Search NASA⌕ Search

SEARCH · Search NASA

Results for “Finite size effects”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Imaging Arrangements of Discrete Ions at Liquid–Solid Interfaces

The individual and collective behavior of ions near electrically charged interfaces is foundational to a variety of electrochemical phenomena encountered in biology, energy, and the environment. While many theories have been developed to predict the interfacial arrangements of counterions, direct experimental observations and validations have remained elusive. Utilizing cryo-electron microscopy, here we directly visualize individual counterions and reveal their discrete interfacial layering. Comparison with simulations suggests the strong effects of finite ionic size and electrostatic interactions. We also uncover correlated ionic structures under extreme confinement, with the channel widths approaching the ionic diameter (~1 nm). Finally, our work reveals the roles of ionic size, valency, and confinement in determining the structures of liquid–solid interfaces and opens up new opportunities to study such systems at the single-ion level.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Resonant inelastic X-ray scattering endstation at the 1C beamline of Pohang Light Source II

An endstation for resonant inelastic X-ray scattering (RIXS), dedicated to operations in the hard X-ray regime, has been constructed at the 1C beamline of Pohang Light Source II. At the Ir L 3 -edge, a total energy resolution of 34.2 meV was achieved, close to the theoretical estimation of 34.0 meV, which considers factors such as the incident energy bandpass, intrinsic analyzer resolution, geometrical broadening of the spectrometer, finite beam-size effect and Johann aberration. The performance of the RIXS instrument is demonstrated by measuring the RIXS spectra of Sr 2 IrO 4 . The endstation can be easily reconfigured to measure energy-integrated intensities with very low background for diffuse scattering and diffraction experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Many-body quantum dynamics slows down at low density

We study quantum many-body systems with a global U(1) conservation law, focusing on a theory of N interacting fermions with charge conservation, or N interacting spins with one conserved component of total spin. We define an effective operator size at finite chemical potential through suitably regularized out-of-time-ordered correlation functions. The growth rate of this density-dependent operator size vanishes algebraically with charge density; hence we obtain new bounds on Lyapunov exponents and butterfly velocities in charged systems at a given density, which are parametrically stronger than any Lieb-Robinson bound. We argue that the density dependence of our bound on the Lyapunov exponent is saturated in the charged Sachdev-Ye-Kitaev model. We also study random automaton quantum circuits and Brownian Sachdev-Ye-Kitaev models, each of which exhibit a different density dependence for the Lyapunov exponent, and explain the discrepancy. We propose that our results are a cartoon for understanding Planckian-limited energy-conserving dynamics at finite temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Parametric Instability of Alfvén Waves and Wave Packets in Periodic and Open Systems

The parametric decay instability of Alfvén waves has been widely studied, but few investigations have examined wave packets of finite size and the effect of different boundary conditions on the growth rate. In this paper, we perform a linear analysis of circular and arc-polarized wave trains and wave packets in periodic and open boundary systems in a low- β plasma. We find that both types of wave are 3–5 times more stable in open boundary conditions compared to periodic. Additionally, once the wave packet width ℓ becomes smaller than the system size L , the growth rate decreases nearly with a power law γ ∝ ℓ / L . This study demonstrates that the stability of a pump wave cannot be separated from the laboratory settings, and that the growth rate of daughter waves depends on the conditions downstream and upstream of the pump wave and on the fraction of volume it fills. Our results can explain simulations and experiments of localized Alfvén waves. They also suggest that Alfvénic fluctuations in the solar wind, including sharp impulses known as switchbacks, can be more stable than traditional theory suggests depending on wind conditions.

Alfven waves↗
DOE OSTI2025

Coupling of Charge Regulation and Geometry in Soft Ionizable Molecular Assemblies

The size, shape, and charge of structures, such as proteins and amphiphile assemblies, respond in an interconnected manner to solution ionic conditions. Here, we analyze assemblies of an amphiphile (C 16 K 2 ), with two ionizable amino acids [lysine (K)] coupled to a 16-carbon alkyl tail, via small-angle X-ray scattering (SAXS), nonlinear Poisson–Boltzmann theory (nl-PB), and hybrid Monte Carlo-molecular dynamics (MC-MD) simulations. SAXS revealed structural transitions from spherical micelles to cylindrical micelles to bilayers with increasing pH. By combining SAXS-determined structural information and nl-PB, we derived the molecular degree of ionization as a function of pH. The back-calculated titration curves matched the experimental data over an extended pH range, without adjustable parameters. Similarly, the SAXS data on the evolution of spherical micelle structure with ionic strength were combined with nl-PB and MC-MD to derive the bare and effective charges. MC-MD, which considered finite ion sizes, showed that bare and effective charges saturate quickly with increasing salt concentration. Furthermore, the calculated effective charges closely matched results from Zeta-potential measurements. The presented approach has advantages over customary methods for charge regulation, such as the Henderson–Hasselbalch (HH) or Hill models, where molecular ionization/deionization in assemblies is described by effective pKs that are distinct from the pK for isolated molecules. However, these models lack a physical explanation for these pK shifts. By contrast, our approach of combining structural details with an electrostatic model and simulations provides a more intuitive understanding of structure-charge coupling and a framework for understanding charge regulation in many synthetic and biological systems.

ionization↗
DOE OSTI2025

Effects of Quark Core Sizes of Baryons in Neutron Star Matter

We describe the quark substructure of hadrons and the equation of state of high-density neutron star matter by using the Nambu–Jona-Lasinio (NJL) model, which is an effective quark theory based on QCD. The interaction between quarks fully respects the chiral and flavor symmetries. Guided by the success of various low-energy theorems, we assume that the explicit breaking of these symmetries occurs only via the current quark masses, and all other symmetry breakings are of dynamical nature. In order to take into account the effects of the finite quark core sizes of the baryons on the equation of state, we make use of an excluded volume framework that respects thermodynamic consistency. The effects generated by the swelling quark cores generally act repulsively and lead to an increase in the pressure with increasing baryon density. On the other hand, in neutron star matter, these effects also lead to a decrease in the density window where hyperons appear because it becomes energetically more favorable to convert the faster moving nucleons into hyperons. Our quantitative analysis shows that the net effect of the excluded volume is too small to solve the long-standing “hyperon puzzle”, which is posed by the large observed masses of neutron stars. Thus, the puzzle persists in a relativistic effective quark theory which takes into account the short-range repulsion between baryons caused by their finite and swelling quark core sizes in a phenomenological way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Excitonic Anisotropy in Single‐Crystalline 2D Silver Phenylchalcogenides

2D materials exhibiting in‐plane anisotropy enable new applications in directional energy transport and polarized optical response. Silver phenylchalcogenides (AgEPh) – including mithrene (AgSePh), tethrene (AgTePh), and thiorene (AgSPh) – represent an exciting new addition to this family, with optical response spanning the visible to near‐UV. Here, excitonic anisotropy is predicted and characterized in this family of materials using a combination of ab initio theory and optical micro‐spectroscopy of single‐crystalline flakes. Using density functional theory and GW with the Bethe–Salpeter equation calculations, it is revealed that all AgEPh compounds exhibit anisotropic electronic band structure and host multiple delocalized excitons with in‐plane anisotropy. Room‐temperature polarization‐resolved optical micro‐spectroscopy shows that orthogonally polarized excitons with similar energy lead to nearly isotropic absorption in AgSPh, whereas energy separation between excitonic resonances in AgSePh and AgTePh leads to strong absorption and emission anisotropy. Cryogenic reflectance micro‐spectroscopy further reveals exciton fine structure in AgSePh, reconciling the discrepancies between room‐temperature experiments and theoretical predictions. Finally, it is demonstrated that the optical response of thicker AgEPh crystals is influenced by photonic effects arising from finite crystal size. Overall, this work advances the understanding of the relationship between anisotropic structure, composition, and excitonic properties in AgEPh, providing a foundation for technological integration.

2D↗
DOE OSTI2021

Constraint and size effects in confined layer plasticity

Plane strain finite element analyses are used to model the experiments for a thin metal layer confined between elastic solids. Here, the thin metal layer undergoes elastic-plastic deformations, here modelled by strain gradient plasticity, while the rest of the solid deforms only elastically. Plane strain is assumed and finite strains are accounted for. The microscopic boundary condition at the band interface is initially taken to be zero plastic strain increment, but plastic straining at the interface is allowed when the plastic strain gradient at the interface has exceeded a critical value. When the narrow metal band is inclined 45° relative to the direction of compression of the solid simple shear develops in the band and predictions are rather similar to those of a one-dimensional analysis for an infinite band. For a band at 90° the elastic parts give significant constraint on plastic flow, the stress fields are non-uniform along the band and the average nominal compressive stress shows strong sensitivity to the layer thickness and to the width of the specimen. Remarkably good qualitative, and in some cases quantitative, agreement is found with the experimental observations. Considering also other band angles, both the average nominal shear and compressive stress show variations with the angle.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients

Here, we present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the solute. A hierarchy of approximations for this model includes a linear approximation for weak electrostatic potentials, finite size of the mobile electrolyte ions, and a Stern-layer correction. Recasting the Poisson-Boltzmann equations into Euler-Lagrange equations then significantly simplifies the derivation of the free energy of solvation for these approximate models. The parameters of the model are either fit directly to experimental observables-e.g., the finite ion size-or optimized for agreement with experimental results. Experimental data for this optimization are available in the form of Sechenov coefficients that describe the linear dependence of the salting-out effect of solutes with respect to the electrolyte concentration. In the final part, we rationalize the qualitative disagreement of the finite ion size modification to the Poisson-Boltzmann model with experimental observations by taking into account the electrolyte concentration dependence of the Stern layer. A route toward a revised model that captures the experimental observations while including the finite ion size effects is then outlined. This implementation paves the way for the study of electrochemical and electrocatalytic processes of molecules and cluster models with accurate electronic structure methods.

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

Atom vacancies and electronic transmission Stark effects in boron nanoflake junctions

Finite-sized boron nanomaterials have received little attention in comparison to their graphene-like 2D boron analogues. It is with systems of precise atomic structures where the electrical conductance can be most fruitfully analyzed at the fundamental level. To understand how conductance varies with respect to the electronic structure, and particularly with vacancies, we study finite-sized boron nanoflakes (BNFs) and closely examine their remarkable changes in physical properties. Unlike carbon-based materials, we find from non-equilibrium Green's functions density functional theory (NEGF-DFT) calculations that the charge transport of BNFs with 35–37 atoms is modulated by site-specific atomic vacancies. Here, the BNF with no vacancy (B 37 ) shows significantly lower conductivity (9.23 μS), than B 36 with one vacancy (46.1 μS), and lower still than with two vacancies (B 35 , 54.2 μS). From the thermopower function, these nanomaterials change from strong hole conductors to electron and back to hole conductors with the addition of each vacancy, from a doublet (B 37 ) to singlet (B 36 ) to doublet (B 35 ) ground state, respectively.

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

Strings, extended objects, and the classical double copy

We extend Shen’s recent formulation (arXiv:1806.07388) of the classical double copy, based on explicit color-kinematic duality, to the case of finite-size sources with non-zero spin. For the case of spinning Yang-Mills sources, the most general consistent double copy consists of gravitating objects which carry pairs of spin degrees of freedom. We find that the couplings of such objects to background fields match those of a classical (i.e. heavy) closed bosonic string, suggesting a string theory interpretation of sources related by color-kinematics duality. As a special case, we identify a limit, corresponding to unoriented strings, in which the 2-form Kalb-Ramond axion field decouples from the gravitational side of the double copy. Finally, we apply the classical double copy to extended objects, described by the addition of finite-size operators to the worldline effective theory. We find that consistency of the color-to-kinematics map requires that the Wilson coefficients of tidal operators obey certain relations, indicating that the extended gravitating objects generated by the double copy of Yang-Mills are not completely generic.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Focusability in the multi-pump Raman amplification of short laser pulses

Spatially combining multiple strong laser beams is a promising concept for achieving ultrahigh laser intensities. Proof-of-principle experiments have been conducted at the National Ignition Facility to report a combination of up to 20 pulses with high energy conversion efficiency. However, the combination process might damage the seed focusability due to mismatch of the seed and pump wavefronts. Here, we investigate the effect of the finite pump beam size on the focusability of the seed pulse. We propose an approach to retain and even improve the seed focusability by specifically arranging multiple pump beams. The results are demonstrated by the numerical solution of coupled nonlinear Schrödinger equations. Our findings also apply to seed amplification by filamented pump pulses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Effects of finite sampling on fatigue damage estimation of wind turbine components: A statistical study

The variability of the wind turbine loads complicates fatigue assessment in the design phase, as performing simulations covering the entire lifetime is computationally expensive. The current work provides important information for assessing the uncertainty in fatigue damage estimation due to finite data. Here we study the sample size effect on mean, variance, and skewness of damage in each wind bin, identify the important wind bins, and study the uncertainty propagation from each wind bin to the lifetime damage using 3600 aeroelastic simulations and bootstrapping. To achieve less than 1% error in the damage estimation across all load channels in the current case study, at least 100 turbulence seeds are needed. Damage in different wind bins follows a lognormal distribution when using the conventional approach of six seeds. The provided insights and information allow the designer to achieve a specific level of accuracy for a given computational cost using strategic bin sampling.

17 WIND ENERGY↗
DOE OSTI2021

Galvanostatic Intermittent Titration Technique Reinvented: Part I. A Critical Review

The galvanostatic intermittent titration technique (GITT), introduced in 1977 by Weppner and Huggins, provided a readily accessible means to measuring the chemical diffusion coefficient of electrochemical electrode materials. The method continues to be widely used today, but the reported diffusivity values are highly inconsistent, ranging as much as four orders of magnitude for some Li layered oxide compositions. Even qualitative trends of diffusivity are inconsistent, suggesting significant flaws in the implementation of the method. Other variants of the GITT method also suffer from similar inconsistency problems. Here we identify numerous sources of significant error including composition-dependent reaction overpotentials, mathematical flaws in the relaxation analysis methods, finite-size and non-planar geometry effects, inter-particle inhomogeneity issues, early transient effects, and surface area uncertainties. We propose a simple relaxation analysis scheme using the time variable t relax + τ - t relax , where t relax is relaxation time and τ is the galvanostatic pulse duration. We also propose to use dense diffusion-limited samples to isolate the bulk-diffusion process in the time domain. Chemical diffusivity can be extracted much more reliably with this improved implementation of the GITT method.

25 ENERGY STORAGE↗
DOE OSTI2023

A combined experimental and crystal plasticity study of grain size effects in magnesium alloys

This work presents a method to incorporate the micro Hall-Petch equation into the crystal plasticity finite element (CPFE) framework accounting for the microstructural features to understand the coupling between grain size, texture, and loading direction in magnesium alloys. The effect of grain size and texture is accounted for by modifying the slip resistances of individual basal and prismatic systems based on the micro Hall-Petch equation. The modification based on the micro Hall-Petch equation endows every slip system at each microstructural point with a slip system-level grain size and maximum compatibility factor, which are in turn used to modify the slip resistance. While the slip-system level grain size is a measure of the grain size, the maximum compatibility factor encodes the effect of the grain boundary on the slip system resistance modification and is computed based on the Luster-Morris factor. The model is calibrated using experimental stress-strain curves of Mg-4Al samples with three different grain sizes from which the Hall-Petch coefficients are extracted and compared with Hall-Petch coefficients predicted using original parameters from previous work. The predictability of the model is then evaluated for a Mg-4Al sample with different texture and three grain sizes subjected to loading in different directions. The calibrated parameters are then used for some parametric studies to investigate the variation of Hall-Petch slope for different degrees of simulated spread in basal texture, variation of Hall-Petch slope with loading direction relative to basal poles for a microstructure with strong basal texture, and variation of yield strength with change in grain morphology. The proposed approach to incorporate the micro Hall-Petch equation into the CPFE framework provides a foundation to quantitatively model more complicated scenarios of coupling between grain size, texture and loading direction in the plasticity of Mg alloys.

Crystal plasticity↗
DOE OSTI2023

Dipole-lattice nanoparticle resonances in finite arrays

We investigate how the periodic lattices define the collective optical characteristics of the silicon and titanium nanoparticle arrays. We examine the effects of dipole lattice on the resonances of optical nanostructures, including those made of lossy materials, such as titanium. Our approach involves employing coupled-electric-magnetic-dipole calculations for finite-size arrays, as well as lattice sums for effectively infinite arrays. Our model shows that the convergence to the infinite-lattice limit is faster when the resonance is broad, requiring fewer array particles. Our approach differs from previous works by altering the lattice resonance through modifications in the array period. We observed that a higher number of nanoparticles is necessary to achieve convergence to the infinite-array limit. Additionally, we observe that the lattice resonances excited next to higher diffraction orders (such as second order) converge more quickly toward the ideal case of an infinite array than the lattice resonances related to the first diffraction order. This work reports on the significant advantages of using a periodic arrangement of lossy nanoparticles and the role of collective excitation in enhancing response from transition metals, such as titanium, nickel, tungsten, and so on. The periodic arrangement of nanoscatterers allows for the excitation of strong dipoles, boosting the performance of nanophotonic devices and sensors by improving the strength of localized resonances.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chiral symmetry and scale invariance breaking in spin chains

The effects of the Dzyaloshinsky-Moriya interaction on finite size one-dimensional (1D) magnetic chains are investigated as a function of their length. The magnetic configuration the system adopts for varying boundary conditions are explored analytically, which leads to the appearance of chiral configurations that play a crucial role. The coercive and exchange bias fields show an unexpected chain length dependence, caused by the boundary conditions and by chiral symmetry breaking, which in turn leads to the breakdown of scale-invariance. Our treatment yields results in agreement with experimental evidence and ongoing research on phthalocyanine iron chains bonded to hydrogen.

36 MATERIALS SCIENCE↗