Search results for "Efficient"
showing 10 items of 1603 documents
The Dynamics of Eye Formation and Maintenance in Axisymmetric Diabatic Vortices
2009
Abstract This paper investigates the occurrence, formation, and maintenance of eyes in idealized axisymmetric balanced vortices with diabatic forcing. Two key elements of the model setup are temperature relaxation toward a specified equilibrium temperature Te and Ekman pumping from a turbulent boundary layer. Furthermore, the flow is assumed to be almost inviscid in the interior. The model does not attempt any closure for moist convection. Previous work by the authors has shown that there is a continuous transition from monsoonlike vortices to hurricane-like vortices. This transition is governed by the ratio ℱ = αT /cD, where αT is the thermal relaxation rate and cD the surface drag coeffic…
Angular shift of an electromagnetic beam reflected by a planar dielectric interface
1989
A mathematical procedure for obtaining theoretically an expression for the fields of a beam reflected by a planar interface separating two lossless, linear, isotropic, homogeneous media is presented. Comparison of this expression with that obtained when the beam undergoes reflection from a perfect conductor leads to the expression for the angular shift of the beam reflected by a planar dielectric interface. The cases of normal and parallel polarization of a microwave beam are considered. In the last case, a complete study for angles of incidence far and near the Brewster angle is made.
Transition state ensemble optimization for reactions of arbitrary complexity.
2015
In the present work, we use Variational Transition State Theory (VTST) to develop a practical method for transition state ensemble optimization by looking for an optimal hyperplanar dividing surface in a space of meaningful trial collective variables. These might be interatomic distances, angles, electrostatic potentials, etc. Restrained molecular dynamics simulations are used to obtain on-the-fly estimates of ensemble averages that guide the variations of the hyperplane maximizing the transmission coefficient. A central result of our work is an expression that quantitatively estimates the importance of the coordinates used for the localization of the transition state ensemble. Starting fro…
Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials.…
1997
A new approach to carry out molecular dynamics simulations of chemical reactions in solution using combined density functional theory/molecular mechanics potentials is presented. We focus our attention on the analysis of reactive trajectories, dynamic solvent effects and transmission coefficient rather than on the evaluation of free energy which is another important topic that will be examined elsewhere. In a previous paper we have described the generalities of this hybrid molecular dynamics method and it has been employed to investigate low energy barrier proton transfer process in water. The study of processes with activation energies larger than a few kT requires the use of specific tech…
Nonlinear thermovoltage and thermocurrent in quantum dots
2013
Quantum dots are model systems for quantum thermoelectric behavior because of their ability to control and measure the effects of electron-energy filtering and quantum confinement on thermoelectric properties. Interestingly, nonlinear thermoelectric properties of such small systems can modify the efficiency of thermoelectric power conversion. Using quantum dots embedded in semiconductor nanowires, we measure thermovoltage and thermocurrent that are strongly nonlinear in the applied thermal bias. We show that most of the observed nonlinear effects can be understood in terms of a renormalization of the quantum-dot energy levels as a function of applied thermal bias and provide a theoretical m…
Quantum size effects in a one-dimensional semimetal
2006
We study theoretically the quantum size effects in a one-dimensional semimetal by a Boltzmann transport equation. We derive analytic expressions for the electrical conductivity, Hall coefficient, magnetoresistance, and the thermoelectric power in a nanowire. The transport coefficients of semimetal oscillate as the size of the sample shrinks. Below a certain size the semimetal evolves into a semiconductor. The semimetal-semiconductor transition is discussed quantitatively. The results should make a theoretical ground for better understanding of transport phenomena in low-dimensional semimetals. They can also provide useful information while studying low-dimensional semiconductors in general.
Thermoelectric Effects: Semiclassical and Quantum Approaches from the Boltzmann Transport Equation
2013
The thermoelectric efficiency of a material depends on its electronic and phononic properties. It is normally given in terms of the dimensionless figure of merit Z T = σ S 2 T ∕ κ. The parameters involved in Z T are the electrical conductivity σ, the Seebeck coefficient S, and the thermal conductivity κ. The thermal conductivity has two contributions, κ = κ e + κ L , the electron thermal conductivity κ e and the lattice thermal conductivity κ L . In this chapter all these parameters will be deduced for metals and semiconductors, starting from the Boltzmann transport equation (BTE). The electrical conductivity, the Seebeck coefficient, and the electronic thermal conductivity will be obtained…
Itinerant half-metallic ferromagnetsCo2TiZ(Z=Si, Ge, Sn):Ab initiocalculations and measurement of the electronic structure and transport properties
2010
This work reports on ab initio calculations and experiments on the half-metallic ferromagnetic Heusler compounds ${\text{Co}}_{2}\text{Ti}Z$ $(Z=\text{Si},\text{ }\text{Ge},\text{ }\text{Sn})$. Aim is a comprehensive study of the electronic-structure and thermoelectric properties. The impact of the variation in the main group element $Z$ on those properties is discussed. X-ray diffraction was performed on the compounds and the lattice parameters are compared to other ${\text{Co}}_{2}$-based compounds. Hard x-ray photoemission measurements were carried out and the results are compared to the calculated electronic structure. The experimentally determined electronic structure, magnetic propert…
Effective thermal conductivity of helium II: from Landau to Gorter–Mellink regimes
2014
The size-dependent and flux-dependent effective thermal conductivity of narrow channels filled with He II is analyzed. The classical Landau evaluation of the effective thermal conductivity of quiescent He II is extended to describe the transition to fully turbulent regime, where the heat flux is proportional to the cubic root of the temperature gradient (Gorter–Mellink regime). To do so, we use an expression for the quantum vortex line density L in terms of the heat flux considering the influence of the walls. From it, and taking into account the friction force of normal component against the vortices, we compute the effective thermal conductivity as a function of the heat flux, and we disc…
A theoretical study on threshold conditions of modulation instability in oppositely directed couplers
2016
We theoretically investigate threshold conditions to observe modulation instability (MI) in a two-core nonlinear oppositely directed coupler (ODC) with a negative-index material (NIM) channel. Using linear stability analysis, we obtain an expression for the instability gain. The analysis shows, with two discrete instability regions, that the band at lower values of f (ratio of the backward to forward-propagating waves amplitude) is a result of the nonlinear positive index material (PIM) channel while the broader range band is a consequence of the nonlinear NIM channel. Both bands are highly sensitive to system parameters. We demonstrate that MI has a threshold-like condition in the normal d…