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Results for “Kinetics Parameters”

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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

TU-F-CAMPUS-J-02: Evaluation of Textural Feature Extraction for Radiotherapy Response Assessment of Early Stage Breast Cancer Patients Using Diffusion Weighted MRI and Dynamic Contrast Enhanced MRI

Purpose: To investigate the feasibility of using classic textural feature extraction in radiotherapy response assessment, we studied a unique cohort of early stage breast cancer patients with paired pre - and post-radiation Diffusion Weighted MRI (DWI-MRI) and Dynamic Contrast Enhanced MRI (DCE-MRI). Methods: 15 female patients from our prospective phase I trial evaluating preoperative radiotherapy were included in this retrospective study. Each patient received a single-fraction radiation treatment, and DWI and DCE scans were conducted before and after the radiotherapy. DWI scans were acquired using a spin-echo EPI sequence with diffusion weighting factors of b = 0 and b = 500 mm{sup 2} /s, and the apparent diffusion coefficient (ADC) maps were calculated. DCE-MRI scans were acquired using a T{sub 1}-weighted 3D SPGR sequence with a temporal resolution of about 1 minute. The contrast agent (CA) was intravenously injected with a 0.1 mmol/kg bodyweight dose at 2 ml/s. Two parameters, volume transfer constant (K{sup trans} ) and k{sub ep} were analyzed using the two-compartment Tofts kinetic model. For DCE parametric maps and ADC maps, 33 textural features were generated from the clinical target volume (CTV) in a 3D fashion using the classic gray level co-occurrence matrix (GLCOM) and gray level run length matrix (GLRLM). Wilcoxon signed-rank test was used to determine the significance of each texture feature’s change after the radiotherapy. The significance was set to 0.05 with Bonferroni correction. Results: For ADC maps calculated from DWI-MRI, 24 out of 33 CTV features changed significantly after the radiotherapy. For DCE-MRI pharmacokinetic parameters, all 33 CTV features of K{sup trans} and 33 features of k{sub ep} changed significantly. Conclusion: Initial results indicate that those significantly changed classic texture features are sensitive to radiation-induced changes and can be used for assessment of radiotherapy response in breast cancer.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Impact of the plastic deformation microstructure in metals on the kinetics of recrystallization: A phase-field study

The sensitivity of recrystallization kinetics in metals to the heterogeneity of microstructure and deformation history is a widely accepted experimental fact. However, most of the available recrystallization models employ either a mean field approach or use grain-averaged parameters, and thus neglecting the mesoscopic heterogeneity induced by prior deformation. Here in the present study, we investigate the impact of deformation-induced dislocation (subgrain) structure on the kinetics of recrystallization in metals using the phase-field approach. The primary focus here is upon the role of dislocation cell boundaries. The free energy formulation of the phase-field model accounts for the heterogeneity of the microstructure by assigning localized energy to the resulting dislocation microstructure realizations generated from experimental data. These microstructure realizations are created using the universal scaling laws for the spacing and the misorientation angles of both the geometrically necessary and incidental dislocation boundaries. The resulting free energy is used into an Allen-Cahn based model of recrystallization kinetics, which are solved using the finite element method. The solutions thus obtained shed light on the critical role of the spatial heterogeneity of deformation in the non-smooth growth of recrystallization nuclei and on the final grain structure. The results showed that, in agreement with experiment, the morphology of recrystallization front exhibits protrusions and retrusions. By resolving the subgrain structure, the presented algorithm paves the way for developing predictive kinetic models that fully account for the deformed state of recrystallizing metals.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A Honeycomb-Layered Oxide Cathode for Sodium-Ion Batteries with Suppressed P3-O1 Phase Transition

Mg–substituted Na 3 Ni 2–x Mg x SbO 6 cathode materials are synthesized via a scalable high–temperature solid–state method to improve the cyclability of the honeycomb–layered oxide cathode in sodium–ion batteries. Here, the partial substitution of Ni 2+ by Mg 2+ in the transition–metal layer suppresses the electrochemically unfavorable P3–O1 transition and enlarges the lattice parameters to bring improved performance with respect to capacity retention, Coulombic efficiency, and Na (de)intercalation kinetics.

25 ENERGY STORAGE↗
DOE OSTI2011

Gas-phase saturation and evaporative cooling effects during wet compression of a fuel aerosol under RCM conditions

Wet compression of a fuel aerosol has been proposed as a means of creating gas-phase mixtures of involatile diesel-representative fuels and oxidizer + diluent gases for rapid compression machine (RCM) experiments. The use of high concentration aerosols (e.g., {proportional_to}0.1 mL{sub fuel}/L{sub gas}, {proportional_to}1 x 10{sup 9} droplets/L{sub gas} for stoichiometric fuel loading at ambient conditions) can result in droplet-droplet interactions which lead to significant gas-phase fuel saturation and evaporative cooling during the volumetric compression process. In addition, localized stratification (i.e., on the droplet scale) of the fuel vapor and of temperature can lead to non-homogeneous reaction and heat release processes - features which could prevent adequate segregation of the underlying chemical kinetic rates from rates of physical transport. These characteristics are dependent on many factors including physical parameters such as overall fuel loading and initial droplet size relative to the compression rate, as well as fuel and diluent properties such as the boiling curve, vaporization enthalpy, heat capacity, and mass and thermal diffusivities. This study investigates the physical issues, especially fuel saturation and evaporative cooling effects, using a spherically-symmetric, single-droplet wet compression model. n-Dodecane is used as the fuel with the gas containing 21% O{sub 2} and 79% N{sub 2}. An overall compression time and compression ratio of 15.3 ms and 13.4 are used, respectively. It is found that smaller droplets (d{sub 0}{proportional_to} 2-3 {mu}m) are more affected by 'far-field' saturation and cooling effects, while larger droplets (d{sub 0}{proportional_to} 14 {mu}m) result in greater localized stratification of the gas-phase due to the larger diffusion distances for heat and mass transport. Vaporization of larger droplets is more affected by the volumetric compression process since evaporation requires more time to be completed even at the same overall fuel loading. All of the cases explored here yield greater compositional stratification than thermal stratification due to the high Lewis numbers of the fuel-air mixtures (Le{sub g} {proportional_to} 3.8). (author)

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depth and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 k B T, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.

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

Patchy Particle Model of the Hierarchical Self-Assembly of π-Conjugated Optoelectronic Peptides

Self-assembling peptides containing aromatic groups are an attractive target for bioelectronic materials design because of their ease of manufacture, biocompatibility, aqueous solubility, and chemical tunability. Microscopic understanding of the properties that control assembly is a prerequisite for rational design. In this work, we study the assembly of a family of DXXX-Π–XXXD oligopeptides possessing a π-conjugated core flanked by Asp-terminated tetrapeptide wings that display pH-triggered assembly into supramolecular aggregates. We develop a coarse-grained patchy particle model to conduct molecular dynamics simulations of the assembly of ten thousand oligopeptides over hundreds of nanometers and hundreds of microseconds. We study the effects of core and side chain interaction strength and side chain steric volume upon the morphology and kinetics of assembly. By characterizing the rate and fractal dimension of hierarchical nanoaggregate growth, we identify parameter regimes that favor rapid assembly of linear aggregates and map these regimes to sequence-defined candidate peptides for experimental synthesis and testing. Here, this work establishes new understanding of assembly on previously unexplored time and length scales and presents an efficient and extensible protocol for computational screening and prediction of promising peptide chemistries to assemble nanostructures with desirable optoelectronic properties.

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

Chemical Environment and Structural Variations in High Entropy Oxide Thin Film Probed with Electron Microscopy

For this work, we employ analytical transmission electron microscopy (TEM) to correlate the structural and chemical environment variations within a stacked epitaxial thin film of the high entropy oxide (HEO) Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 O (J14), with two layers grown at different substrate temperatures (500 and 200 °C) using pulsed laser deposition (PLD). Electron diffraction and atomically resolved STEM imaging reveal the difference in out-of-plane lattice parameters in the stacked thin film, which is further quantified on a larger scale using four-dimensional STEM (4D-STEM). In the layer deposited at a lower temperature, electron energy loss spectroscopy (EELS) mapping indicates drastic changes in the oxidation states and bonding environment for Co ions, and energy-dispersive X-ray spectroscopy (EDX) mapping detects more significant cation deficiency. Ab initio density functional theory (DFT) calculations validate that vacancies on the cation sublattice of J14 result in significant electronic and structural changes. The experimental and computational analyses indicate that low temperatures during film growth result in cation deficiency, an altered chemical environment, and reduced lattice parameters while maintaining a single phase. Our results demonstrate that the complex correlation of configurational entropy, kinetics, and thermodynamics can be utilized for accessing a range of metastable configurations in HEO materials without altering cation proportions, enabling further engineering of functional properties of HEO materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Auger electron angular distributions following excitation or ionization from the Xe 3d and F 1s levels in xenon difluoride

Linearly polarized synchrotron radiation has been used to record polarization dependent, non-resonant Auger electron spectra of XeF 2 , encompassing the bands due to the xenon M 45 N 1 N 45 , M 45 N 23 N 45 , M 45 N 45 N 45 and M 45 N 45 V and fluorine KVV transitions. Resonantly excited Auger spectra have been measured at photon energies coinciding with the Xe 3d 5/2 → σ* and the overlapped Xe 3d 3/2 /F 1s → σ* excitations in XeF 2 . The non-resonant and resonantly excited spectra have enabled the Auger electron angular distributions, as characterized by the β A parameter, to be determined for the M 45 N 45 N 45 transitions. In the photon energy range over which the Auger electron angular distributions were measured, theoretical results indicate that transitions into the εf continuum channel dominate the Xe 3d photoionization in XeF 2 . In this limit, the theoretical value of the atomic alignment parameter (A 20 ) characterizing the core ionized state becomes constant. This theoretical value has been used to obtain the Auger electron intrinsic anisotropy parameters (α 2 ) from the β A parameters extracted from our non-resonant Auger spectra. For a particular Auger transition, the electron kinetic energy measured in the resonantly excited spectrum is higher than that in the directly ionized spectrum, due to the screening provided by the electron promoted into the σ* orbital. The interpretation of the F KVV Auger band in XeF 2 has been discussed in relation to previously published one-site populations of the doubly charged ions (XeF 2 2+ ). Here, the experimental results show that the ionization energies of the doubly charged states predominantly populated in the decay of a vacancy in the F 1s orbital in XeF 2 tend to be higher than those populated in the decay of a vacancy in the Xe 4d level in XeF 2 .

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

Ionic-content-driven restructuring of spirobisindane ionene networks: implications for mechanics, self-healing, and gas transport

Polymers of intrinsic microporosity (PIMs) offer exceptional gas permeability but remain brittle and susceptible to physical aging, limiting their durability in separation applications. Here, we introduce a reconfigurable microporous polymer network that uniquely integrates permanent PIM microporosity with autonomous, intrinsic self-healing driven by imidazolium-based ionic motifs. Spirobisindane units generate the intrinsic free-volume architecture, while an imidazolium-containing polyamide ionene supplies dynamic ionic and hydrogen-bonding interactions that reorganize under mild activation. Incorporation of imidazolium-based ionic liquids further tunes cohesion, mobility, and densification, enabling the network to relax, re-associate, and retain microporosity without structural collapse. Through a comprehensive multiscale approach combining spectroscopy, scattering, thermal and mechanical characterization with all-atom molecular dynamics and density functional theory calculations, we elucidate how ionic content, as a single control parameter that reshapes free-volume distributions, modulates local coordination environments, and governs relaxation and healing kinetics. At intermediate ionic loadings, the networks achieve rapid, repeatable self-healing while maintaining CO$_2$ selectivity, demonstrating an optimal balance between segmental mobility and structural integrity. By establishing how hierarchical ionic interactions couple structure, dynamics, and transport in microporous ionene networks, this work provides generalizable design rules for adaptive soft-matter systems that require simultaneous mechanical resilience, reconfigurability, and selective gas transport.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Characterization and parametric dependencies of low wavenumber pedestal turbulence in the National Spherical Torus Experiment

The spherical torus edge region is among the most challenging regimes for plasma turbulence simulations. Here, we measure the spatial and temporal properties of ion-scale turbulence in the steep gradient region of H-mode pedestals during edge localized mode-free, MHD quiescent periods in the National Spherical Torus Experiment. Poloidal correlation lengths are about 10 ρ{sub i}, and decorrelation times are about 5 a/c{sub s}. Next, we introduce a model aggregation technique to identify parametric dependencies among turbulence quantities and transport-relevant plasma parameters. The parametric dependencies show the most agreement with transport driven by trapped-electron mode, kinetic ballooning mode, and microtearing mode turbulence, and the least agreement with ion temperature gradient turbulence. In addition, the parametric dependencies are consistent with turbulence regulation by flow shear and the empirical relationship between wider pedestals and larger turbulent structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Numerically optimized structures for dielectric asymmetric dual-grating laser accelerators

Optical scale dielectric structures are promising candidates to realize future compact, low cost particle accelerators, since they can sustain high acceleration gradients in the range of GeV/m. Here, we present numerical simulation results for a dielectric asymmetric dual-grating accelerator. It was found that the asymmetric dual-grating structures can efficiently modify the laser field to synchronize it with relativistic electrons, therefore increasing the average acceleration gradient by ∼10% in comparison to symmetric structures. The optimum pillar height which was determined by simulation agrees well with that estimated analytically. The effect of the initial kinetic energy of injected electrons on the acceleration gradient is also discussed. Finally, the required laser parameters were calculated analytically and a suitable laser is proposed as energy source.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Effect of interwire separation on growth kinetics and properties of site-selective GaAs nanowires

We report tuning of the growth kinetics, geometry, and properties of autocatalytic GaAs nanowires (NW) by precisely controlling their density on SiO{sub 2}-mask patterned Si (111) substrates using selective area molecular beam epitaxy. Using patterned substrates with different mask opening size (40–120 nm) and pitch (0.25–3 μm), we find that the NW geometry (length, diameter) is independent of the opening size, in contrast to non-catalytic GaAs NWs, whereas the NW geometry strongly depends on pitch, i.e., interwire separation and NW density. In particular, two distinct growth regimes are identified: a diffusion-limited regime for large pitches (low NW density) and a competitive growth regime for smaller pitches (high NW density), where axial and radial NW growth rates are reduced. The transition between these two regimes is significantly influenced by the growth conditions and shifts to smaller pitches with increasing As/Ga flux ratio. Ultimately, the pitch-dependent changes in growth kinetics lead to distinctly different photoluminescence properties, highlighting that mask template design is a very critical parameter for tuning intrinsic NW properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Local-hybrid functional based on the correlation length

Local-hybrid functionals involve position-dependent mixing of Hartree-Fock and density-functional exchange, which should allow improved performance relative to conventional hybrids by reducing the inherent delocalization error and improving the long-range behaviour. Herein, the same-spin correlation length, obtained from the Fermi-hole radius, is used as the mixing parameter. The performance of the resulting local-hybrid functional is assessed for standard thermochemical and kinetics benchmarks. The local hybrid is shown to perform significantly better than the corresponding global hybrid in almost all cases.

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

Electrical and morphological characterization of transfer-printed Au/Ti/TiO{sub x}/p{sup +}-Si nano- and microstructures with plasma-grown titanium oxide layers

Highly-ordered, sub-70 nm-MOS-junctions of Au/Ti/TiO{sub x}/p{sup +}-Si were efficiently and reliably fabricated by nanotransfer-printing (nTP) over large areas and their functionality was investigated with respect to their application as MOS-devices. First, we used a temperature-enhanced nTP process and integrated the plasma-oxidation of a nm-thin titanium film being e-beam evaporated directly on the stamp before the printing step without affecting the p{sup +}-Si substrate. Second, morphological investigations (scanning electron microscopy) of the nanostructures confirm the reliable transfer of Au/Ti/TiO{sub x}-pillars of 50 nm, 75 nm, and 100 nm size of superior quality on p{sup +}-Si by our transfer protocol. Third, the fabricated nanodevices are also characterized electrically by conductive AFM. Fourth, the results are compared to probe station measurements on identically processed, i.e., transfer-printed μm-MOS-structures including a systematic investigation of the oxide formation. The jV-characteristics of these MOS-junctions demonstrate the electrical functionality as plasma-grown tunneling oxides and the effectivity of the transfer-printing process for their large-scale fabrication. Next, our findings are supported by fits to the jV-curves of the plasma-grown titanium oxide by kinetic-Monte-Carlo simulations. These fits allowed us to determine the dominant conduction mechanisms, the material parameters of the oxides and, in particular, a calibration of the thickness depending on applied plasma time and power. Finally, also a relative dielectric permittivity of 12 was found for such plasma-grown TiO{sub x}-layers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Continuum kinetic investigation of the impact of bias potentials in the current saturation regime on sheath formation

In this work, we examine sheath formation in the presence of bias potentials in the current saturation regime for pulsed power fusion experiments. It is important to understand how the particle and heat fluxes at the wall may impact the wall material and affect electrode degradation. Here, simulations are performed using the 1X-1V Boltzmann–Poisson system for a proton–electron plasma in the presence of bias potentials ranging from 0 to 10 kV. The results indicate that the sheath near the anode remains generally the same as that of a classical sheath without the presence of a bias potential. However, the sheath near the cathode becomes more prominent with a larger potential drop, a significant decrease in the electron density, and larger sheath lengths. The spatially constant current density increases to a saturation value with the increasing bias potential. For high bias potentials, the material choice needs to consider that the anode faces significantly larger particle and heat fluxes compared to the cathode. In general, the results trend with theory with differences attributed to the simplified assumptions in the theory and the kinetic effects considered in the simulations. Due to the significant computational cost of a well resolved 1X-2V simulation, only one such simulation is performed for the 5 kV case showing higher current.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A reduced-model (nSOLT) simulation of neutral recycling effects on plasma turbulence in the divertor region of MAST-U

The 2D scrape-off-layer turbulence code (nSOLT), which includes 1D kinetic neutral–plasma interactions, is applied to study effects of neutral recycling on plasma turbulence for parameters illustrative of the MAST-U divertor region. Neutral recycling is modeled by injecting a fraction of the parallel plasma flux to the divertor back into the simulation domain as a source of Franck–Condon-distributed neutrals. Stationary sources, concentrated at the magnetic separatrix, model plasma streaming into the divertor region from the upstream scrape-off-layer and sustain plasma turbulence absent neutral recycling. Starting from one such no-neutrals equilibrium, we initiate recycling in a numerical experiment designed to diagnose and identify the effects of various neutral–plasma interactions on the divertor plasma, divertor turbulence, and plasma exhaust. The onset of recycling triggers an initial burst of enhanced cross field plasma transport that is quelled by ionization cooling and charge–exchange (CX) friction, with growing neutral pressure, leading to a quiescent, turbulence-free state. Diagnosis of this transient burst reveals that (1) the sudden increase in plasma density due to ionization dominates the onset of the burst, (2) electron cooling due to ionization increases collisionality and disconnects blob filaments from the sheath, and (3) CX friction drives tripole polarization of a blob that can dominate the curvature-driven dipole polarization, leading to the stagnation of blob propagation and reduced radial turbulent transport. It is shown that CX friction is negligible compared to sheath physics in determining equilibrium mean flow shearing rates, for parameters considered herein (specifically a short connection length to the divertor target), while it can significantly reduce interchange-instability growth rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Physics of turbulence spreading and explicit nonlocality

In this paper, we systematically derive a model for turbulence spreading from the basic kinetic equation. The model contains explicit nonlocal nonlinear diffusion and nonlocal growth. When the nonlocality scale parameter δ b (banana width) vanishes, this model reduces to the usual turbulence spreading model. We elucidate the mechanisms of nonlinear saturation and nonlocal growth. Results show that nonlocal effects, especially the nonlocal growth, thicken the turbulence spreading front and increase the speed of front propagation. More turbulence intensity penetrates the stable region when δ b increases. The penetration depth Δ p is proportional to $ \delta_b/L_T $, therefore the fraction of turbulence in the unstable region scales as 1 – δ b* . Lastly, the transport scales the same way.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗