugal effects on impurity transport in tokamak plasmas is presented, which extends previous models with the inclusion of the gradient of the background toroidal angular velocity in the equilibrium distribution. The equations are implemented in a gyrokinetic code. An analytical model is derived and formulae are proposed which allow the calculation of centrifugal effects on impurity transport in the limit where centrifugal effects are large only for heavy impurities in trace concentration, but are negligible for the bulk plasma. The analytic formulae are shown to be in quantitative agreement with the numerical results and are proposed for complementing present transport models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Analytical solutions of the Schroedinger equation for a two-dimensional exciton in magnetic field of arbitrary strength

The Feranchuk-Komarov operator method is developed by combining with the Levi-Civita transformation in order to construct analytical solutions of the Schroedinger equation for a two-dimensional exciton in a uniform magnetic field of arbitrary strength. As a result, analytical expressions for the energy of the ground and excited states are obtained with a very high precision of up to four decimal places. Especially, the precision is uniformly stable for the whole range of the magnetic field. This advantage appears due to the consideration of the asymptotic behaviour of the wave-functions in strong magnetic field. The results could be used for various physical analyses and the method used here could also be applied to other atomic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: General formulation and removal of singularities

We present new techniques for an automatic computation of the kinetic energy operator in analytical form. These techniques are based on the use of the polyspherical approach and are extended to take into account Cartesian coordinates as well. An automatic procedure is developed where analytical expressions are obtained by symbolic calculations. This procedure is a full generalization of the one presented in Ndong et al., [J. Chem. Phys. 136, 034107 (2012)]. The correctness of the new implementation is analyzed by comparison with results obtained from the TNUM program. We give several illustrations that could be useful for users of the code. In particular, we discuss some cyclic compounds which are important in photochemistry. Among others, we show that choosing a well-adapted parameterization and decomposition into subsystems can allow one to avoid singularities in the kinetic energy operator. We also discuss a relation between polyspherical and Z-matrix coordinates: this comparison could be helpful for building an interface between the new code and a quantum chemistry package.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Domains of analyticity for response solutions in strongly dissipative forced systems

We study the ordinary differential equation εx{sup ¨}+x{sup .}+εg(x)=εf(ωt), where g and f are real-analytic functions, with f quasi-periodic in t with frequency vector ω. If c{sub 0}∈R is such that g(c{sub 0}) equals the average of f and g′(c{sub 0}) ≠ 0, under very mild assumptions on ω there exists a quasi-periodic solution close to c{sub 0} with frequency vector ω. We show that such a solution depends analytically on ε in a domain of the complex plane tangent more than quadratically to the imaginary axis at the origin.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

In this study, the analytical energy gradient for the spin-free infinite-order Douglas-Kroll-Hess (IODKH) method at the levels of the Hartree-Fock (HF), density functional theory (DFT), and second-order Møller-Plesset perturbation theory (MP2) is developed. Furthermore, adopting the local unitary transformation (LUT) scheme for the IODKH method improves the efficiency in computation of the analytical energy gradient. Numerical assessments of the present gradient method are performed at the HF, DFT, and MP2 levels for the IODKH with and without the LUT scheme. The accuracies are examined for diatomic molecules such as hydrogen halides, halogen dimers, coinage metal (Cu, Ag, and Au) halides, and coinage metal dimers, and 20 metal complexes, including the fourth–sixth row transition metals. In addition, the efficiencies are investigated for one-, two-, and three-dimensional silver clusters. The numerical results confirm the accuracy and efficiency of the present method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Directivity patterns and pulse profiles of ultrasound emitted by laser action on interface between transparent and opaque solids: Analytical theory

The analytical theory for the directivity patterns of ultrasounds emitted from laser-irradiated interface between two isotropic solids is developed. It is valid for arbitrary combinations of transparent and opaque materials. The directivity patterns are derived both in two-dimensional and in three-dimensional geometries, by accounting for the specific features of the sound generation by the photo-induced mechanical stresses distributed in the volume, essential in the laser ultrasonics. In particular, the theory accounts for the contribution to the emitted propagating acoustic fields from the converted by the interface evanescent photo-generated compression-dilatation waves. The precise analytical solutions for the profiles of longitudinal and shear acoustic pulses emitted in different directions are proposed. The developed theory can be applied for dimensional scaling, optimization, and interpretation of the high-pressure laser ultrasonics experiments in diamond anvil cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗