A novel self consistent calculation approach for the capacitance-voltage characteristics of semiconductor quantum wire transistors based on a split-gate configuration

Purpose - The purpose of this paper is to develop an efficient numerical algorithm for the self-consistent solution of Schrodinger and Poisson equations in one-dimensional systems. The goal is to compute the charge-control and capacitance-voltage characteristics of quantum wire transistors. Design/methodology/approach - The paper presents a numerical formulation employing a non-uniform finite difference discretization scheme, in which the wavefunctions and electronic energy levels are obtained by solving the Schrodinger equation through the split-operator method while a relaxation method in the FTCS scheme ("Forward Time Centered Space") is used to solve the two-dimensional Poisson equation. Findings - The numerical model is validated by taking previously published results as a benchmark and then applying them to yield the charge-control characteristics and the capacitance-voltage relationship for a split-gate quantum wire device. Originality/value - The paper helps to fulfill the need for C-V models of quantum wire device. To do so, the authors implemented a straightforward calculation method for the two-dimensional electronic carrier density n(x,y). The formulation reduces the computational procedure to a much simpler problem, similar to the one-dimensional quantization case, significantly diminishing running time.

Automatic design of decision-tree induction algorithms tailored to flexible-receptor docking data

Background: This paper addresses the prediction of the free energy of binding of a drug candidate with enzyme InhA associated with Mycobacterium tuberculosis. This problem is found within rational drug design, where interactions between drug candidates and target proteins are verified through molecular docking simulations. In this application, it is important not only to correctly predict the free energy of binding, but also to provide a comprehensible model that could be validated by a domain specialist. Decision-tree induction algorithms have been successfully used in drug-design related applications, specially considering that decision trees are simple to understand, interpret, and validate. There are several decision-tree induction algorithms available for general-use, but each one has a bias that makes it more suitable for a particular data distribution. In this article, we propose and investigate the automatic design of decision-tree induction algorithms tailored to particular drug-enzyme binding data sets. We investigate the performance of our new method for evaluating binding conformations of different drug candidates to InhA, and we analyze our findings with respect to decision tree accuracy, comprehensibility, and biological relevance. Results: The empirical analysis indicates that our method is capable of automatically generating decision-tree induction algorithms that significantly outperform the traditional C4.5 algorithm with respect to both accuracy and comprehensibility. In addition, we provide the biological interpretation of the rules generated by our approach, reinforcing the importance of comprehensible predictive models in this particular bioinformatics application. Conclusions: We conclude that automatically designing a decision-tree algorithm tailored to molecular docking data is a promising alternative for the prediction of the free energy from the binding of a drug candidate with a flexible-receptor.

URANS calculations for smooth circular cylinder flow in a wide range of Reynolds Numbers: solution verification and validation

The flow around circular smooth fixed cylinder in a large range of Reynolds numbers is considered in this paper. In order to investigate this canonical case, we perform CFD calculations and apply verification & validation (V&V) procedures to draw conclusions regarding numerical error and, afterwards, assess the modeling errors and capabilities of this (U)RANS method to solve the problem. Eight Reynolds numbers between Re = 10 and Re 5 x 10(5) will be presented with, at least, four geometrically similar grids and five discretization in time for each case (when unsteady), together with strict control of iterative and round-off errors, allowing a consistent verification analysis with uncertainty estimation. Two-dimensional RANS, steady or unsteady, laminar or turbulent calculations are performed. The original 1994 k - omega SST turbulence model by Menter is used to model turbulence. The validation procedure is performed by comparing the numerical results with an extensive set of experimental results compiled from the literature. [DOI: 10.1115/1.4007571]

A marker-and-cell approach to free surface 2-D multiphase flows

This work describes a methodology to simulate free surface incompressible multiphase flows. This novel methodology allows the simulation of multiphase flows with an arbitrary number of phases, each of them having different densities and viscosities. Surface and interfacial tension effects are also included. The numerical technique is based on the GENSMAC front-tracking method. The velocity field is computed using a finite-difference discretization of a modification of the NavierStokes equations. These equations together with the continuity equation are solved for the two-dimensional multiphase flows, with different densities and viscosities in the different phases. The governing equations are solved on a regular Eulerian grid, and a Lagrangian mesh is employed to track free surfaces and interfaces. The method is validated by comparing numerical with analytic results for a number of simple problems; it was also employed to simulate complex problems for which no analytic solutions are available. The method presented in this paper has been shown to be robust and computationally efficient. Copyright (c) 2012 John Wiley & Sons, Ltd.

Simulation results and applications of an advection bounded scheme to practical flows

This paper reports experiments on the use of a recently introduced advection bounded upwinding scheme, namely TOPUS (Computers & Fluids 57 (2012) 208-224), for flows of practical interest. The numerical results are compared against analytical, numerical and experimental data and show good agreement with them. It is concluded that the TOPUS scheme is a competent, powerful and generic scheme for complex flow phenomena.

A continuously differentiable upwinding scheme for the simulation of fluid flow problems

This paper deals with the numerical solution of complex fluid dynamics problems using a new bounded high resolution upwind scheme (called SDPUS-C1 henceforth), for convection term discretization. The scheme is based on TVD and CBC stability criteria and is implemented in the context of the finite volume/difference methodologies, either into the CLAWPACK software package for compressible flows or in the Freeflow simulation system for incompressible viscous flows. The performance of the proposed upwind non-oscillatory scheme is demonstrated by solving two-dimensional compressible flow problems, such as shock wave propagation and two-dimensional/axisymmetric incompressible moving free surface flows. The numerical results demonstrate that this new cell-interface reconstruction technique works very well in several practical applications. (C) 2012 Elsevier Inc. All rights reserved.

Numerical assessment of stability of interface discontinuous finite element pressure spaces

The stability of two recently developed pressure spaces has been assessed numerically: The space proposed by Ausas et al. [R.F. Ausas, F.S. Sousa, G.C. Buscaglia, An improved finite element space for discontinuous pressures, Comput. Methods Appl. Mech. Engrg. 199 (2010) 1019-1031], which is capable of representing discontinuous pressures, and the space proposed by Coppola-Owen and Codina [A.H. Coppola-Owen, R. Codina, Improving Eulerian two-phase flow finite element approximation with discontinuous gradient pressure shape functions, Int. J. Numer. Methods Fluids, 49 (2005) 1287-1304], which can represent discontinuities in pressure gradients. We assess the stability of these spaces by numerically computing the inf-sup constants of several meshes. The inf-sup constant results as the solution of a generalized eigenvalue problems. Both spaces are in this way confirmed to be stable in their original form. An application of the same numerical assessment tool to the stabilized equal-order P-1/P-1 formulation is then reported. An interesting finding is that the stabilization coefficient can be safely set to zero in an arbitrary band of elements without compromising the formulation's stability. An analogous result is also reported for the mini-element P-1(+)/P-1 when the velocity bubbles are removed in an arbitrary band of elements. (C) 2012 Elsevier B.V. All rights reserved.

QUASI-TOPOLOGICAL QUANTUM FIELD THEORIES AND Z(2) LATTICE GAUGE THEORIES

We consider a two-parameter family of Z(2) gauge theories on a lattice discretization T(M) of a three-manifold M and its relation to topological field theories. Familiar models such as the spin-gauge model are curves on a parameter space Gamma. We show that there is a region Gamma(0) subset of Gamma where the partition function and the expectation value h < W-R(gamma)> i of the Wilson loop can be exactly computed. Depending on the point of Gamma(0), the model behaves as topological or quasi-topological. The partition function is, up to a scaling factor, a topological number of M. The Wilson loop on the other hand, does not depend on the topology of gamma. However, for a subset of Gamma(0), < W-R(gamma)> depends on the size of gamma and follows a discrete version of an area law. At the zero temperature limit, the spin-gauge model approaches the topological and the quasi-topological regions depending on the sign of the coupling constant.

Efeito do detalhamento dos ventos na modelagem de agitação marítima no oeste do Atlântico Sul

Neste trabalho foram feitas simulações numéricas de ondas de gravidade da superfície do mar, utilizando o modelo WAVEWATCH-III versão 1.18 sobre o Atlântico, com a finalidade de avaliar a importância do detalhamento dos ventos para diferentes estados de mar. O domínio escolhido foi delimitado pelos paralelos 18ºS e 45ºS, e pelos meridianos 035ºW e 070ºW, de modo que o centro do domínio ficasse sobre o litoral do RS. Para cada evento, foram inseridos ventos oriundos do modelo de mesoescala RAMS (grade de 0,34º x 0,284º e saída temporal a cada hora) e oriundos do modelo global do NCEP (grade de 2,5º x 2,5º e saída temporal a cada 6 horas), no intuito de verificar a influência das escalas na geração de ondas de superfície do mar. Notou-se que nos eventos extremos, as simulações superestimaram as alturas das ondas. Foi verificado também, que as integrações, alimentadas por dados da Reanálise do NCEP, foram as mais discrepantes dos valores observados in situ, se comparados com os valores resultantes da simulação com os ventos oriundos do modelo RAMS. O comportamento mais preciso dos casos RAMS evidenciou a importância dos fenômenos de mesoescala para a geração dos trens de ondas; ou seja, das ondas que se propagam em grupo. Na ocorrência de calmaria, as ondas foram subestimadas, sendo então levantadas duas linhas de ação: a primeira de ampliar o domínio escolhido, pois esse padrão parece estar associado a ondulações geradas em uma região ainda mais remota e a segunda, iniciar o WW3 com um campo de onda mais realístico.