Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “kinetics”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Collision integral in the kinetic equation for a rarefied electron gas with allowance for its spin polarization

The collision integral in the kinetic equation for a rarefied spin-polarized gas of fermions (electrons) is derived. The collisions between these fermions and the collisions with much heavier particles (ions) forming a randomly located stationary background (gas) are taken into account. An important new circumstance is that the particle-particle scattering amplitude is not assumed to be small, which could be obtained, for example, in the first Born approximation. The derived collision integral can be used in the kinetic equation, including that for a relatively cold rarefied spin-polarized plasma with a characteristic electron energy below α{sup 2}m{sub e}c{sup 2}, where α is the fine-structure constant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Analysis of macroparticle charge screening in a nonequilibrium plasma based on the kinetic collisional point sink model

The screening of macroparticles in a nonequilibrium plasma is considered on the basis of the Vlasov kinetic equations supplemented with the collisional term in the Bhatnagar–Gross–Krook approximation and the point sink method. In this method, the absorption of electrons and ions by a macroparticle is described by introducing effective point sinks into the kinetic equations for plasma electrons and ions. Explicit expressions are derived for the potential distribution around a macroparticle and effective charges that determine the behavior of the potential at large distances taking into account collisions of electrons and ions with neutral buffer gas atoms. We consider the cases of a constant collision frequency and constant mean free paths of electrons and ions in the buffer gas. Numerical calculations are performed for dusty isothermal and nonisothermal plasmas in helium, neon, argon, krypton, and xenon at pressures of 10{sup –1} to 10{sup 4} Pa, which are typical of experiments with dusty plasmas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Kinetics of the Formation of a Disordered Crystal Structure during High-Speed Solidification

A phase–field description is given for the kinetic transition in the structure of a binary ordering crystal growing from a supercooled liquid. The results are interpreted on the basis of the solution of the phasefield dynamics equation and the relaxation equation for the long-range order parameter at the diffuse crystal–liquid interface and in the bulk of the crystal. The critical temperatures for the variation of the growth rate and the long-range order parameter of a growing A{sub 50}B{sub 50} crystal are determined. A qualitative difference and analogies are found between the processes of nonequilibrium impurity trapping and the formation of a disordered structure of rapidly growing crystals. The results of the study are analyzed in comparison with the results of the theory of kinetic phase transitions [A.A. Chernov, Sov. Phys. JETP 26, 1182 (1967)] and the experimental data on the high-speed solidification of congruently melting samples [H. Hartmann et al., Europhys. Lett. 87, 40007 (2009)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Kinetics of silver release from microfuel with taking into account the limited-solubility effect

The effect of a limited solubility of silver in silicon carbide on silver release from a microfuel with a TRISO coating is studied. It is shown that a limited solubility affects substantially both concentration profiles and silver release from a microfuel over a broad range of temperatures. A procedure is developed for obtaining fission-product concentration profiles in a microfuel and graphs representing the flow and integrated release of fission products on the basis of data from neutron-physics calculations and results obtained by calculating thermodynamics with the aid of the Ivtanthermo code and kinetics with the aid of the FP-Kinetics code. This procedure takes into account a limited solubility of fission products in protective coatings of microfuel.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Application of Backward Differentiation Formulas to Neutron Kinetics Problems

The neutron kinetics equations belong to the class of stiff equations for numerical time integration schemes. In this work, the accuracy and speed of algorithms based on backward differentiation formulas (BDFs) are studied with regard to point and spatial neutron kinetics problems. Using a BDF algorithm with the automatic selection of time step and order, solutions to a number of model problems with both a positive and negative reactivity insertion are analyzed. Plots of numerical cost dependences on local and global errors are presented. The results indicate that algorithms based on BDFs are highly efficient and that their application to nuclear reactor simulation is justified.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

System of kinetic equations describing large-scale processes in collisionless space plasma

A system of kinetic equations describing relatively slow large-scale processes in collisionless magnetoplasma structures with a spatial resolution of about the characteristic gyroradius is derived. Plasma is assumed to be quasineutral, while the magnetic and electric fields are determined by the instantaneous distributions of the particle and current densities and the stress tensor of all plasma components in the longrange instantaneous interaction approximation. A special version of equations is derived for the case of magnetized electrons described by the Vlasov equation in the drift approximation. The obtained system of equations can be used to develop a global numerical kinetic model of the Earth’s magnetosphere with a spatial resolution of about 100 km, as well as local models of certain regions of the Earth’s magnetosphere with a higher resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Emission Kinetics of Surface (Bi)Excitons in ZnO Thin Films

The kinetics of near-edge photoluminescence (PL) in ZnO nanofilms prepared by the atomic layer deposition has been investigated. It is established that the kinetics of near-edge PL in 4-nm films is determined to a great extent by surface 2D-exciton (SX) and biexciton (SXX) complexes. The contribution from surface biexcitons is estimated based on a photostimulated change in the surface potential in ZnO films with different thicknesses. Ultrafast dynamics of surface biexcitons in thin films are revealed. It is shown that biexcitons localized near the surface have the shortest radiative lifetime (less than 100 ps) among all bound exciton complexes, which is explained by the large oscillator strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Rise Kinetics of Up-Conversion Luminescence of the LiY{sub 0.8}Yb{sub 0.2}F{sub 4}:Tm{sup 3+} (0.2 at %) Crystal with Pulsed Excitation

The regression analysis of the rise kinetics of up-conversion luminescence of the LiY{sub 0.8}Yb{sub 0.2}F{sub 4}:Tm{sup 3+} (0.2 at %) crystal is performed. The kinetics curve is obtained with rectangular pulsed excitation by radiation from a laser diode (IR LD) with a wavelength of λ{sub p} = 933 nm. The most important—in these experimental conditions—mechanisms of the energy transfer from Yb{sup 3+} ions to Tm{sup 3+} ions are established, which are responsible for the transitions between the ground {sup 3}H{sub 6} and excited {sup 3}F{sub 4}, {sup 3}H{sub 4}, {sup 1}G{sub 4}, {sup 1}D{sub 2}, and {sup 1}I{sub 6} terms of the Tm{sup 3+} ions. The durations of the relevant energy transfer processes are determined. It is shown that the energy transfer between rare earth ions in the LiY{sub 0.8}Yb{sub 0.2}F{sub 4}:Tm{sup 3+} (0.2 at %) crystal occurs through the dipole–dipole interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Methods—Design Guidelines for Tubular Flow-through Electrodes for Use in Electroanalytical Studies of Redox Reaction Kinetics

The tubular flow-through electrode (FTE) is a facile electroanalytical tool for investigating electrochemical reaction kinetics; however, its suitability for this purpose requires careful design and operation under conditions that guarantee uniform current distribution. In this perspective article, we provide a scaling analysis of the transport and reaction processes within a tubular FTE leading to quantitative guidelines for the FTE design and operation. Two dimensionless parameters (classical Wagner number Wa I and modified Wagner number incorporating the effect of mass transport Wa II ) are utilized to compare the magnitudes of the ohmic, activation and transport resistances of the tubular FTE, and to quantify its current distribution uniformity. With the aid of analytical modeling of the current distribution, optimal ranges for these two dimensionless parameters are defined so as to ascertain uniform current distribution. Application of these guidelines to a graphite tubular FTE is shown to enable the precise determination of the charge-transfer kinetics of the ferri/ferrocyanide redox reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Communication — Modeling polymer-electrolyte fuel-cell agglomerates with double-trap kinetics

A new semi-analytical agglomerate model is presented for polymer-electrolyte fuel-cell cathodes. The model uses double-trap kinetics for the oxygen-reduction reaction, which can capture the observed potential-dependent coverage and Tafel-slope changes. An iterative semi-analytical approach is used to obtain reaction rate constants from the double-trap kinetics, oxygen concentration at the agglomerate surface, and overall agglomerate reaction rate. The analytical method can predict reaction rates within 2% of the numerically simulated values for a wide range of oxygen concentrations, overpotentials, and agglomerate sizes, while saving simulation time compared to a fully numerical approach.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electrochemical Charge Transfer Reaction Kinetics at the Silicon-Liquid Electrolyte Interface

Since the gravimetric lithiation capacity of silicon is roughly ten times that of graphite, while their mass densities are comparable, for the same particle size the current density required to cycle a silicon electrode at a given C-rate is about ten times greater than that of graphite. Depending on the magnitude of the corresponding Butler-Volmer exchange current density, j o , such high current densities may cause the charge transfer kinetics at the silicon-electrolyte interface to become rate limiting. Previously reported values of j o for Si differ by about 10 orders of magnitude. Here we report j o measurements using electrochemical impedance spectroscopy (EIS) for single crystal electronically conductive silicon wafers with well-defined (100) and (111) orientations and active surface areas. The electrochemical cycling regime was designed to avoid artifacts due to stress-induced surface cracking of Si upon lithiation. The exchange current density of the silicon-electrolyte interface is found to be 0.1 ± 0.01 mA/cm 2 when using electrolyte consisting of 1 M LiPF 6 in EC/DMC (1/1 by wt) + FEC (10 wt%) + VC (2 wt%). Furthermore, these results are then used to illustrate the dependence of kinetic overpotential on particle size and C-rate for silicon compared to lower volumetric capacity compounds such as graphite.

25 ENERGY STORAGE↗
DOE OSTI2018

On the Fundamental and Practical Aspects of Modeling Complex Electrochemical Kinetics and Transport

Numerous technologies, such as batteries and fuel cells, depend on electrochemical kinetics. In some cases, the responsible electrochemistry and charged-species transport is complex. However, to date, there are essentially no general-purpose modeling capabilities that facilitate the incorporation of thermodynamic, kinetic, and transport complexities into the simulation of electrochemical processes. A vast majority of the modeling literature uses only a few (often only one) global charge-transfer reactions, with the rates expressed using Butler-Volmer approximations. The objective of the present paper is to identify common aspects of electrochemistry, seeking a foundational basis for designing and implementing software with general applicability across a wide range of materials sets and applications. The development of new technologies should be accelerated and improved by enabling the incorporation of electrochemical complexity (e.g., multi-step, elementary charge-transfer reactions and as well as supporting ionic and electronic transport) into the analysis and interpretation of scientific results. The spirit of the approach is analogous to the role that Chemkin has played in homogeneous chemistry modeling, especially combustion. The Cantera software, which already has some electrochemistry capabilities, forms the foundation for future capabilities expansion.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Development of a kinetic-thermodynamic model for lime-stabilization of Na-bentonite

This study presents the first kinetic model to predict the solid and pore solution composition of Na-bentonite clay reacting with slaked lime over a period of 720 days. The model successfully accounts for most experimental data using a single kinetic rate constant. The following sequence of reactions was predicted by the model: initial rapid dissolution of portlandite within the first 7 days, leading to a decrease in pH and dissolved calcium, and concurrent formation of calcium silicate hydrates (C-S-H: jennite), calcium aluminate hydrate (C-A-H: C₄AH₁₃), calcium aluminosilicate hydrates (stratlingite) and hydrotalcite. After 7 days, jennite and stratlingite are predicted to transform into tobermorite-II, contributing to strength development up to 28 days. From 28 to 90 days, continued montmorillonite dissolution is predicted, along with minor formation of ettringite, partial tobermorite-II dissolution, and precipitation of secondary phases such as albite and talc. Experimentally, portlandite dissolution was confirmed by TGA and XRD and found to be complete within 7 days, in agreement with model predictions. However, other predicted solid-phase transformations (e.g., tobermorite-II formation and dissolution, ettringite, albite, and talc formation) could not be conclusively verified through experimental techniques. Aqueous phase measurements confirmed that the pH and Ca trends in solution, and that equilibrium was reached by 90 days.

Chemical kinetics↗
DOE OSTI2017

The Application of Reactor Kinetics to the Analysis of Experiments

The conventional kinetics equations for reactors in which fuel is stationary are derived without approximation from the time-dependent transport equation. The utility of the precise form which results is discussed, first generally, then with reference to the detailed analysis of two typical experiments. In this study, it is shown that the analysis required for a precise interpretation of kinetics experiments can generally be made using the same techniques employed in the computation of criticality for stationary cases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Kinetics and Product Channels in Combustion Chemistry

We report study of the chemical kinetics and/or photochemistry of several chemical reactions of potential interest in understanding the gas phase combustion chemistry of nitrogen-containing molecules. Studies completed during the final grant period include determination of quantum yields of the photolysis of HCNO, fulminic acid, a kinetics and product channel study of the reaction of CN radicals with methyl bromide, and study of the products of the reaction of hydroxymethyl radical with nitric oxide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Comparison Of A Neutron Kinetics Parameter For A Polyethylene Moderated Highly Enriched Uranium System

This paper examines the comparison of MCNP® code’s capability to calculate kinetics parameters effectively for a thermal system containing highly enriched uranium (HEU). The Rossi-α parameter was chosen for this examination because it is relatively easy to measure as well as easy to calculate using MCNP®’s kopts card. The Rossi-α also incorporates many other parameters of interest in nuclear kinetics most of which are more difficult to precisely measure. The comparison looks at two different nuclear data libraries for comparison to the experimental data. These libraries are ENDF/BVI (.66c) and ENDF/BVII (.80c).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Demonstrate Capability of NEAMS Tools to Generate Reactor Kinetics Parameters for Pebble-Bed HTGRs Transient Modeling

The system analysis of anticipated operating occurrences and design basis accident for pebblebed reactor systems requires knowledge of the neutron kinetic parameters. These parameters take into account various types of feedback from the pebble-bed core and are typically integrated into system analysis tools such as the System Analysis Module (SAM) in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) tool package. These parameters are typically generated by a higher fidelity full-core coupled neutronics/thermal fluids analysis, such as using Griffin and Pronghorn, in 2D or 3D. The delayed neutron fractions (beta) and the neutron lifetimes (lambda) are typically generated by applying the adjoint solution of the neutron flux. Temperature reactivity coefficients are the most important feedback for all anticipated operating occurrences and design basis accident, then depending on the transient other effects might be important as rector control system worth, s-curves, and Xenon generation. This work package will establish a methodology and process for calculating the reactor kinetics parameters for high-temperature gas-cooled reactor and provide them in a suitable form for system level analyses of typical anticipated operating occurrences and design basis accident.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Hydro-Code Implementation and Testing of a Kinetic Phase Transition Framework

In this report we describe the Kinetic Phase Transition (KPT) framework that has been worked out over the last 10 years (from around 2014) and the implementation of it into three different codes, the one-dimensional hydro- LASLO and the three-dimensional magneto-hydro- ALEGRA, Sandia codes, via subroutines in the LAMBDA Equations of State and constitutive models package, and Flag, an arbitrary Lagrangian-Eulerian multiphysics code developed within the Lagrangian Applications project (LAP) at LANL. We discuss the introduction of phase mass (and/or volume) fractions that are needed in a code for it to be ‘phase aware’, that is, not only the thermodynamic state is known in each point but also the mixture of the materials’ phases in that point. Further we point to the need of a full Equations of State for each phase in a material to achieve phase awareness and we review the equilibrium phase model, where a phase mixture is at its lowest Gibbs free energy state, to make this point clear. Contrasting the kinetic phase transition to this equilibrium model seamlessly introduce us to the KPT framework that is subsequently thoroughly discussed. While the determination of the total state and the states and mass fractions of phases in each point is a problem that can borrow many of its numerical details from Eulerian codes and mixture of materials (not phases), the update of mass fractions with time in a KPT framework needs a new set of considerations. General for any update model is that we need to prevent mass fractions from becoming unphysical (negative or their sum to be larger than one). We have solved this problem by implementing a subdivision of the hydro time step that prevents the phase from being fully present to not present at all in one subdivided time step by limiting the size of the subdivided time step. This scheme also corrects numerical problems from abrupt changes in parameter values, the so called Gibbs phenomena, that gives rise to slushing between phases in the KPT framework. Interspersed throughout the report are discussions on different thermodynamics considerations. EOS validity windows, limitations on the EOS phase space, are needed for the KPT framework and are discussed separately and exemplified. The KPT framework described in this report has been verified by code comparison, but validation is still an active area of research. There is room for improvement in the update model, both in the model for determination of rates and in how to prevent the mass fractions from becoming unphysical. In addition, the parameters in the KPT update model and the placement of the phase boundary in the EOS phase space, and interactions with other constitutive models, are closely related and interfering with each other. One possible way forward is to simultaneously develop KPT parameters, EOS, and constitutive models for each material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗