500-THGC--A 500 NODE TRANSIENT HEAT TRANSFER CODE

This document is a user manual for those who are familiar with problems 500 Node Transient Heat Transfer Code

Conservation of phase space properties using exponential integrators on the cubic Schrödinger equation

The cubic nonlinear Schrödinger (NLS) equation with periodic boundary conditions is solvable using Inverse Spectral Theory. The nonlinear spectrum of the associated Lax pair reveals topological properties of the NLS phase space that are difficult to assess by other means. In this paper we use the invariance of the nonlinear spectrum to examine the long time behavior of exponential and multisymplectic integrators as compared with the most commonly used split step approach. The initial condition used is a perturbation of the unstable plane wave solution, which is difficult to numerically resolve. Our findings indicate that the exponential integrators from the viewpoint of efficiency and speed have an edge over split step, while a lower order multisymplectic is not as accurate and too slow to compete. © 2006 Elsevier Inc. All rights reserved

Enhancement of thermoelectric properties by energy filtering: Theoretical potential and experimental reality in nanostructured ZnSb

Energy filtering has been suggested by many authors as a means to improve thermoelectric properties. The idea is to filter away low-energy charge carriers in order to increase Seebeck coefficient without compromising electronic conductivity. This concept was investigated in the present paper for a specific material (ZnSb) by a combination of first-principles atomic-scale calculations, Boltzmann transport theory, and experimental studies of the same system. The potential of filtering in this material was first quantified, and it was as an example found that the power factor could be enhanced by an order of magnitude when the filter barrier height was 0.5~eV. Measured values of the Hall carrier concentration in bulk ZnSb were then used to calibrate the transport calculations, and nanostructured ZnSb with average grain size around 70~nm was processed to achieve filtering as suggested previously in the literature. Various scattering mechanisms were employed in the transport calculations and compared with the measured transport properties in nanostructured ZnSb as a function of temperature. Reasonable correspondence between theory and experiment could be achieved when a combination of constant lifetime scattering and energy filtering with a 0.25~eV barrier was employed. However, the difference between bulk and nanostructured samples was not sufficient to justify the introduction of an energy filtering mechanism. The reasons for this and possibilities to achieve filtering were discussed in the paper

Graphene Nanogap for Gate Tunable Quantum Coherent Single Molecule Electronics

We present atomistic calculations of quantum coherent electron transport through fulleropyrrolidine terminated molecules bridging a graphene nanogap. We predict that three difficult problems in molecular electronics with single molecules may be solved by utilizing graphene contacts: (1) a back gate modulating the Fermi level in the graphene leads facilitate control of the device conductance in a transistor effect with high on/off current ratio; (2) the size mismatch between leads and molecule is avoided, in contrast to the traditional metal contacts; (3) as a consequence, distinct features in charge flow patterns throughout the device are directly detectable by scanning techniques. We show that moderate graphene edge disorder is unimportant for the transistor function.Comment: 8 pages, 6 figure

Traitement de lixiviats stabilisés de décharge par des membranes de nanofiltration

Le terme "lixiviat" ou "jus de décharge", désigne l'eau qui a percolé à travers les déchets en se chargeant de polluants. Ces effluents pollués doivent être traités.En raison des exigences croissantes des normes de rejet et de la stabilisation des lixiviats au cours du temps, de nouvelles techniques ont fait leur apparition dans ce domaine. La technologie de l'osmose inverse s'est développée dans de nombreux pays européens. Cependant cette technique sélective et coûteuse, se justifie seulement quand les normes sont drastiques. C'est pourquoi la nanofiltration pourrait constituer une solution intermédiaire.L'objectif de ce travail est de contribuer à mieux maîtriser cette technique pour l'élimination de la Demande Chimique en Oxygène (DCO) récalcitrante, subsistant après les traitements biologiques classiques.Nous avons évalué les performances de trois membranes (organiques et minérales) pour l'abaissement de la charge organique, en fonction des conditions hydrodynamiques (vitesse et pression).Chacune de ces membranes possède un comportement spécifique vis à vis de ces lixiviats stabilisés (adsorption, polarisation de concentration, obstruction des pores).L'influence d'une coagulation préalable sur les performances d'épuration a également été examinée pour l'une des membranes.Cette étude constitue une étape préliminaire au dimensionnement d'une installation.Landfill leachate is the name given to water that has passed through solid waste and contains organic and mineral contaminants. Therefore this effluent must be treated before discharge to the environment. Because of new norms and the stabilization of leachates with time, new treatment methods have been designed. Thus, reverse osmosis is used in many European countries. But the use of reverse osmosis is only justified when norms are severe, because the treatment is highly selective (salt rejection >99%) and very expensive. In other cases, nanofiltration may be an interesting alternative.The purpose of the present work is to propose a process for recalcitrant organic matter in order to optimize the technique. Thus, three membranes (organic and mineral) have been used to evaluate their ability to decrease the Chemical Oxygen Demand (COD) of the leachate. This study helps to determine the size of the device. First, physical parameters were investigated. Each time, the hydraulic regime was turbulent (Re > 2500). Higher permeation fluxes were obtained with organic membranes than with the mineral one (80 L·h-1·m-2 compared to 25 L·h-1·m-2) under the same experimental conditions (10 bar and 3.4 m·s-1). Tangential flow rates higher than 2.5 m·s-1 do not influence COD retention; at lower flow rates polarisation concentration may occur. The removal of COD is achieved in the three cases. At 10 bar an acceptable value of less than 120 mg O2·L-1 (norm) is obtained. The inorganic membrane (Tech-Sep) gives the best results (COD rejection: 70 % at 10 bar).Membranes behave differently toward landfill. The organic membrane MP 20 (Weizmann membrane, cut-off 450 Dalton (Da), polyacrylonitrile) shows low adsorption with landfill leachate. The organic membrane MP 31 (Weizmann membrane, cut off 450 Da, polysulfone) gave a high COD retention ratio; the values for irreversible fouling and static adsorption are of the same order ofmagnitude; a strong membrane-foulant interaction must occur, which improves membrane selectivity. The mineral membrane N01A (Tech-Sep membrane, cut off 1000 Da, zirconium oxide), like MP-31, gives high static adsorption with leachate and irreversible fouling as well. The latter phenomenon can be explained by the obstruction of membrane pores by leachate particles, the size of which is near the membrane cut-off point. Fouling and static adsorption contribute to the increase in the membrane rejection rate. We studied coagulation as a pretreatment to improve performances of the N01A membrane. Experiments have been carried out with Jar-Test and FeCl3-like coagulants. The optimal amount of coagulant was 1.4 g Fe·L-1; 60% COD reduction was achieved. The results obtained with the N01A membrane are improved: reduction of COD rises from 78% to 92 %, concentration polarisation is lower, and therefore the flux increases up to 53 L·h-1·m-2. This value still remains lower than the organic membrane fluxes (respectively 80 L·h-1·m-2 for organic membranes and 25 L·h-1·m-2 for N01A). However, coagulation may not be the appropriate pretreatment because the fouling index of the supernatant after coagulation was similar to that of the raw leachate. Permeability measurements after treatment show that internal fouling is still important (25%). In fact, coagulation does not remove molecules with molecular weights around 500 Daltons, and consequently these particles still obstruct the membrane pores. The phenomenon limits the performance (flux) of this membrane

Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces

Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals (dispersion) forces. We show that the functional vdW-DF2 gives a potential-energy curve, potential-well energy levels, and difference in lateral corrugation promisingly close to the results obtained by resonant elastic backscattering-diffraction experiments. The backscattering barrier is found selective for choice of exchange-functional approximation. Further, the DFT-D3 and TS-vdW corrections to traditional DFT formulations are also benchmarked, and deviations are analyzed.Comment: 15 pages, 9 figure