Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

In this paper we propose a novel fast and linearly scalable method for solving master equations arising in the context of gas-phase reactive systems, based on an existent stiff ordinary differential equation integrator. The required solution of a linear system involving the Jacobian matrix is achieved using the GMRES iteration preconditioned using the diffusion approximation to the master equation. In this way we avoid the cubic scaling of traditional master equation solution methods and maintain the low temperature robustness of numerical integration. The method is tested using a master equation modelling the formation of propargyl from the reaction of singlet methylene with acetylene, proceeding through long lived isomerizing intermediates. (C) 2003 American Institute of Physics.

A comparative study of iterative Chebyshev and Lanczos implementations of the boundary inhomogeneity method for quantum scattering

We have recently developed a scaleable Artificial Boundary Inhomogeneity (ABI) method [Chem. Phys. Lett.366, 390–397 (2002)] based on the utilization of the Lanczos algorithm, and in this work explore an alternative iterative implementation based on the Chebyshev algorithm. Detailed comparisons between the two iterative methods have been made in terms of efficiency as well as convergence behavior. The Lanczos subspace ABI method was also further improved by the use of a simpler three-term backward recursion algorithm to solve the subspace linear system. The two different iterative methods are tested on the model collinear H+H2 reactive state-to-state scattering.

A genetic algorithm/method of moments approach to the optimization of an RF coil for MRI applications - Theoretical considerations - Abstract

A Combined Genetic Algorithm and Method of Moments design methods is presented for the design of unusual near-field antennas for use in Magnetic Resonance Imaging systems. The method is successfully applied to the design of an asymmetric coil structure for use at 190MHz and demonstrates excellent radiofrequency field homogeneity.

Contrasts in the basins of attraction of structurally identical iterative root finding methods

A numerical comparison is performed between three methods of third order with the same structure, namely BSC, Halley’s and Euler–Chebyshev’s methods. As the behavior of an iterative method applied to a nonlinear equation can be highly sensitive to the starting points, the numerical comparison is carried out, allowing for complex starting points and for complex roots, on the basins of attraction in the complex plane. Several examples of algebraic and transcendental equations are presented.

A Travel Optimization System for Academic Environments

Carpooling initiated in America in the 1970s due to the oil crisis. However, over the past years, carpooling has increased significantly across the world. Some countries have created a High Occupancy Vehicle (HOV) lane to encourage commuters not to travel alone. In additional, carpool websites has been developed to facilitate the connection between the commuters, making it possible to create a compatible match in a faster and efficient manner. This project focuses on carpooling, especially in an academic environment since younger people are more likely to choose carpool. Initially, an intense research was made to examine carpool studies that occurred all over the world, following with a research of higher education institutes that use carpooling as a transportation mode. Most websites created carpools by targeting people from a specific country. These commuters have different origins and destinations making it more complicated to create compatible matches. The objective of this project is to develop a system helping teachers and students from an academic environment to create carpool matches. This objective makes it easier to create carpools because these students and teachers have the same destination. During the research, it was essential to explore, as many as possible, existing carpool websites that are available across the world. After this analysis, several sketches were made to develop the layout and structure of the web application that’s being implemented throughout the project. Once the layout was established, the development of the web application was initiated. This project had its ups and downs but it accomplished all the necessary requirements. This project can be accessed on the link: http://ipcacarpool.somee.com. Once the website was up and running, a web-based survey was developed to study the reasons that motivate people to consider carpooling as an alternative to driving alone. To develop this survey was used a tool called Survey Planet. This survey contained 408 respondents, which 391 are students and 17 are teachers. This study concludes that a majority of the respondents don’t carpool, however they will consider carpooling if there was a dedicated parking space. A majority of the respondents that carpool initiated less than a year ago, indicating that this mean of transportation is recent.

Surgical correction of scoliosis: Numerical analysis and optimization of the procedure

A previously developed model is used to numerically simulate real clinical cases of the surgical correction of scoliosis. This model consists of one-dimensional finite elements with spatial deformation in which (i) the column is represented by its axis; (ii) the vertebrae are assumed to be rigid; and (iii) the deformability of the column is concentrated in springs that connect the successive rigid elements. The metallic rods used for the surgical correction are modeled by beam elements with linear elastic behavior. To obtain the forces at the connections between the metallic rods and the vertebrae geometrically, non-linear finite element analyses are performed. The tightening sequence determines the magnitude of the forces applied to the patient column, and it is desirable to keep those forces as small as possible. In this study, a Genetic Algorithm optimization is applied to this model in order to determine the sequence that minimizes the corrective forces applied during the surgery. This amounts to find the optimal permutation of integers 1, ... , n, n being the number of vertebrae involved. As such, we are faced with a combinatorial optimization problem isomorph to the Traveling Salesman Problem. The fitness evaluation requires one computing intensive Finite Element Analysis per candidate solution and, thus, a parallel implementation of the Genetic Algorithm is developed.

Development of fire-resistant (B1 & B2) winter 1 KPU foams applied by gun or straw adapter and optimization of a gun applied winter 1 KPU foam

A realização do presente trabalho teve como principais objectivos o desenvolvimento de espumas de poliuretano de um componente com propriedades de resistência à chama superiores (B1 & B2), aplicadas por pistola ou por adaptador/tubo e a optimização de uma espuma de poliuretano de um componente de inverno aplicada por pistola. Todo o trabalho desenvolvido está dividido em dois projectos distintos: i. O primeiro projecto consistiu em desenvolver espumas de um componente com propriedades de resistência à chama (classificadas como B1 e B2 de acordo com a norma alemã DIN 4102), aplicadas por pistola (GWB1 e GWB2) ou por adaptador/tubo (AWB), utilizando polióis poliésteres aromáticos modificados e aditivos retardantes de chama halogenados. Estas espumas deveriam apresentar também propriedades aceitáveis a baixas temperaturas. Após realizar várias formulações foi possível desenvolver uma espuma AWB2 com apenas 3,3% de poliol poliéster no pré-polímero e com propriedades equivalentes às da melhor espuma comercial mesmo a 5/-10 (temperatura da lata/cura da espuma em °C) e também com uma altura de chama de apenas 11 cm. A partir de duas formulações (AWB2) que passaram o Teste B2, foram obtidas também, uma espuma GWB2 e outra GWB1 com propriedades equivalentes às da melhor espuma da concorrência a -10/-10 e a 23/5, respectivamente, embora não tenham sido submetidas ao teste B2 e B1 após as modificações efectuadas. ii. O segundo projecto consistiu em optimizar uma espuma de poliuretano de um componente de inverno aplicada por pistola (GWB3). A espuma inicial tinha problemas de glass bubbles quando esta era dispensada a partir de uma lata cheia, sendo necessário ultrapassar este problema. Este problema foi resolvido diminuindo a razão de GPL/DME através do aumento da percentagem em volume de DME no pré-polímero para 14% no entanto, a estabilidade dimensional piorou um pouco. O reagente FCA 400 foi removido da formulação anterior (6925) numa tentativa de diminuir o custo da espuma, obtendo-se uma espuma aceitável a 23/23 e a 5/5, com uma redução de 4% no custo da produção e com uma redução de 5,5% no custo por litro de espuma dispensada, quando comparada com a sua antecessora. Por último, foi avaliada a influência da concentração de diferentes surfactantes na formulação 6925, verificando-se o melhoramento da estrutura celular da espuma para concentrções mais elevadas de surfactante, sendo este efeito mais notório a temperaturas mais baixas (5/5). Dos surfactantes estudados, o B 8871 mostrou o melhor desempenho a 5/5 com a concentração mais baixa, sendo portanto o melhor surfactante, enquanto o Struksilon 8003 demonstrou ser o menos adequado para esta formulação específica, apresentando piores resultados globais. Pode-se ainda acrescentar que os surfactantes L-5351, L-5352 e B 8526 também não são adequados para esta formulação uma vez que as espumas resultantes apresentam cell collapse, especialmente a 5/5. No caso dos surfactantes L-5351 e L-5352, esta propriedade piora com concentrações mais elevadas. Em cada projecto foram também efectuados testes de benchmark em determinadas espumas comerciais com o principal objectivo de comparar todos os resultados das espumas desenvolvidas, em ambos os projectos, com espumas da concorrência.

Nonlinear optimization method for short-term hydro scheduling considering head-dependency

This paper is on the problem of short-term hydro scheduling, particularly concerning head-dependent reservoirs under competitive environment. We propose a new nonlinear optimization method to consider hydroelectric power generation as a function of water discharge and also of the head. Head-dependency is considered on short-term hydro scheduling in order to obtain more realistic and feasible results. The proposed method has been applied successfully to solve a case study based on one of the main Portuguese cascaded hydro systems, providing a higher profit at a negligible additional computation time in comparison with a linear optimization method that ignores head-dependency.

GA topology optimization using random keys for tree encoding of structures

Topology optimization consists in finding the spatial distribution of a given total volume of material for the resulting structure to have some optimal property, for instance, maximization of structural stiffness or maximization of the fundamental eigenfrequency. In this paper a Genetic Algorithm (GA) employing a representation method based on trees is developed to generate initial feasible individuals that remain feasible upon crossover and mutation and as such do not require any repairing operator to ensure feasibility. Several application examples are studied involving the topology optimization of structures where the objective functions is the maximization of the stiffness and the maximization of the first and the second eigenfrequencies of a plate, all cases having a prescribed material volume constraint.

A risk-averse optimization model for trading wind energy in a market environment under uncertainty

In this paper, a stochastic programming approach is proposed for trading wind energy in a market environment under uncertainty. Uncertainty in the energy market prices is the main cause of high volatility of profits achieved by power producers. The volatile and intermittent nature of wind energy represents another source of uncertainty. Hence, each uncertain parameter is modeled by scenarios, where each scenario represents a plausible realization of the uncertain parameters with an associated occurrence probability. Also, an appropriate risk measurement is considered. The proposed approach is applied on a realistic case study, based on a wind farm in Portugal. Finally, conclusions are duly drawn. (C) 2011 Elsevier Ltd. All rights reserved.

Direct multisearch for multiobjective optimization

In practical applications of optimization it is common to have several conflicting objective functions to optimize. Frequently, these functions are subject to noise or can be of black-box type, preventing the use of derivative-based techniques. We propose a novel multiobjective derivative-free methodology, calling it direct multisearch (DMS), which does not aggregate any of the objective functions. Our framework is inspired by the search/poll paradigm of direct-search methods of directional type and uses the concept of Pareto dominance to maintain a list of nondominated points (from which the new iterates or poll centers are chosen). The aim of our method is to generate as many points in the Pareto front as possible from the polling procedure itself, while keeping the whole framework general enough to accommodate other disseminating strategies, in particular, when using the (here also) optional search step. DMS generalizes to multiobjective optimization (MOO) all direct-search methods of directional type. We prove under the common assumptions used in direct search for single objective optimization that at least one limit point of the sequence of iterates generated by DMS lies in (a stationary form of) the Pareto front. However, extensive computational experience has shown that our methodology has an impressive capability of generating the whole Pareto front, even without using a search step. Two by-products of this paper are (i) the development of a collection of test problems for MOO and (ii) the extension of performance and data profiles to MOO, allowing a comparison of several solvers on a large set of test problems, in terms of their efficiency and robustness to determine Pareto fronts.

Investment optimization in distribution network based on fuzzy outage parameters

This paper presents a methodology that aims to increase the probability of delivering power to any load point of the electrical distribution system by identifying new investments in distribution components. The methodology is based on statistical failure and repair data of the distribution power system components and it uses fuzzy-probabilistic modelling for system component outage parameters. Fuzzy membership functions of system component outage parameters are obtained by statistical records. A mixed integer non-linear optimization technique is developed to identify adequate investments in distribution networks components that allow increasing the availability level for any customer in the distribution system at minimum cost for the system operator. To illustrate the application of the proposed methodology, the paper includes a case study that considers a real distribution network.

Particle swarm optimization based approaches to vehicle-to-grid scheduling

This paper addresses the problem of energy resources management using modern metaheuristics approaches, namely Particle Swarm Optimization (PSO), New Particle Swarm Optimization (NPSO) and Evolutionary Particle Swarm Optimization (EPSO). The addressed problem in this research paper is intended for aggregators’ use operating in a smart grid context, dealing with Distributed Generation (DG), and gridable vehicles intelligently managed on a multi-period basis according to its users’ profiles and requirements. The aggregator can also purchase additional energy from external suppliers. The paper includes a case study considering a 30 kV distribution network with one substation, 180 buses and 90 load points. The distribution network in the case study considers intense penetration of DG, including 116 units from several technologies, and one external supplier. A scenario of 6000 EVs for the given network is simulated during 24 periods, corresponding to one day. The results of the application of the PSO approaches to this case study are discussed deep in the paper.

Self-optimization module for scheduling using case-based reasoning

Metaheuristics performance is highly dependent of the respective parameters which need to be tuned. Parameter tuning may allow a larger flexibility and robustness but requires a careful initialization. The process of defining which parameters setting should be used is not obvious. The values for parameters depend mainly on the problem, the instance to be solved, the search time available to spend in solving the problem, and the required quality of solution. This paper presents a learning module proposal for an autonomous parameterization of Metaheuristics, integrated on a Multi-Agent System for the resolution of Dynamic Scheduling problems. The proposed learning module is inspired on Autonomic Computing Self-Optimization concept, defining that systems must continuously and proactively improve their performance. For the learning implementation it is used Case-based Reasoning, which uses previous similar data to solve new cases. In the use of Case-based Reasoning it is assumed that similar cases have similar solutions. After a literature review on topics used, both AutoDynAgents system and Self-Optimization module are described. Finally, a computational study is presented where the proposed module is evaluated, obtained results are compared with previous ones, some conclusions are reached, and some future work is referred. It is expected that this proposal can be a great contribution for the self-parameterization of Metaheuristics and for the resolution of scheduling problems on dynamic environments.

Self-optimization for dynamic scheduling in manufacturing systems

Scheduling is a critical function that is present throughout many industries and applications. A great need exists for developing scheduling approaches that can be applied to a number of different scheduling problems with significant impact on performance of business organizations. A challenge is emerging in the design of scheduling support systems for manufacturing environments where dynamic adaptation and optimization become increasingly important. In this paper, we describe a Self-Optimizing Mechanism for Scheduling System through Nature Inspired Optimization Techniques (NIT).