An improved Monte Carlo study of coherent scattering effects of low energy charged particle transport in Percus-Yevick liquids

We generalize a simple Monte Carlo (MC) model for dilute gases to consider the transport behavior of positrons and electrons in Percus-Yevick model liquids under highly non-equilibrium conditions, accounting rigorously for coherent scattering processes. The procedure extends an existing technique [Wojcik and Tachiya, Chem. Phys. Lett. 363, 3--4 (1992)], using the static structure factor to account for the altered anisotropy of coherent scattering in structured material. We identify the effects of the approximation used in the original method, and develop a modified method that does not require that approximation. We also present an enhanced MC technique that has been designed to improve the accuracy and flexibility of simulations in spatially-varying electric fields. All of the results are found to be in excellent agreement with an independent multi-term Boltzmann equation solution, providing benchmarks for future transport models in liquids and structured systems.Comment: 27 pages, 6 figure

Generalized phase-space kinetic and diffusion equations for classical and dispersive transport

We formulate and solve a physically-based, phase space kinetic equation for transport in the presence of trapping. Trapping is incorporated through a waiting time distribution function. From the phase-space analysis, we obtain a generalized diffusion equation in configuration space. We analyse the impact of the waiting time distribution, and give examples that lead to dispersive or non-dispersive transport. With an appropriate choice of the waiting time distribution, our model is related to fractional diffusion in the sense that fractional equations can be obtained in the limit of long times. Finally, we demonstrate the application of this theory to disordered semiconductors

Boltzmann's equation at 150: Traditional and modern solution techniques for charged particles in neutral gases

Seminal gas discharge experiments of the late 19th and early 20th centuries laid the foundations of modern physics, and the influence of this "golden era" continues to resonate well into the 21st century through modern technologies, medical applications, and fundamental scientific investigations. Key to this continuing success story has been the kinetic equation formulated by Ludwig Boltzmann in 1872, which provides the theoretical foundations necessary for analyzing such highly non-equilibrium situations. However, as discussed here, the full potential of Boltzmann's equation has been realized only in the past 50 years or so, with modern computing power and analytical techniques facilitating accurate solutions for various types of charged particles (ions, electrons, positrons, and muons) in gases. Our example of thermalization of electrons in xenon gas highlights the need for such accurate methods-the traditional Lorentz approximation is shown to be hopelessly inadequate. We then discuss the emerging role of Boltzmann's equation in determining cross sections by inverting measured swarm experiment transport coefficient data using machine learning with artificial neural networks

On the approximation of transport properties in structured materials using momentum-transfer theory

In this paper, we present a fluid model for electrons and positrons in structured and soft-condensed matter utilizing dilute gas phase cross-sections together with a structure factor for the medium. Generalizations of the Wannier energy and Einstein (Nernst–Townsend) relations to account for coherent scattering effects present in soft-condensed matter are presented along with new expressions directly relating transport properties in the dilute gas and the structured matter phases. The theory is applied to electrons in a benchmark Percus–Yevick model and positrons in liquid argon, and the accuracy is tested against a multi-term solution of Boltzmann's equation (White and Robson 2011 Phys. Rev. E 84 031125)

Transport properties of electron swarms in tetrahydrofuran under the influence of an applied electric field

10 págs.; 14 figs.; PACS number(s): 34.80.−iUsing an almost complete set of electron impact cross sections for scattering from the important biomolecule tetrahydrofuran (THF), compiled as a part of this study, swarm transport coefficients are determined by solving the Boltzmann's equation over the range of applied reduced fields from 0.01 to 10 000 Td. The present investigation highlights the experimental issues associated with, and the real need for, measurements of the corresponding THF transport coefficients, so that the self-consistency of our proposed cross section set might be evaluated. © 2013 American Physical Society.theAustralian Academy of Science through its European Scientific Exchange Program, and the Spanish Ministerio de Economia y Productividad (Project FIS2012-32320). The experimental part was supported by Project No. PAPIIT IN 111611.Peer Reviewe

Electron transport data in N2-O2 streamer plasma discharges

A multi-term theory for solving the Boltzmann equation and a Monte Carlo simulation technique are used to investigate the electron transport in mixtures of molecular nitrogen and oxygen. We investigate the way in which the transport coefficients and spatially resolved transport data are influenced by the amount of O2 in the mixture. This study was initiated in order to obtain the transport data for input into the fluid models and fluid components of hybrid models of streamers and has resulted in a database of such transport data

A modeling approach to understanding OLED performance improvements arising from spatial variations in guest:host blend ratio

Phosphorescent organic light emitting diodes (OLEDs) suffer from efficiency roll off, where device efficiency rapidly decays at higher luminance. One strategy to minimize this loss of efficiency at higher luminance is the use of non-uniform or graded guest:host blend ratios within the emissive layer. This work applies a multi-scale modeling framework to elucidate the mechanisms by which a non-uniform blend ratio can change the performance of an OLED. Mobility and exciton data are extracted from a kinetic Monte–Carlo model, which is then coupled to a drift diffusion model for fast sampling of the parameter space. The model is applied to OLEDs with uniform, linear, and stepwise graduations in the blend ratio in the emissive layer. The distribution of the guests in the film was found to affect the mobility of the charge carriers, and it was determined that having a graduated guest profile broadened the recombination zone, leading to a reduction in second order annihilation rates. That is, there was a reduction in triplet–triplet and triplet-polaron annihilation. Reducing triplet–triplet and triplet-polaron annihilation would lead to an improvement in device efficiency

Thermal spray deposition and evaluation of low-Z coatings

Thermally sprayed low-Z coatings of B{sub 4}C on Al substrates were investigated as candidate materials for first-wall reactor protective surfaces. Comparisons were made to thermally sprayed coatings of B, MgAl{sub 2}O{sub 4}, Al{sub 2}O{sub 3}, and composites. Graded bond layers were applied to mitigate coefficient of thermal expansion mismatch. Microstructures, thermal diffusivity before and after thermal shock loading, steel ball impact resistance, CO{sub 2} pellet cleaning and erosion tolerance, phase content, stoichiometry by Rutherford backscattering spectroscopy, and relative tensile strengths were measured