CDASH: a cloud-enabled program for structure solution from powder diffraction data

The simulated annealing approach to crystal structure determination from powder diffraction data, as implemented in the DASH program, is readily amenable to parallelization at the individual run level. Very large scale increases in speed of execution can be achieved by distributing individual DASH runs over a network of computers. The CDASH program delivers this by using scalable on-demand computing clusters built on the Amazon Elastic Compute Cloud service. By way of example, a 360 vCPU cluster returned the crystal structure of racemic ornidazole (Z0 = 3, 30 degrees of freedom) ca 40 times faster than a typical modern quad-core desktop CPU. Whilst used here specifically for DASH, this approach is of general applicability to other packages that are amenable to coarse-grained parallelism strategies.

Efficiency of evolutionary algorithms in water network pipe sizing

The pipe sizing of water networks via evolutionary algorithms is of great interest because it allows the selection of alternative economical solutions that meet a set of design requirements. However, available evolutionary methods are numerous, and methodologies to compare the performance of these methods beyond obtaining a minimal solution for a given problem are currently lacking. A methodology to compare algorithms based on an efficiency rate (E) is presented here and applied to the pipe-sizing problem of four medium-sized benchmark networks (Hanoi, New York Tunnel, GoYang and R-9 Joao Pessoa). E numerically determines the performance of a given algorithm while also considering the quality of the obtained solution and the required computational effort. From the wide range of available evolutionary algorithms, four algorithms were selected to implement the methodology: a PseudoGenetic Algorithm (PGA), Particle Swarm Optimization (PSO), a Harmony Search and a modified Shuffled Frog Leaping Algorithm (SFLA). After more than 500,000 simulations, a statistical analysis was performed based on the specific parameters each algorithm requires to operate, and finally, E was analyzed for each network and algorithm. The efficiency measure indicated that PGA is the most efficient algorithm for problems of greater complexity and that HS is the most efficient algorithm for less complex problems. However, the main contribution of this work is that the proposed efficiency ratio provides a neutral strategy to compare optimization algorithms and may be useful in the future to select the most appropriate algorithm for different types of optimization problems.

Two-level network design with intermediate facilities: An application to electrical distribution systems

We consider the two-level network design problem with intermediate facilities. This problem consists of designing a minimum cost network respecting some requirements, usually described in terms of the network topology or in terms of a desired flow of commodities between source and destination vertices. Each selected link must receive one of two types of edge facilities and the connection of different edge facilities requires a costly and capacitated vertex facility. We propose a hybrid decomposition approach which heuristically obtains tentative solutions for the vertex facilities number and location and use these solutions to limit the computational burden of a branch-and-cut algorithm. We test our method on instances of the power system secondary distribution network design problem. The results show that the method is efficient both in terms of solution quality and computational times. (C) 2010 Elsevier Ltd. All rights reserved.

Chitosan, sisal cellulose, and biocomposite chitosan/sisal cellulose films prepared from thiourea/NaOH aqueous solution

Environmentally friendly biocomposites were successfully prepared by dissolving chitosan and cellulose in a NaOH/thiourea solvent with subsequent heating and film casting. Under the considered conditions, NaOH/thiourea led to chain depolymerization of both biopolymers without a dramatic loss of film forming capacities. Compatibility of both biopolymers in the biocomposite was firstly assessed through scanning electron microscopy, revealing an intermediate organization between cellulose fiber network and smoothness of pure chitosan. DSC analyses led to exothermic peaks close to 285 and 315 degrees C for the biocomposite, compared to the exothermic peaks of chitosan (275 degrees C) and cellulose (265 and 305 degrees C), suggesting interactions between chitosan and cellulose. Contact angle analyses pointed out the deformation that can occur at the surface due to the high affinity of the;e materials with water. T(2) NMR relaxometry behavior of biocomposites appeared to be dominated by chitosan. Other properties of films, as crystallinity, water sorption isotherms, among others, are also discussed. (C) 2010 Published by Elsevier Ltd.

Load balancing solution and evaluation of F5 content switch equipment

The Thesis focused on hardware based Load balancing solution of web traffic through a load balancer F5 content switch. In this project, the implemented scenario for distributing HTTPtraffic load is based on different CPU usages (processing speed) of multiple member servers.Two widely used load balancing algorithms Round Robin (RR) and Ratio model (weighted Round Robin) are implemented through F5 load balancer. For evaluating the performance of F5 content switch, some experimental tests has been taken on implemented scenarios using RR and Ratio model load balancing algorithms. The performance is examined in terms of throughput (bits/sec) and Response time of member servers in a load balancing pool. From these experiments we have observed that Ratio Model load balancing algorithm is most suitable in the environment of load balancing servers with different CPU usages as it allows assigning the weight according to CPU usage both in static and dynamic load balancing of servers.

How do different densities in a network affect the optimal location of service centers?

The p-median problem is often used to locate p service centers by minimizing their distances to a geographically distributed demand (n). The optimal locations are sensitive to geographical context such as road network and demand points especially when they are asymmetrically distributed in the plane. Most studies focus on evaluating performances of the p-median model when p and n vary. To our knowledge this is not a very well-studied problem when the road network is alternated especially when it is applied in a real world context. The aim in this study is to analyze how the optimal location solutions vary, using the p-median model, when the density in the road network is alternated. The investigation is conducted by the means of a case study in a region in Sweden with an asymmetrically distributed population (15,000 weighted demand points), Dalecarlia. To locate 5 to 50 service centers we use the national transport administrations official road network (NVDB). The road network consists of 1.5 million nodes. To find the optimal location we start with 500 candidate nodes in the network and increase the number of candidate nodes in steps up to 67,000. To find the optimal solution we use a simulated annealing algorithm with adaptive tuning of the temperature. The results show that there is a limited improvement in the optimal solutions when nodes in the road network increase and p is low. When p is high the improvements are larger. The results also show that choice of the best network depends on p. The larger p the larger density of the network is needed. 

Does road network density matter in optimally locating facilities?

Optimal location on the transport infrastructure is the preferable requirement for many decision making processes. Most studies have focused on evaluating performances of optimally locate p facilities by minimizing their distances to a geographically distributed demand (n) when p and n vary. The optimal locations are also sensitive to geographical context such as road network, especially when they are asymmetrically distributed in the plane. The influence of alternating road network density is however not a very well-studied problem especially when it is applied in a real world context. This paper aims to investigate how the density level of the road network affects finding optimal location by solving the specific case of p-median location problem. A denser network is found needed when a higher number of facilities are to locate. The best solution will not always be obtained in the most detailed network but in a middle density level. The solutions do not further improve or improve insignificantly as the density exceeds 12,000 nodes, some solutions even deteriorate. The hierarchy of the different densities of network can be used according to location and transportation purposes and increase the efficiency of heuristic methods. The method in this study can be applied to other location-allocation problem in transportation analysis where the road network density can be differentiated. 

How does data quality in a network affect heuristic solutions?

To have good data quality with high complexity is often seen to be important. Intuition says that the higher accuracy and complexity the data have the better the analytic solutions becomes if it is possible to handle the increasing computing time. However, for most of the practical computational problems, high complexity data means that computational times become too long or that heuristics used to solve the problem have difficulties to reach good solutions. This is even further stressed when the size of the combinatorial problem increases. Consequently, we often need a simplified data to deal with complex combinatorial problems. In this study we stress the question of how the complexity and accuracy in a network affect the quality of the heuristic solutions for different sizes of the combinatorial problem. We evaluate this question by applying the commonly used p-median model, which is used to find optimal locations in a network of p supply points that serve n demand points. To evaluate this, we vary both the accuracy (the number of nodes) of the network and the size of the combinatorial problem (p). The investigation is conducted by the means of a case study in a region in Sweden with an asymmetrically distributed population (15,000 weighted demand points), Dalecarlia. To locate 5 to 50 supply points we use the national transport administrations official road network (NVDB). The road network consists of 1.5 million nodes. To find the optimal location we start with 500 candidate nodes in the network and increase the number of candidate nodes in steps up to 67,000 (which is aggregated from the 1.5 million nodes). To find the optimal solution we use a simulated annealing algorithm with adaptive tuning of the temperature. The results show that there is a limited improvement in the optimal solutions when the accuracy in the road network increase and the combinatorial problem (low p) is simple. When the combinatorial problem is complex (large p) the improvements of increasing the accuracy in the road network are much larger. The results also show that choice of the best accuracy of the network depends on the complexity of the combinatorial (varying p) problem.

Multi-Objective Pipe Smoothing Genetic Algorithm For Water Distribution Network Design

This paper describes the formulation of a Multi-objective Pipe Smoothing Genetic Algorithm (MOPSGA) and its application to the least cost water distribution network design problem. Evolutionary Algorithms have been widely utilised for the optimisation of both theoretical and real-world non-linear optimisation problems, including water system design and maintenance problems. In this work we present a pipe smoothing based approach to the creation and mutation of chromosomes which utilises engineering expertise with the view to increasing the performance of the algorithm whilst promoting engineering feasibility within the population of solutions. MOPSGA is based upon the standard Non-dominated Sorting Genetic Algorithm-II (NSGA-II) and incorporates a modified population initialiser and mutation operator which directly targets elements of a network with the aim to increase network smoothness (in terms of progression from one diameter to the next) using network element awareness and an elementary heuristic. The pipe smoothing heuristic used in this algorithm is based upon a fundamental principle employed by water system engineers when designing water distribution pipe networks where the diameter of any pipe is never greater than the sum of the diameters of the pipes directly upstream resulting in the transition from large to small diameters from source to the extremities of the network. MOPSGA is assessed on a number of water distribution network benchmarks from the literature including some real-world based, large scale systems. The performance of MOPSGA is directly compared to that of NSGA-II with regard to solution quality, engineering feasibility (network smoothness) and computational efficiency. MOPSGA is shown to promote both engineering and hydraulic feasibility whilst attaining good infrastructure costs compared to NSGA-II.

A neural network approach for robust nonlinear parameter estimation in presence of unknown-but-bounded errors

Systems based on artificial neural networks have high computational rates due to the use of a massive number of simple processing elements and the high degree of connectivity between these elements. This paper presents a novel approach to solve robust parameter estimation problem for nonlinear model with unknown-but-bounded errors and uncertainties. More specifically, a modified Hopfield network is developed and its internal parameters are computed using the valid-subspace technique. These parameters guarantee the network convergence to the equilibrium points. A solution for the robust estimation problem with unknown-but-bounded error corresponds to an equilibrium point of the network. Simulation results are presented as an illustration of the proposed approach. Copyright (C) 2000 IFAC.

An efficient Hopfield network to solve economic dispatch problems with transmission system representation

Economic dispatch (ED) problems have recently been solved by artificial neural network approaches. Systems based on artificial neural networks have high computational rates due to the use of a massive number of simple processing elements and the high degree of connectivity between these elements. The ability of neural networks to realize some complex non-linear function makes them attractive for system optimization. All ED models solved by neural approaches described in the literature fail to represent the transmission system. Therefore, such procedures may calculate dispatch policies, which do not take into account important active power constraints. Another drawback pointed out in the literature is that some of the neural approaches fail to converge efficiently toward feasible equilibrium points. A modified Hopfield approach designed to solve ED problems with transmission system representation is presented in this paper. The transmission system is represented through linear load flow equations and constraints on active power flows. The internal parameters of such modified Hopfield networks are computed using the valid-subspace technique. These parameters guarantee the network convergence to feasible equilibrium points, which represent the solution for the ED problem. Simulation results and a sensitivity analysis involving IEEE 14-bus test system are presented to illustrate efficiency of the proposed approach. (C) 2004 Elsevier Ltd. All rights reserved.

Design and analysis of an efficient neural network model for solving nonlinear optimization problems

This paper presents an efficient approach based on a recurrent neural network for solving constrained nonlinear optimization. More specifically, a modified Hopfield network is developed, and its internal parameters are computed using the valid-subspace technique. These parameters guarantee the convergence of the network to the equilibrium points that represent an optimal feasible solution. The main advantage of the developed network is that it handles optimization and constraint terms in different stages with no interference from each other. Moreover, the proposed approach does not require specification for penalty and weighting parameters for its initialization. A study of the modified Hopfield model is also developed to analyse its stability and convergence. Simulation results are provided to demonstrate the performance of the proposed neural network.

A Beam Search Method to Solve the Problem of Assignment Cells to Switches in a Cellular Mobile Network

Assigning cells to switches in a cellular mobile network is known as an NP-hard optimization problem. This means that the alternative for the solution of this type of problem is the use of heuristic methods, because they allow the discovery of a good solution in a very satisfactory computational time. This paper proposes a Beam Search method to solve the problem of assignment cell in cellular mobile networks. Some modifications in this algorithm are also presented, which allows its parallel application. Computational results obtained from several tests confirm the effectiveness of this approach and provide good solutions for large scale problems.

Interior point algorithm for linear programming used in transmission network synthesis

This article presents a well-known interior point method (IPM) used to solve problems of linear programming that appear as sub-problems in the solution of the long-term transmission network expansion planning problem. The linear programming problem appears when the transportation model is used, and when there is the intention to solve the planning problem using a constructive heuristic algorithm (CHA), ora branch-and-bound algorithm. This paper shows the application of the IPM in a CHA. A good performance of the IPM was obtained, and then it can be used as tool inside algorithm, used to solve the planning problem. Illustrative tests are shown, using electrical systems known in the specialized literature. (C) 2005 Elsevier B.V. All rights reserved.

Efficient method for AC transmission network expansion planning

A combinatorial mathematical model in tandem with a metaheuristic technique for solving transmission network expansion planning (TNEP) using an AC model associated with reactive power planning (RPP) is presented in this paper. AC-TNEP is handled through a prior DC model while additional lines as well as VAr-plants are used as reinforcements to cope with real network requirements. The solution of the reinforcement stage can be obtained by assuming all reactive demands are supplied locally to achieve a solution for AC-TNEP and by neglecting the local reactive sources, a reactive power planning (RPP) will be managed to find the minimum required reactive power sources. Binary GA as well as a real genetic algorithm (RCA) are employed as metaheuristic optimization techniques for solving this combinatorial TNEP as well as the RPP problem. High quality results related with lower investment costs through case studies on test systems show the usefulness of the proposal when working directly with the AC model in transmission network expansion planning, instead of relaxed models. (C) 2010 Elsevier B.V. All rights reserved.