GE models and algorithms for condensed phase equilibrium data regression in ternary systems: limitations and proposals

Phase equilibrium data regression is an unavoidable task necessary to obtain the appropriate values for any model to be used in separation equipment design for chemical process simulation and optimization. The accuracy of this process depends on different factors such as the experimental data quality, the selected model and the calculation algorithm. The present paper summarizes the results and conclusions achieved in our research on the capabilities and limitations of the existing GE models and about strategies that can be included in the correlation algorithms to improve the convergence and avoid inconsistencies. The NRTL model has been selected as a representative local composition model. New capabilities of this model, but also several relevant limitations, have been identified and some examples of the application of a modified NRTL equation have been discussed. Furthermore, a regression algorithm has been developed that allows for the advisable simultaneous regression of all the condensed phase equilibrium regions that are present in ternary systems at constant T and P. It includes specific strategies designed to avoid some of the pitfalls frequently found in commercial regression tools for phase equilibrium calculations. Most of the proposed strategies are based on the geometrical interpretation of the lowest common tangent plane equilibrium criterion, which allows an unambiguous comprehension of the behavior of the mixtures. The paper aims to show all the work as a whole in order to reveal the necessary efforts that must be devoted to overcome the difficulties that still exist in the phase equilibrium data regression problem.

Estimation of concentration-dependent diffusion coefficient in drying process from the space-averaged concentration versus time with experimental data

The estimation of a concentration-dependent diffusion coefficient in a drying process is known as an inverse coefficient problem. The solution is sought wherein the space-average concentration is known as function of time (mass loss monitoring). The problem is stated as the minimization of a functional and gradient-based algorithms are used to solve it. Many numerical and experimental examples that demonstrate the effectiveness of the proposed approach are presented. Thin slab drying was carried out in an isothermal drying chamber built in our laboratory. The diffusion coefficients of fructose obtained with the present method are compared with existing literature results.

Statistical racing techniques for improved empirical evaluation of evolutionary algorithms

In empirical studies of Evolutionary Algorithms, it is usually desirable to evaluate and compare algorithms using as many different parameter settings and test problems as possible, in border to have a clear and detailed picture of their performance. Unfortunately, the total number of experiments required may be very large, which often makes such research work computationally prohibitive. In this paper, the application of a statistical method called racing is proposed as a general-purpose tool to reduce the computational requirements of large-scale experimental studies in evolutionary algorithms. Experimental results are presented that show that racing typically requires only a small fraction of the cost of an exhaustive experimental study.

Using non-parametric search algorithms to forecast daily excess stock returns

Are the learning procedures of genetic algorithms (GAs) able to generate optimal architectures for artificial neural networks (ANNs) in high frequency data? In this experimental study,GAs are used to identify the best architecture for ANNs. Additional learning is undertaken by the ANNs to forecast daily excess stock returns. No ANN architectures were able to outperform a random walk,despite the finding of non-linearity in the excess returns. This failure is attributed to the absence of suitable ANN structures and further implies that researchers need to be cautious when making inferences from ANN results that use high frequency data.

Using interior point algorithms for the solution of linear programs with special structural features

Linear Programming (LP) is a powerful decision making tool extensively used in various economic and engineering activities. In the early stages the success of LP was mainly due to the efficiency of the simplex method. After the appearance of Karmarkar's paper, the focus of most research was shifted to the field of interior point methods. The present work is concerned with investigating and efficiently implementing the latest techniques in this field taking sparsity into account. The performance of these implementations on different classes of LP problems is reported here. The preconditional conjugate gradient method is one of the most powerful tools for the solution of the least square problem, present in every iteration of all interior point methods. The effect of using different preconditioners on a range of problems with various condition numbers is presented. Decomposition algorithms has been one of the main fields of research in linear programming over the last few years. After reviewing the latest decomposition techniques, three promising methods were chosen the implemented. Sparsity is again a consideration and suggestions have been included to allow improvements when solving problems with these methods. Finally, experimental results on randomly generated data are reported and compared with an interior point method. The efficient implementation of the decomposition methods considered in this study requires the solution of quadratic subproblems. A review of recent work on algorithms for convex quadratic was performed. The most promising algorithms are discussed and implemented taking sparsity into account. The related performance of these algorithms on randomly generated separable and non-separable problems is also reported.

The effect of load on agent-based algorithms for distributed task allocation

Multi-agent algorithms inspired by the division of labour in social insects and by markets, are applied to a constrained problem of distributed task allocation. The efficiency (average number of tasks performed), the flexibility (ability to react to changes in the environment), and the sensitivity to load (ability to cope with differing demands) are investigated in both static and dynamic environments. A hybrid algorithm combining both approaches, is shown to exhibit improved efficiency and robustness. We employ nature inspired particle swarm optimisation to obtain optimised parameters for all algorithms in a range of representative environments. Although results are obtained for large population sizes to avoid finite size effects, the influence of population size on the performance is also analysed. From a theoretical point of view, we analyse the causes of efficiency loss, derive theoretical upper bounds for the efficiency, and compare these with the experimental results.

On Solving the Maximum Betweenness Problem Using Genetic Algorithms

In this paper a genetic algorithm (GA) is applied on Maximum Betweennes Problem (MBP). The maximum of the objective function is obtained by finding a permutation which satisfies a maximal number of betweenness constraints. Every permutation considered is genetically coded with an integer representation. Standard operators are used in the GA. Instances in the experimental results are randomly generated. For smaller dimensions, optimal solutions of MBP are obtained by total enumeration. For those instances, the GA reached all optimal solutions except one. The GA also obtained results for larger instances of up to 50 elements and 1000 triples. The running time of execution and finding optimal results is quite short.

Performance analysis of an experimental wireless relay sensor network

Communication through relay channels in wireless sensor networks can create diversity and consequently improve the robustness of data transmission for ubiquitous computing and networking applications. In this paper, we investigate the performances of relay channels in terms of diversity gain and throughput via both experimental research and theoretical analysis. Two relaying algorithms, dynamic relaying and fixed relaying, are utilised and tested to find out what the relay channels can contribute to system performances. The tests are based on a wireless relay sensor network comprising a source node, a destination node and a couple of relay nodes, and carried out in an indoor environment with rare movement of objects nearby. The tests confirm, in line with the analytical results, that more relay nodes lead to higher diversity gain in the network. The test results also show that the data throughput between the source node and the destination node is enhanced by the presence of the relay nodes. Energy consumption in association with the relaying strategy is also analysed. Copyright © 2009 John Wiley & Sons, Ltd.

Signal processing and information fusing algorithms for the synthesis of an alternative electromyogram/eye gaze tracking computer cursor control system

This research pursued the conceptualization and real-time verification of a system that allows a computer user to control the cursor of a computer interface without using his/her hands. The target user groups for this system are individuals who are unable to use their hands due to spinal dysfunction or other afflictions, and individuals who must use their hands for higher priority tasks while still requiring interaction with a computer. ^ The system receives two forms of input from the user: Electromyogram (EMG) signals from muscles in the face and point-of-gaze coordinates produced by an Eye Gaze Tracking (EGT) system. In order to produce reliable cursor control from the two forms of user input, the development of this EMG/EGT system addressed three key requirements: an algorithm was created to accurately translate EMG signals due to facial movements into cursor actions, a separate algorithm was created that recognized an eye gaze fixation and provided an estimate of the associated eye gaze position, and an information fusion protocol was devised to efficiently integrate the outputs of these algorithms. ^ Experiments were conducted to compare the performance of EMG/EGT cursor control to EGT-only control and mouse control. These experiments took the form of two different types of point-and-click trials. The data produced by these experiments were evaluated using statistical analysis, Fitts' Law analysis and target re-entry (TRE) analysis. ^ The experimental results revealed that though EMG/EGT control was slower than EGT-only and mouse control, it provided effective hands-free control of the cursor without a spatial accuracy limitation, and it also facilitated a reliable click operation. This combination of qualities is not possessed by either EGT-only or mouse control, making EMG/EGT cursor control a unique and practical alternative for a user's cursor control needs. ^

Algorithms for scheduling parallel batch processing machines with non-identical job ready times

This research is motivated by a practical application observed at a printed circuit board (PCB) manufacturing facility. After assembly, the PCBs (or jobs) are tested in environmental stress screening (ESS) chambers (or batch processing machines) to detect early failures. Several PCBs can be simultaneously tested as long as the total size of all the PCBs in the batch does not violate the chamber capacity. PCBs from different production lines arrive dynamically to a queue in front of a set of identical ESS chambers, where they are grouped into batches for testing. Each line delivers PCBs that vary in size and require different testing (or processing) times. Once a batch is formed, its processing time is the longest processing time among the PCBs in the batch, and its ready time is given by the PCB arriving last to the batch. ESS chambers are expensive and a bottleneck. Consequently, its makespan has to be minimized. ^ A mixed-integer formulation is proposed for the problem under study and compared to a formulation recently published. The proposed formulation is better in terms of the number of decision variables, linear constraints and run time. A procedure to compute the lower bound is proposed. For sparse problems (i.e. when job ready times are dispersed widely), the lower bounds are close to optimum. ^ The problem under study is NP-hard. Consequently, five heuristics, two metaheuristics (i.e. simulated annealing (SA) and greedy randomized adaptive search procedure (GRASP)), and a decomposition approach (i.e. column generation) are proposed—especially to solve problem instances which require prohibitively long run times when a commercial solver is used. Extensive experimental study was conducted to evaluate the different solution approaches based on the solution quality and run time. ^ The decomposition approach improved the lower bounds (or linear relaxation solution) of the mixed-integer formulation. At least one of the proposed heuristic outperforms the Modified Delay heuristic from the literature. For sparse problems, almost all the heuristics report a solution close to optimum. GRASP outperforms SA at a higher computational cost. The proposed approaches are viable to implement as the run time is very short. ^

In vivo tissue diagnosis for myocardial infarction using optical spectroscopy with novel spectral interpretation algorithms

In recent decades, the rapid development of optical spectroscopy for tissue diagnosis has been indicative of its high clinical value. The goal of this research is to prove the feasibility of using diffuse reflectance spectroscopy and fluorescence spectroscopy to assess myocardial infarction (MI) in vivo. The proposed optical technique was designed to be an intra-operative guidance tool that can provide useful information about the condition of an infarct for surgeons and researchers. ^ In order to gain insight into the pathophysiological characteristics of an infarct, two novel spectral analysis algorithms were developed to interpret diffuse reflectance spectra. The algorithms were developed based on the unique absorption properties of hemoglobin for the purpose of retrieving regional hemoglobin oxygenation saturation and concentration data in tissue from diffuse reflectance spectra. The algorithms were evaluated and validated using simulated data and actual experimental data. ^ Finally, the hypothesis of the study was validated using a rabbit model of MI. The mechanism by which the MI was induced was the ligation of a major coronary artery of the left ventricle. Three to four weeks after the MI was induced, the extent of myocardial tissue injury and the evolution of the wound healing process were investigated using the proposed spectroscopic methodology as well as histology. The correlations between spectral alterations and histopathological features of the MI were analyzed statistically. ^ The results of this PhD study demonstrate the applicability of the proposed optical methodology for assessing myocardial tissue damage induced by MI in vivo. The results of the spectral analysis suggest that connective tissue proliferation induced by MI significantly alter the characteristics of diffuse reflectance and fluorescence spectra. The magnitudes of the alterations could be quantitatively related to the severity and extensiveness of connective tissue proliferation.^

On Provable Algorithms for Determination of Continuous Protein Interdomain Motions from Residual Dipolar Couplings

Dynamics of biomolecules over various spatial and time scales are essential for biological functions such as molecular recognition, catalysis and signaling. However, reconstruction of biomolecular dynamics from experimental observables requires the determination of a conformational probability distribution. Unfortunately, these distributions cannot be fully constrained by the limited information from experiments, making the problem an ill-posed one in the terminology of Hadamard. The ill-posed nature of the problem comes from the fact that it has no unique solution. Multiple or even an infinite number of solutions may exist. To avoid the ill-posed nature, the problem needs to be regularized by making assumptions, which inevitably introduce biases into the result.

Here, I present two continuous probability density function approaches to solve an important inverse problem called the RDC trigonometric moment problem. By focusing on interdomain orientations we reduced the problem to determination of a distribution on the 3D rotational space from residual dipolar couplings (RDCs). We derived an analytical equation that relates alignment tensors of adjacent domains, which serves as the foundation of the two methods. In the first approach, the ill-posed nature of the problem was avoided by introducing a continuous distribution model, which enjoys a smoothness assumption. To find the optimal solution for the distribution, we also designed an efficient branch-and-bound algorithm that exploits the mathematical structure of the analytical solutions. The algorithm is guaranteed to find the distribution that best satisfies the analytical relationship. We observed good performance of the method when tested under various levels of experimental noise and when applied to two protein systems. The second approach avoids the use of any model by employing maximum entropy principles. This 'model-free' approach delivers the least biased result which presents our state of knowledge. In this approach, the solution is an exponential function of Lagrange multipliers. To determine the multipliers, a convex objective function is constructed. Consequently, the maximum entropy solution can be found easily by gradient descent methods. Both algorithms can be applied to biomolecular RDC data in general, including data from RNA and DNA molecules.

The DCA:SOMe comparison: a comparative study between two biologically-inspired algorithms

The dendritic cell algorithm (DCA) is an immune-inspired algorithm, developed for the purpose of anomaly detection. The algorithm performs multi-sensor data fusion and correlation which results in a ‘context aware’ detection system. Previous applications of the DCA have included the detection of potentially malicious port scanning activity, where it has produced high rates of true positives and low rates of false positives. In this work we aim to compare the performance of the DCA and of a self-organizing map (SOM) when applied to the detection of SYN port scans, through experimental analysis. A SOM is an ideal candidate for comparison as it shares similarities with the DCA in terms of the data fusion method employed. It is shown that the results of the two systems are comparable, and both produce false positives for the same processes. This shows that the DCA can produce anomaly detection results to the same standard as an established technique.

Dynamical modeling of biogas production supported by an experimental anaerobic digestion process

This paper presents the development of a combined experimental and numerical approach to study the anaerobic digestion of both the wastes produced in a biorefinery using yeast for biodiesel production and the wastes generated in the preceding microbial biomass production. The experimental results show that it is possible to valorise through anaerobic digestion all the tested residues. In the implementation of the numerical model for anaerobic digestion, a procedure for the identification of its parameters needs to be developed. A hybrid search Genetic Algorithm was used, followed by a direct search method. In order to test the procedure for estimation of parameters, first noise-free data was considered and a critical analysis of the results obtain so far was undertaken. As a demonstration of its application, the procedure was applied to experimental data.

On The Use of Genetic Algorithms for Parameter Identification in Anaerobic Digestion Modelling

Anaerobic digestion (AD) of wastewater is a very interesting option for waste valorization, energy production and environment protection. It is a complex, naturally occurring process that can take place inside bioreactors. The capability of predicting the operation of such bioreactors is important to optimize the design and the operation conditions of the reactors, which, in part, justifies the numerous AD models presently available. The existing AD models are not universal, have to be inferred from prior knowledge and rely on existing experimental data. Among the tasks involved in the process of developing a dynamical model for AD, the estimation of parameters is one of the most challenging. This paper presents the identifiability analysis of a nonlinear dynamical model for a batch reactor. Particular attention is given to the structural identifiability of the model, which considers the uniqueness of the estimated parameters. To perform this analysis, the GenSSI toolbox was used. The estimation of the model parameters is achieved with genetic algorithms (GA) which have already been used in the context of AD modelling, although not commonly. The paper discusses its advantages and disadvantages.