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  • Optimization
  • Springer  (66)
  • Blackwell Publishing Ltd
  • 1995-1999  (42)
  • 1980-1984  (23)
  • 1965-1969  (1)
  • 1925-1929
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  • 1
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    Springer
    Mathematical programming 23 (1982), S. 326-340 
    ISSN: 1436-4646
    Keywords: Optimization ; Quasi-Newton ; Conjugate Gradient
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mathematics
    Notes: Abstract In this paper we study conjugate gradient algorithms for large optimization problems. These methods accelerate (or precondition) the conjugate gradient method by means of quasi-Newton matrices, and are designed to utilize a variable amount of storage, depending on how much information is retained in the quasi-Newton matrices. We are concerned with the behaviour of such methods on the underlying quadratic model, and in particular, with finite termination properties.
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  • 2
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    OR spectrum 17 (1995), S. 205-210 
    ISSN: 1436-6304
    Keywords: Optimization ; local search ; heuristic ; threshold accepting ; quadratic assignment problem ; Optimierung ; lokale Suchverfahren ; Heuristik ; Threshold Accepting ; Quadratisches Zuordnungsproblem
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics , Economics
    Description / Table of Contents: Zusammenfassung Im vorliegenden Beitrag wird eine Modifizierung der Threshold Accepting Heuristik von Dueck und Scheuer vorgeschlagen. Anstelle diskreter Schwellenwerte wird eine Schwellenwertfunktion verwendet, die vom Abkühlungsplan beim Simulated Annealing inspiriert ist. Desweiteren ist die Iterationszahl auf jeder Ebene des Verfahrens nunmehr eine Funktion des aktuellen sowie des Ausgangsschwellenwertes. Anhand dieses Vorgehensschemas untersuchen wir den Trade-off von Lösungsqualität und Konvergenzgeschwindigkeit bei verschiedenen Standardbeispielen des bekannten Quadratischen Zuordnungsproblems. Auch die Qualität und Zuverlässigkeit einer Multistart-Version kurzer TA-Läufe wird mit den Ergebnissen ausführlicher Läufe bei gleichen CPU-Zeiten verglichen, um Rückschlüsse auf die sinnvollere Optimierungsstrategie zu erhalten. In der Literatur verwenden unterschiedliche Autoren häufig sehr verschiedene Anzahlen zufälliger Startlösungen in ihren numerischen Experimenten. Wir untersuchen daher auch, wie sich eine Variation dieser Anzahl auf die TA-Ergebnisse auswirkt.
    Notes: Abstract In this paper we propose a modification of the threshold accepting heuristic by Dueck and Scheuer. Instead of using discrete threshold values a threshold function similar to the cooling schedule of simulated annealing is used. Furthermore, the number of iterations during each step of the heuristic is a function of the current and the initial threshold value. Using this scheme, we investigate the trade-off between solution quality and convergence speed on different instances of the well known quadratic assignment problem. In a second set of experiments the results of a multistart-version of TA are compared with the results of unique long runs at identical CPU-requirements to identify the better optimization strategy. Since, generally, in the literature the number of starting solutions for QAP-heuristics appears to be chosen on a rather arbitrary basis, we also highlight how varying this number influences the TA-results.
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  • 3
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    Research in engineering design 9 (1997), S. 20-34 
    ISSN: 1435-6066
    Keywords: Artificial intelligence ; Design ; Operations Research ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Technology
    Notes: Abstract Research in artificial intelligence and optimization (OR) has had significant impact on the formulation and solution of computational methods in engineering design. This paper presents a conceptual framework for understanding a more powerful technology that is evolving from a combination of these approaches. The paper first proposes generalized representations of engineering design models that involve quantitative and qualitative aspects. Second, it presents a general classification of AI and OR models in terms of model attributes, in order to establish mappings with generic solution techniques. Third, the requirements of solution methods are discussed, as well as several schemes for the integration of AI and optimization to identify future research directions. Several specific approaches are included to illustrate various ways in which AI and optimization can be combined for tackling computational design models.
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  • 4
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    Mathematical programming 19 (1980), S. 61-77 
    ISSN: 1436-4646
    Keywords: Optimization ; Nonlinear Programming ; Unconstrained Optimization ; Nondifferentiable Optimization ; Min—Max Problems
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mathematics
    Notes: Abstract In this paper, we suggest approximations for smoothing out the kinks caused by the presence of “max” or “min” operators in many non-smooth optimization problems. We concentrate on the continuous-discrete min—max optimization problem. The new approximations replace the original problem in some neighborhoods of the kink points. These neighborhoods can be made arbitrarily small, thus leaving the original objective function unchanged at almost every point ofR n . Furthermore, the maximal possible difference between the optimal values of the approximate problem and the original one, is determined a priori by fixing the value of a single parameter. The approximations introduced preserve properties such as convexity and continuous differentiability provided that each function composing the original problem has the same properties. This enables the use of efficient gradient techniques in the solution process. Some numerical examples are presented.
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  • 5
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    Mathematical programming 20 (1981), S. 49-62 
    ISSN: 1436-4646
    Keywords: Algorithms ; Optimization ; Minimax ; Quasi-Newton ; Superlinear Convergence
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mathematics
    Notes: Abstract We present an algorithm for minimax optimization that combines LP methods and quasi-Newton methods. The quasi-Newton algorithm is used only if an irregular solution is detected, in which case second-order derivative information is needed in order to obtain a fast final rate of convergence. We prove that the algorithm can converge only to a stationary point and that normally the final rate of convergence will be either quadratic or superlinear. The performance is illustrated through some numerical examples.
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  • 6
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    Research in engineering design 10 (1998), S. 30-61 
    ISSN: 1435-6066
    Keywords: Design ; Formulation ; Optimization ; Reformulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Technology
    Notes: Abstract Automatic design optimization is highly sensitive to problem formulation. The choice of objective function, constraints and design parameters can dramatically impact on the computational cost of optimization and the quality of the resulting design. The best formulation varies from one application to another. A design engineer will usually not know the best formulation in advance. To address this problem, we have developed a system that supports interactive formulation, testing and reformulation of design optimization strategies. Our system includes an executable, data-flow language for representing optimization strategies. The language allows an engineer to define multiple stages of optimization, each using different approximations of the objective and constraints or different abstractions of the design space. We have also developed a set of transformations that reformulate strategies represented in our language. The transformations can approximate objective and constraint functions, abstract or reparameterize search spaces, or divide an optimization process into multiple stages. The system is applicable in principle to any design problem that can be expressed in terms of constrained optimization; however, we expect the system to be most useful when the design artifact is governed by algebraic and ordinary differential equations. We have tested the system on problems of racing yacht design and jet engine nozzle design. We report experimental results demonstrating that our reformulation techniques can significantly improve the performance of automatic design optimization. Our research demonstrates the viability of a reformulation methodology that combines symbolic program transformation with numerical experimentation. It is an important first step in a research program aimed at automating the entire strategy formulation process.
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  • 7
    ISSN: 1572-8145
    Keywords: Optimization ; multi-objectives ; manufacturing ; data models
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract We present a decision-making assistant tool for an integrated product and process design environment for manufacturing applications. Specifically, we target microwave modules that use electro-mechanical components and require optimal solutions to reduce cost, improve quality, and gain leverage in time to market the product. This tool will assist the product and process designer to improve their productivity and enable them to cooperate and coordinate their designs through a common design interface. We consider a multiobjective optimization model that determines components and processes for a given conceptual design for microwave modules. This model outputs a set of solutions that the Pareto optimal concerning cost, quality, and other metrics. In addition, we identify system integration issues for manufacturing applications, and propose an architecture that will serve as a building block to our continuing research in virtual manufacturing applications.
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  • 8
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    BIT 7 (1967), S. 216-225 
    ISSN: 1572-9125
    Keywords: Optimization ; error ; control ; simplex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract The present paper describes a simple method to find an indicator of the error in solutions found by a procedure using the simplex-technique, and also describes a method for improving these solutions to any desired accuracy provided certain conditions are met.
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  • 9
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    Applied mathematics & optimization 32 (1995), S. 213-234 
    ISSN: 1432-0606
    Keywords: Convex analysis ; Subdifferentials ; Chain rules ; Optimization ; Primary 4902 ; Secondary 49J52
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract Chain and addition rules of subdifferential calculus are revisited in the paper and new proofs, providing local necessary and sufficient conditions for their validity, are presented. A new product rule pertaining to the composition of a convex functional and a Young function is also established and applied to obtain a proof of Kuhn-Tucker conditions in convex optimization under minimal assumptions on the data. Applications to plasticity theory are briefly outlined in the concluding remarks.
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  • 10
    ISSN: 1432-0975
    Keywords: Key words Cost-effectiveness ; Fuzzy logic ; Optimization ; Reef management.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Geosciences
    Notes: Abstract  For effective mitigation of human impacts, quantitative models are required that facilitate a comprehensive analysis of the effects of human activity on reefs. Fuzzy logic procedures generate a complex dose-response surface that models the relationships among coral abundance and various inputs (e.g., physical damage, sedimentation, nutrient influx), within the context of the abiotic marine environment. This is linked to a nonlinear economic structure incorporating technical interventions (e.g., pollution treatment) and policy interventions (e.g., taxation) in eight economic sectors. Optimization provides insights into the most cost-effective means for protecting coral reefs under different reef quality targets. The research demonstrates that: (1) it is feasible to use fuzzy logic to model complex interactions in coral reef ecosystems; and, (2) conventional economic procedures for modeling cost-effectiveness can result in sub-optimal policy choices when applied to complex systems such as coral reefs. In Montego Bay, Jamaica, up to a 20% increase in coral abundance may be achievable through using appropriate policy measures having a present value cost of US$153 million over 25 years; a 10% increase is achievable at a cost of US$12 million.
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  • 11
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    The international journal of advanced manufacturing technology 13 (1997), S. 77-85 
    ISSN: 1433-3015
    Keywords: Backlash ; Contouring accuracy ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract The paper describes a technique for the identification of and compensation for backlash on the contouring accuracy of computer numerically controlled (CNC) machining centres. A circular test that has been developed for rapidly checking the contouring accuracy of CNC machine tools is used to measure the contouring error due to backlash. Backlash error on the contouring profile is found as the direction of motion is reversed. A compensation strategy based on a simulated annealing (SA) optimisation algorithm is then developed to reduce the backlash error. Computational simulations and experimental tests have shown that the contouring error due to backlash can be greatly reduced by using this new approach.
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  • 12
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    Mathematical programming 21 (1981), S. 172-181 
    ISSN: 1436-4646
    Keywords: Optimization ; Sparsity ; Matrix Updating
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mathematics
    Notes: Abstract This paper is concerned with two questions relating to quasi-Newton updates for unconstrained optimization that exploit any sparsity present in the second derivative matrix of the objective function. First, a family of such updates is derived, that reduces to any a priori known dense update formula when no sparsity is imposed. This family uses the Frobenius projection of the desired update on the subspace of matrices that satisfy all the needed conditions. In the second part, we prove that, under mild assumptions, a positive definite sparse quasi-Newton update always exists. The proof of this result includes the explicit determination of such an update.
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  • 13
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    Mathematical programming 21 (1981), S. 331-347 
    ISSN: 1436-4646
    Keywords: Optimization ; Nonlinear Programming ; Unconstrained Optimization ; Discrete Optimal Control ; Differential Dynamic Programming
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mathematics
    Notes: Abstract Dynamic programming techniques have proven to be more successful than alternative nonlinear programming algorithms for solving many discrete-time optimal control problems. The reason for this is that, because of the stagewise decomposition which characterizes dynamic programming, the computational burden grows approximately linearly with the numbern of decision times, whereas the burden for other methods tends to grow faster (e.g.,n 3 for Newton's method). The idea motivating the present study is that the advantages of dynamic programming can be brought to bear on classical nonlinear programming problems if only they can somehow be rephrased as optimal control problems. As shown herein, it is indeed the case that many prominent problems in the nonlinear programming literature can be viewed as optimal control problems, and for these problems, modern dynamic programming methodology is competitive with respect to processing time. The mechanism behind this success is that such methodology achieves quadratic convergence without requiring solution of large systems of linear equations.
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  • 14
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    Mathematical programming 69 (1995), S. 429-441 
    ISSN: 1436-4646
    Keywords: Approximation ; Optimization ; Probabilistically checkable proofs ; Quadratic programming ; Nonlinear programming
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mathematics
    Notes: Abstract We consider the problem of finding the maximum of a multivariate polynomial inside a convex polytope. We show that there is no polynomial time approximation algorithm for this problem, even one with a very poor guarantee, unless P = NP. We show that even when the polynomial is quadratic (i.e. quadratic programming) there is no polynomial time approximation unless NP is contained in quasi-polynomial time. Our results rely on recent advances in the theory of interactive proof systems. They exemplify an interesting interplay of discrete and continuous mathematics—using a combinatorial argument to get a hardness result for a continuous optimization problem.
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  • 15
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    Meccanica 31 (1996), S. 143-161 
    ISSN: 1572-9648
    Keywords: Optimization ; Mathematical programming ; Structural mechanics ; Mechanics of materials
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Description / Table of Contents: Sommario Si passano in rassegna vari problemi di progetto ottimale di strutture e materiali, ponendo in particolare luce gli aspetti di base ed i più attuali procedimenti e strumenti per l'ottimizzazione della topologia e della forma. I procedimenti presentati sono scelti tra quelli che possono essere integrati in un sistema di ottimizzazione che realizzi il processo della progettazione ingegneristica come una procedura di soluzione per successive approssimazioni di un problema di ottimizzazione multicriterio, basato sull'integrazione dell'analisi ad elementi finiti, analisi di sensibilità e ottimizzazione per mezzo della programmazione numerica. Si presentano infine alcuni esempi volti a dare una panoramica delle attuali possibilità dell'ottimizzazione strutturale.
    Notes: Abstract A survey of problems of optimum design of structures and materials is presented with the main emphasis on fundamental aspects and on current methods and capabilities for topology and shape optimization. The methods are selected from conditions of versatility and suitability for integration into an engineering design optimization system which realizes the design process as an iterative solution procedure of a multicriterion optimization problem based on the concept of integration of finite element analysis, sensitivity analysis, and optimization by mathematical programming. A picture of current possibilities and the present status of the field is given through a number of examples.
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  • 16
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    Meccanica 30 (1995), S. 291-304 
    ISSN: 1572-9648
    Keywords: Optimization ; Parameter ; Finite-elements ; Structural mechanics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Description / Table of Contents: Sommario Gli autori hanno già proposto un metodo per studiare problemi strutturali [1] [2] [3], introducendo una nuova metodologia di discretizzazione, basata sull'impiego di elementi finiti di trasferimento, funzioni esplicite di un parametro, indicati come P-TFE. Tali elementi sono in grado di rappresentare, in similitudine alla funzione di trasferimento, il comportamento completo dell'elemento strutturale in esame, soggetto ad azioni dinamiche, aerodinamiche e termiche; sono parimenti in grado di produrre, in similitudine al metodo degli elementi finiti, un modello matematico discreto di un continuo. Scopo del presente lavoro è di applicare detta metodologia a problemi di ottimizzazione, in particolare alla ricerca del minimo peso per una trave che mantenga inalterate le sue caratteristiche di carico critico o le frequenze naturali di vibrazione. Vengono quindi presentati alcuni risultati numerici dei casi esaminati e confrontati con quelli ottenuti da altri autori con l'impiego di altre metodologie.
    Notes: Abstract A mathematical method to solve structural problems, using parameter-transfer finite elements (P-TFE) was recently proposed by the authors [1] [2] [3]. The proposed transfer finite element approach is able to create a mathematical model of a structure, taking into account directly the whole behaviour of the structure under dynamic, aerodynamic, and thermal actions, and not by assembling, in a separate fashion, the stiffness and the mass matrix on one side and the external load vector as performed by the classical finite element procedure. The purpose of this paper is to apply the above methodology to optimization problems, in particular to obtain the minimum structural weight for a beam, under primary constraints on buckling load or natural frequencies. The use of P-TFE in the field of structural optimization overcomes most difficulties of the usual techniques of solution and the element is particularly useful in the evaluation of the sensitivity matrix. The formulation of the optimization problem based on P-TFE is presented and some applications are studied. The numerical results obtained are compared with other existing methodologies and briefly discussed.
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  • 17
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    Meccanica 30 (1995), S. 707-717 
    ISSN: 1572-9648
    Keywords: Rotating discs ; Genetic algorithms ; Optimization ; Mechanics of machines
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Description / Table of Contents: Sommario Il problema di ricavare il profilo ottimale per un disco rotante ha ricevuto in passato considerevole attenzione e soluzioni analitiche sono conosciute da circa un secolo. Scopo del presente lavoro è quello di illustrare un tentativo di soluzione basato sugli algoritmi genetici. Per prima cosa è affrontato il problema della definizione del disco di uniforme resistenza, ottenendo un profilo che coincide con la ben nota soluzione descritta in letteratura. Viene poi affrontata l'ottimizzazione di dischi forati, ottenendo profili che portano a forti concentrazioni di tensione, dovute alle ipotesi semplificative usate per il calcolo dello stato di tensione, generalmente note come teoria dei dischi. Per superare questo problema, che limita peraltro l'utilità delle soluzioni classiche, sono state introdotte formulazioni delle funzioni obiettive che scoraggiano profili che portano a forti concentrazioni di tensione. Si mostra cosi come sia possibile ottenere profili che, analizzati con procedure di calcolo tridimensionale, portano a distribuzioni di tensione molto favorevoli, anche operando con procedure di ottimizzazione basate essenzialmente sulla teoria dei dischi. Un volano a disco con mozzo e corona ottenuto mediante l'approccio genetico mostra i risultati che possono essere ottenuti attraverso questa tecnica di ottimizzazione.
    Notes: Abstract The problem of finding an optimum shape for rotating discs is a classical one and has received considerable attention; in the present paper an attempt to use genetic algorithms is described. The problem of finding the constant stress profile by using genetic algorithms is tackled, firstly using the well known results of conventional methods. The problem of optimizing the shape of pierced discs is then attempted with results which are affected by strong stress concentrations, owing to simplifying assumptions in the stress analysis implicit in the so-called disc theory. This drawback is exactly the same which limits the usefulness of conventional solutions. In order to overcome this problem, particular formulations of the fitness function aimed to discourage shapes leading to strong stress concentrations are introduced, showing that profiles which lead to very favourable stress patterns when analysed using tri-dimensional methods can be obtained even with an optimization procedure essentially based on the disc theory. A profile of a disc flywheel with the rim and hub obtained using the genetic approach shows the results which can be obtained using this optimization technique.
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  • 18
    ISSN: 1432-1939
    Keywords: Nitrogen allocation ; Optimization ; Photosynthesis ; Canopy structure ; Photosynthetic pathway
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract An analytical model was used to describe the optimal nitrogen distribution. From this model, it was hypothesized that the non-uniformity of the nitrogen distribution increases with the canopy extinction rate for light and the total amount of free nitrogen in the canopy, and that it is independent of the slope of the relation between light saturated photosynthesis (Pm) and leaf nitrogen content (nL). These hypotheses were tested experimentally for plants with inherently different architectures and different photosynthetic modes. A garden experiment was carried out with a C3 monocot [rice, Oryza sativa (L.)], a C3 dicot [soybean, Glycine max (L.) Merr] a C4 monocot [sorghum, Sorghum bicolor (L.) Moensch] and a C4 dicot [amarantus, Amaranthus cruentus (L.)]. Leaf photosynthetic characteristics as well as light and nitrogen distribution in the canopies of dense stands of these species were measured. The dicot stands were found to have higher extinction coefficients for light than the monocot stands. Dicots also had more non-uniform N distribution patterns. The main difference between the C3 and C4 species was that the C4 species were found to have a greater slope value of the leaf-level Pm—nL relation. Patterns of N distribution were similar in stands of the C3 and C4 species. In general, these experimental results were in accordance with the model predictions, in that the pattern of nitrogen allocation in the canopy is mainly determined by the extinction coefficient for light and the total amount of free nitrogen.
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    Environmental management 20 (1996), S. 385-396 
    ISSN: 1432-1009
    Keywords: Cumulative impact ; Estuarine water quality ; Dissolved oxygen ; Fecal coliform ; Marina development ; Optimization ; Water-quality legislation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract The purpose of this work is to present a modeling approach for assessing and managing the cumulative impact of marinas on estuarine systems. In doing so, both a water-quality model and a planning and management model are developed. The water-quality model predicts biochemical oxygen demand (BOD) and fecal coliform (FC) loadings from marina sources in a hypothetical North Carolina estuary. By running the water-quality model repeatedly with varied loading input, impact coefficients are determined. These impact coefficients are used in the planning and management model, the output of which gives the sizes and locations of marinas in the estuarine system such that dissolved oxygen (DO) and FC water-quality standards are maintained. Five different estuarine development scenarios are considered. Each scenario is evaluated with respect to both maximum and uniform land development constraints. In addition, two alternative fecal coliform standards are used with each of the development options.
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    Soft computing 1 (1997), S. 155-161 
    ISSN: 1433-7479
    Keywords: Key words Genetic Algorithm ; Age Structure ; Optimization ; Knapsack Problem
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract  This paper deals with genetic algorithms with age structure. Evolutionary optimization methods have been successfully applied to complex optimization problems, but the evolutionary optimization methods have a problem of bias in candidate solutions due to genetic drift in search. To solve this problem, we propose the introduction of age structure into genetic algorithms as a simple extension. In nature, an individual is removed from a population when the individual reaches lethal age. Therefore, genetic algorithms with age structure (ASGA) can maintain the genetic diversity of a population by removing aged individuals from the population. First, we conduct simple simulations of two subpopulations considering the age structure. Next, we apply the ASGA to a kanapsack problem. Finally, we discuss the optimal parameters for the age structure of the ASGA. These simulation results indicate that the ASGA can control selection pressure by aging process and relatively maintain the genetic diversity of a population.
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    Journal of computer aided molecular design 9 (1995), S. 55-64 
    ISSN: 1573-4951
    Keywords: Torsional driver ; Rotatable bonds ; Optimization ; Conformational analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A method has been developed that allows one to drive a molecule to conformations of lowest energy given the starting conformation, the identity of the rotatable bonds and the step size. This method has proved useful in our hands in the drug design arena where it is frequently more important to get ‘low-energy’ conformers of a molecule that match some other (e.g. pharmacophoric or enzyme pocket) requirements than to exhaustively enumerate all possible low-energy conformations for each of the molecules to be studied. The method has been shown to work in the test cases studied to date. Furthermore, so far it has been shown to be sufficiently fast to be used for molecules containing up to 70 rotatable bonds.
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    Journal of mathematical biology 12 (1981), S. 343-354 
    ISSN: 1432-1416
    Keywords: Ecology ; Periodic differential equations ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Mathematics
    Notes: Summary The theory developed here applies to populations whose size x obeys a differential equation, $$\dot x = r(t)xF(x,t)$$ in which r and F are both periodic in t with period p. It is assumed that the function r, which measures a population's intrinsic rate of growth or intrinsic rate of adjustment to environmental change, is measurable and bounded with a positive lower bound. It is further assumed that the function F, which is determined by the density-dependent environmental influences on growth, is such that there is a closed interval J, with a positive lower bound, in which there lies, for each t, a number K(t) for which $$F(K(t),t) = 0$$ and, as functions on J × ℝ, F is continuous, while ∂F/∂x is continuous, negative, and bounded. Because x(t) = 0, 〉 0, or 〈 0 in accord with whether K(t) = x(t), K(t) 〉 x(t), or K(t) 〈 x(t), the number K(t) is called the “carrying capacity of the environment at time t”. The assumptions about F imply that the number K(t) is unique for each t, depends continuously and periodically on t with period P, and hence attains its extrema, K min and K max. It is, moreover, easily shown that the differential equation for x has precisely one solution x * which has its values in J and is bounded for all t in ℝ; this solution is of period p, is asymptotically stable with all of J in its domain of attraction, and is such that its minimum and maximum values, x min * and x max * , obey $$K_{min} \leqslant x_{min}^* \leqslant x_{max}^* \leqslant K_{max}^* .$$ The following question is discussed: If the function F is given, and the function r can be chosen, which choices of r come close to maximizing, x min * ? The results obtained yield a procedure for constructing, for each F and each ɛ 〉 0, a function r such that x min * 〉 K max − ɛ.
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    Journal of mathematical biology 34 (1996), S. 533-555 
    ISSN: 1432-1416
    Keywords: Key words: Frequency dependent selection ; ESS ; Nash equilibrium ; Game dynamics ; Mendelian population ; Multilocus model ; External stability ; Phenotypic stability ; Optimization
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    Topics: Biology , Mathematics
    Notes: Abstract.  Game theoretical concepts in evolutionary biology have been criticized by populations geneticists, because they neglect such crucial aspects as the mating system or the mode of inheritance. In fact, the dynamics of natural selection does not necessarily lead to a fitness maximum or an ESS if genetic constraints are taken into account. Yet, it may be premature to conclude that game theoretical concepts do not have a dynamical justification. The new paradigm of long-term evolution postulates that genetic constraints, which may be dominant in a short-term perspective, will in the long run disappear in the face of the ongoing influx of mutations. Two basic results (see Hammerstein; this issue) seem to reconcile the dynamical approach of long-term population genetics with the static approach of evolutionary game theory: (1) only populations at local fitness optima (Nash strategies) can be long-term stable; and (2) in monomorphic populations, evolutionary stability is necessary and sufficient to ensure long-term dynamic stability. The present paper has a double purpose. On the one hand, it is demonstrated by fairly general arguments that the scope of the results mentioned above extends to non-linear frequency dependent selection, to multiple loci, and to quite general mating systems. On the other hand, some limitations of the theory of long-term evolution will also be stressed: (1) there is little hope for a game theoretical characterization of stability in polymorphic populations; (2) many interesting systems do not admit long-term stable equilibria; and (3) even if a long-term stable equilibrium exists, it is not at all clear whether and how it is attainable by a series of gene substitution events.
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    Journal of mathematical biology 34 (1996), S. 533-555 
    ISSN: 1432-1416
    Keywords: Frequency dependent selection ; ESS ; Nash equilibrium ; Game dynamics ; Mendelian population ; Multilocus model ; External stability ; Phenotypic stability ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Mathematics
    Notes: Abstract Game theoretical concepts in evolutionary biology have been criticized by populations geneticists, because they neglect such crucial aspects as the mating system or the mode of inheritance. In fact, the dynamics of natural selection does not necessarily lead to a fitness maximum or an ESS if genetic constraints are taken into account. Yet, it may be premature to conclude that game theoretical concepts do not have a dynamical justification. The new paradigm of long-term evolution postulates that genetic constraints, which may be dominant in a short-term perspective, will in the long run disappera in the face of the ongoing influx of mutations. Two basic results (see Hammerstein; this issue) seem to reconcile the dynamical approach of long-term population genetics with the static approach of evolutionary game theory: (1) only populations at local fitness optima (Nash strategies) can be long-term stable; and (2) in monomorphic populations, evolutionary stability is necessary and sufficient to ensure long-term dynamic stability. The present paper has a double purpose. On the one hand, it is demonstrated by fairly general arguments that the scope of the results mentioned above extends to non-linear frequency dependent selection, to multiple loci, and to quite general mating systems. On the other hand, some limitations of the theory of long-term evolution will also be stressed: (1) there is little hope for a game theoretical characterization of stability in polymorphic populations; (2) many interesting systems do not admit long-term stable equilibria; and (3) even if a long-term stable equilibrium exists, it is not at all clear whether and how it is attainable by a series of gene substition events.
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    ISSN: 1612-1112
    Keywords: Optimization ; Dead volume ; LC, Reversed phase ; Ternary solvents
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    Topics: Chemistry and Pharmacology
    Notes: Summary Described in this paper is a simple method for optimization of separations in reversed-phase liquid chromatography using ternary solvents. The graphical procedure is based on the linearity of the plots of log k′ against solvent composition. This relationship was found to depend critically both on the relative composition of the binary solvents used to prepare the ternary mixtures and the method chosen for dead volume determination.
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    Journal of scientific computing 12 (1997), S. 233-251 
    ISSN: 1573-7691
    Keywords: Optimization ; multilevel method ; unstructured meshes ; agglomeration
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    Topics: Computer Science
    Notes: Abstract This paper describes a new approach of the Multilevel optimization method (MLO) studied in Refs. 4 and 11. The previous approach of the multilevel method was a multiplicative or serial method since each level is addressed sequentially; it presents, as MG methods, a mesh-independent convergence rate. It is more costly than MG methods, but easier to implement. In order to smooth all the frequency components of the error, the V-cycle strategy is used and it results in several cost functional evaluations per cycle. The proposed new strategy is based on an additive approach. A new preconditioner is deduced from this multilevel method, which provides a better efficiency than the previous method since all frequencies are addressed in only one optimization iteration. An abstract analysis seems to indicate a mesh independent convergence rate. All application to unstructured meshes is derived by combining with a volume agglomeration approach and illustrates the behavior predicted by the theory.
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    Annals of biomedical engineering 23 (1995), S. 691-696 
    ISSN: 1573-9686
    Keywords: Ankle prosthesis ; Optimization ; Normal walking
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    Topics: Medicine , Technology
    Notes: Abstract The mechanical parameters of a model of an energy storage and return ankle prosthesis are estimated for normal level walking by means of an optimization procedure. The walking cycle is divided into six fields, such that the power does not change sign within each field; the transition between successive fields occurs at zero power. The optimal spring stiffness as a function of time, is found by optimizing a quadratic cost function to minimize the difference between the estimated ankle moments and the moments in normal walking. The optimization is subjected to four continuous constraints within each field and to two continuity constraints for the transitions between successive fields. The time-varying spring stiffness and the implications of additional external energy are discussed and are presented as recommendations for the designer.
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    Geotechnical and geological engineering 1 (1983), S. 331-342 
    ISSN: 1573-1529
    Keywords: Optimization ; geostatistics ; mining ; exploration
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    Topics: Geosciences
    Notes: Summary In this paper mathematical programming models and special solution algorithms are presented for the optimal allocation of data points for regionalized variables. Two models are discussed; the first one minimizes the estimation variance subject to a given number of additional measurement points or additional measurement cost. The second model minimizes the number of additional points or additional cost subject to upper bounds given to the estimation variances. The models are based on the theory of kriging and the properties of the estimation variances, which lead to certain multiobject programming problems. As it can be shown, a special branch and bound algorithm can be used for solving the resulting nonlinear programming problems
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    Real-time systems 10 (1996), S. 293-312 
    ISSN: 1573-1383
    Keywords: Real-time systems ; Time Value Function ; Single machine on-line scheduling ; Optimization ; Decomposition
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science
    Notes: Abstract Some Real-Time systems may need a multivalence description of tasks. A generic way to achieve it consists in characterizing each task by a Time Value Function (TVF), which gives the contribution of the related task at its actual completion time. This approach can be viewed as a complementary paradigm to the bivalent deadline-driven paradigm, especially in the case of overload. In this paper, we investigate the problem of scheduling a set of TVF-based tasks under the criterion of maximizing the sum of tasks' contributions. To deal with this NP-hard problem, we use a decomposition approach. The latter consists in partitionning the initial task set into several subsets for which we can establish a scheduling order (on the subset level). We propose an algorithm which yields sub-optimal scheduling and finds out the optimal decomposition. This O(n 3 ) on-line scheduling algorithm yields sequences which are equal or statistically very close to the optimum, as suggested by our simulation study for various scenarii.
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    Engineering with computers 11 (1995), S. 114-121 
    ISSN: 1435-5663
    Keywords: Design parameters ; Design process ; Freeform surfaces ; Finite-element method ; Geometric modelling ; Geometric modelling-structure analysis coupling ; NURBS ; Optimization ; Patch blending ; Sensitivity analysis ; Surface-mesh coupling ; Technological criterion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Technology
    Notes: Abstract Optimization of three-dimensional parts is viewed here as optimization of the real design parameters found in geometric modellers, thus ensuring a part is usable in any further CAD treatment. Use of such a technique within the industrial design process is discussed. The B-Rep modelling technique forms the basis for the part geometry parameters. Design parameters are chosen or built up from these. A bi-directional link between surface description and location of nodes is described and provides good compatibility between the boundary geometry and the mesh throughout the optimization loops. Thus, objective and constraint functions both come from structure analysis and geometry implications. The necessary gradient computation of a mechanical criterion with respect to node location is processed by a method using an adjoin equation and a material derivative approach. An existing industrial mechanical solver can then be used, without any change being necessary: each development is performed using CAD software.
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    Engineering with computers 14 (1998), S. 139-145 
    ISSN: 1435-5663
    Keywords: Design ; Optimality criteria ; Optimization ; Reinforced concrete ; Shear wall
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Technology
    Notes: Abstract This paper presents a computer-based method for the optimal design of three-dimensional Reinforced Concrete (RC) structures having beams subjected to shear force and bending moment, columns subjected to biaxial moments, biaxial shears and axial loads, and shear walls subjected to pure shear. Regarding the beams and columns, the design variables are the width, depth and area of longitudinal reinforcement of member sections. The design variables for the shear walls are the thickness of the wall, the area of vertical reinforcement, horizontal distance between the vertical stirrups, the area of horizontal reinforcement, vertical space between the horizontal stirrups, and the area of vertical flexural reinforcement. The Optimality Criteria (OC) method is applied to minimize the cost of the concrete, steel and formwork for the structure. ACI code [1] provisions concerning the strength and ductility of beams, columns and shear walls are taken as constraints. The constraints also impose upper and lower bounds on the dimensions of beams and columns, and on shear wall thickness, reinforcement area and the maximum and minimum vertical and horizontal spaces between the stirrups of the shear walls. Sensitivity analysis is conducted for both internal forces and the capacities of the sections of the beams, columns and shear walls. The features of the design method are illustrated by a solved example.
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    Engineering with computers 11 (1995), S. 15-26 
    ISSN: 1435-5663
    Keywords: Modelling ; Model verification and validation ; Measurements ; Inverse problems ; Optimization ; Programming ; Parameter estimation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Technology
    Notes: Abstract An overview of system dynamics is given. It includes modelling, comparison with and correction of the mathematical model with the use of measurements, the treatment of uncertainties in modelling and testing, and problems arising in experimental analysis. This overview examines structural analysis from the point of view of system engineering in order to state the latest results, to mention the available modern tools, and to present some future developments. Additionally, the connections and interactions with various disciplines are exhibited in order to counteract narrow specialization and to allow the reader a glance into other fields.
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    Environmental biology of fishes 44 (1995), S. 11-20 
    ISSN: 1573-5133
    Keywords: Morphology ; Ecology ; Form ; Biological role ; Performance ; Ontogeny ; Optimization ; Phylogeny ; Constraints ; Adaptation ; Fundamental niche ; Realized niche
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Synopsis The field of ecomorphology has a long history with early roots in Europe. In this half of the century the application of ecomorphology to the biology of fishes has developed in the former Soviet Union, Poland and Czechoslovakia, The Netherlands, and in North America. While the specific approaches vary among countries, many North American studies begin by comparing morphological variation with variation in ecological characteristics at the intra or interspecific levels. These initial correlative studies form the ground work for hypotheses that explore the mechanistic underpinnings of the observed ecomorphological associations. Supporting these mechanistic hypotheses are insights from functional studies which demonstrate the limits to potential resource use resulting from a particular morphology; however, the actual resource use is likely to be more limited due to additional constraints provided by internal (e.g., behavior, physiology) and external (e.g., resource abundance, predator distribution) factors. The results from performance studies in the laboratory or field can be used to test specific ecomorphological hypotheses developed from the initial correlational and functional studies. Such studies may, but rarely do, incorporate an ontogenetic analysis of the ecomorphological association to determine their effect on performance. Finally, input from phylogenetic analyses allow an investigator to examine the evolution of specific features and to assess the rates and directionality of character evolution. The structural and ecological diversity of fishes provides a fertile ground to investigate these interactions. The contributions in this volume highlight some of the specific directions for ecomorphological research covering a variety of biological processes in fishes. These include foraging, locomotion, reproduction, respiration, and sensory systems. Running through these papers are new insights into universal ecomorphological issues, i.e., the relationships between form and ecological role and the factors that modify these relationships.
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    Journal of optimization theory and applications 36 (1982), S. 495-519 
    ISSN: 1573-2878
    Keywords: Optimization ; nonlinear programming ; Numerical methods ; computational methods ; augmented Lagrangian functions
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    Topics: Mathematics
    Notes: Abstract In this paper, a new augmented Lagrangian function is introduced for solving nonlinear programming problems with inequality constraints. The relevant feature of the proposed approach is that, under suitable assumptions, it enables one to obtain the solution of the constrained problem by a single unconstrained minimization of a continuously differentiable function, so that standard unconstrained minimization techniques can be employed. Numerical examples are reported.
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    Journal of optimization theory and applications 38 (1982), S. 25-31 
    ISSN: 1573-2878
    Keywords: Optimization ; Kuhn-Tucker theorem ; LegendreK-transform ; equilibrium composition
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    Topics: Mathematics
    Notes: Abstract The most common way of determining the steady states of a system is through the optimization of a concave function on a convex set. This applies only to cases where the objective function depends exclusively onextensive variables. In fields such as econometrics, physics, or chemistry, controllable quantities (and therefore constrained variables) are generally referred to asintensive parameters, and the states are described through a potential function. In the following pages, we examine how these two aspects can be connected.
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    Journal of optimization theory and applications 38 (1982), S. 409-422 
    ISSN: 1573-2878
    Keywords: Optimization ; scalar optimization ; vector optimization ; optimization under vector-valued criteria ; maximum principle ; dynamic programming ; optimization of dynamic systems ; multi-criteria decision problems
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract The optimal control problem with vector-valued criteria is considered. A new approach to the generalization of this problem and a method of constructing the Bellman function are given.
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    Journal of optimization theory and applications 32 (1980), S. 463-478 
    ISSN: 1573-2878
    Keywords: Optimization ; control ; relativity ; stochastic processes ; wave mechanics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract The intention of this paper is to show how the influence of the work of Bellman has initiated a tentative new approach to quantum mechanics
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    Journal of optimization theory and applications 40 (1983), S. 595-623 
    ISSN: 1573-2878
    Keywords: Optimization ; partial differential equations ; elasticity ; control ; design sensitivity
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    Topics: Mathematics
    Notes: Abstract The dependence of the static response and the eigenvalues of a membrane on its shape is characterized. A transformation function is defined to determine the shape of the membrane. Differential operator properties and transformation techniques of integral calculus are employed to show that the static response and the eigenvalues of the system depend in a continuous and differentiable way on the shape of the membrane. Explicit and computable formulas are presented for the derivative (first variation) of the structural response and the eigenvalues with respect to the shape. A rigorous proof is provided, and the shape design sensitivity of a typical integral functional is determined.
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    Journal of optimization theory and applications 43 (1984), S. 383-393 
    ISSN: 1573-2878
    Keywords: Optimization ; variable-metric methods ; rational approximations ; switching algorithm
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    Topics: Mathematics
    Notes: Abstract In this paper, a new variable-metric method based on a rational, rather than a quadratic, model is proposed. A switching algorithm is also introduced which selects either the standard quadratic model or the new rational model, depending on which has the smallest condition number. Several functions are used to test the new method, and it is concluded that it is as efficient as the standard model in general and is superior for problems of high dimensionality. Considerable improvement is also obtained for high-dimensional problems when the switching algorithm is used.
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    Journal of optimization theory and applications 89 (1996), S. 1-15 
    ISSN: 1573-2878
    Keywords: Optimization ; decomposition ; circuit theory ; network flows
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    Topics: Mathematics
    Notes: Abstract The Thevenin theorem, one of the most celebrated results of electric circuit theory, provides a two-parameter characterization of the behavior of an arbitrarily large circuit, as seen from two of its terminals. We interpret the theorem as a sensitivity result in an associated minimum energy/network flow problem, and we abstract its main idea to develop a decomposition method for convex quadratic programming problems with linear equality constraints, of the type arising in a variety of contexts such as the Newton method, interior point methods, and least squares estimation. Like the Thevenin theorem, our method is particularly useful in problems involving a system consisting of several subssystems, connected to each other with a small number of coupling variables.
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    Journal of optimization theory and applications 92 (1997), S. 1-31 
    ISSN: 1573-2878
    Keywords: Optimization ; conjugate gradient methods ; limited-memory BFGS methods ; projections ; simple bounds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract This paper presents a family of projected descent direction algorithms with inexact line search for solving large-scale minimization problems subject to simple bounds on the decision variables. The global convergence of algorithms in this family is ensured by conditions on the descent directions and line search. Whenever a sequence constructed by an algorithm in this family enters a sufficiently small neighborhood of a local minimizer ○ satisfying standard second-order sufficiency conditions, it gets trapped and converges to this local minimizer. Furthermore, in this case, the active constraint set at ○ is identified in a finite number of iterations. This fact is used to ensure that the rate of convergence to a local minimizer, satisfying standard second-order sufficiency conditions, depends only on the behavior of the algorithm in the unconstrained subspace. As a particular example, we present projected versions of the modified Polak–Ribière conjugate gradient method and the limited-memory BFGS quasi-Newton method that retain the convergence properties associated with those algorithms applied to unconstrained problems.
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    Mathematical methods of operations research 46 (1997), S. 229-239 
    ISSN: 1432-5217
    Keywords: Optimization ; Measurement Theory ; Greedy Algorithms
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    Topics: Mathematics , Economics
    Notes: Abstract Mathematical formulation of an optimization problem often depends on data which can be measured in more than one acceptable way. If the conclusion of optimality depends on the choice of measure, then we should question whether it is meaningful to ask for an optimal solution. If a meaningful optimal solution exists and the objective function depends on data measured on an ordinal scale of measurement, then the greedy algorithm will give such a solution for a wide range of objective functions.
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    ISSN: 1612-1112
    Keywords: Column liquid chromatography ; Column switching ; Step-gradient elution ; Optimization ; Trace analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A computer spreadsheet application has been developed for the optimization of step-gradient elution conditions as applied in coupled-column RPLC for online clean-up and separation in the analysis of pesticide residues. The procedure is based on the experimentally determined retention behaviour of the analytes as a function of mobile phase composition. Retention and peak volumes of the analytes eluting under isocratic and one- and/or two-step gradient conditions can be calculated. For a given set of analytes, the spreadsheet systematically calculates the resolution of the least efficiently separated pair of peaks in the space defined by the eluotropic strengths of the mobile phases and the time at which the step-gradient takes place. The performance of the proposed procedure was tested and evaluated for the analysis of nine polar pesticides for which in a previous study adequate conditions had been found by computer-aided chromatogram simulation. the optimum conditions predicted by the procedure were in good agreement with those established experimentally and by simulation. The simultaneous production of data on retention, peak volume and resolution for a group of analytes under selected one- and/or two step-gradient elution conditions makes the calculation procedure highly productive and flexible in searching for and/or adjusting appropriate separation conditions.
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    ISSN: 1612-1112
    Keywords: Column liquid chromatography ; Porous graphitic carbon ; Optimization ; Morphine and metabolites
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The chromatographic behaviour of a series of morphine-based opiates has been investigated using a porous graphitic carbon packing material at acid and alkaline pH. The effects of mobile phase pH, mobile phase organic percentage, column temperature and ionpairing agents were studied. All six opiates were separated within a close retention window despite large differences in measured lipophilicities of the individual opiates. The retention order was not related to the log P values of the opiates and strong retention of the fully ionised compounds was observed, particularly those with acidic functional groups. The effect of pH on the retention of the compounds indicated that the degree of ionisation of the individual compounds was important in the separation mechanism, suggesting that hydrophobic interactions were present in addition to the polar retentive effects observed above. The strong retention of the ionised glucuronide and sulphate conjugates of morphine is a particularly useful feature of the porous graphitic carbon packing material which has general applicability to the analysis of polar or ionised drug metabolites.
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    ISSN: 1612-1112
    Keywords: Column liquid chromatography ; Optimization ; Mixture design ; Special cubic polynomial model ; Pareto-optimality ; Overlapping resolution mapping (ORM)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A systematic approach, using a mixture-design statistical technique, has been developed for selecting the optimum mobile phase for the separation of fat-soluble vitamins in reversed-phase high-performance liquid chromatography. A quaternary mixture of methanol, acetonitrile, tetrahydrofuran and water was used as mobile phase. Retention time and peak width were recorded in ten runs augmented with five replicates and the data were subsequently fitted to special cubic polynomial models. The resulting mathematical equations enabled prediction of resolution over the entire parameter space. Contour plots of minimum effective resolution and maximum retention time as a function of mobile phase composition are presented and discussed. Visual inspection of these plots provides an overview of the quality of the separation and the analysis time required for each possible mobile-phase composition with n the parameter space. It is demonstrated that the methodology followed was an important tool which enabled the taking of informed decisions necessary for selection of the optimum mobile phase for a chromatographic separation. A combination ofR S minimum andt R maximum as optimization criteria in a multicriteria decision-making plot using pareto-optimality concept is discussed. This combination enabled visual demonstration of the compromise between separation quality and the economics of analysis time. Our methodology has been compared with the common used technique of ‘overlapping resolution mapping’.
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    ISSN: 1612-1112
    Keywords: Column liquid chromatography ; N-(dansyl)-dl-amino acids ; Human serum albumin ; Chiral discrimination ; Optimization
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    Topics: Chemistry and Pharmacology
    Notes: Summary The effect of perchlorate anion as mobile phase modifier on the separation factor, α, forN-(dansyl)-dl-norvaline andN-(dansyl)-dl-tryptophan on a human serum albumin (HSA) column was studied by varying the concentration,c, of the chaotropic agent and the column temperatureT. Gibbs-Helmholtz parameters Δ(ΔH) and Δ(ΔS) between thed andl enantiomers were determined from linear van't Hoff plots of lnα against 1/T. Thermodynamic results indicated that the enhancement of the separation factor observed asc was increased was enthalpically controlled owing to stereoselective H-bonding interactions. Such behavior was used to optimize the chromatographic conditions for separation ofN-(dansyl)-amino acids on HSA.
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    ISSN: 1612-1112
    Keywords: Capillary electrophoresis ; Enantiomers ; Epinephrine ; Experimental designs ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A capillary electrophoretic method using a chiral selector was optimized by experimental design for the enantioresolution of epinephrine enantiomers. Two β-cyclodextrins derivatives, namely heptakis-2,6-di-O-methyl-β-cyclodextrin and carboxy-methyl-β-cyclodextrin, respectively neutral and charged, were used as chiral selectors employing an uncoated capillary. By using a statistical experimental design in which all factors are varied at the same time, it was possible to optimize the method with regard to the resolution between peaks and the two migration times. A fractional factorial design and a central composite design were used. A compromise between conflicting goals, such as maximization of resolution and minimization of analysis time, was found by means of a desirability function D. Balancing these goals against each other, the most acceptable solution to the problem was found and the optimized method gave a fast separation with complete resolution between the adrenaline enantiomers. The response surfaces obtained confirmed the robustness of the method.
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    ISSN: 1612-1112
    Keywords: Reversed-Phase ; Liquid Chromatography ; Selectivity ; Interaction Indices ; Homologous Series ; Optimization
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    Topics: Chemistry and Pharmacology
    Notes: Summary Extrapolation of log k'vs. nc plots for homologous series chromatographed with different mobile phases leads to a common intersection point. Its coordinates depend on the series and the solvent used, and can be rationalized on the basis of the retention model of interaction indices. The existence of this convergence point is reflected in the linear relationship of logα-logβ, which permits the optimization of chromatographic separations in the region of solvent compositions where these two parameters can be varied independently.
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    Chromatographia 41 (1995), S. 191-196 
    ISSN: 1612-1112
    Keywords: Solid phase extraction ; Optimization ; Orthogonal array design ; Organochlorine pesticides ; Natural waters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A two-level orthogonal array design (OAD) to optimize the solid phase extraction of organochlorine pesticides is described. Parameters including eluting solvents, SPE cartridges packed with C18-bonded silica from different manufacturers, duration of air drying, pH, salinity and humic acid have been examined using OAD. This systematic approach was then used to optimize the relevant parameters required for off-line solid phase extraction of organochlorine pesticides from water. The optimized parameters were employed to perform extraction of the pesticides from natural waters.
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    ISSN: 1612-1112
    Keywords: Gas chromatography ; Sulfur chemiluminescence detector ; Flame ionisation ; Dual-channel detection ; Optimization
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    Topics: Chemistry and Pharmacology
    Notes: Summary The dual-channel detection of samples with detectors coupled in series is possible only when the first detector is a non-destructive one. However, the configuration where a destructive detector, such as the flame ionization detector (FID), is followed by the flameless, sulfur chemiluminescence detector (flameless SCD) can be used to detect simultaneously carbon and sulfur. In this work, the FID and flameless SCD are coupled in series for dual-channel detection of sulfur compounds in three gasoline samples. Optimum conditions for flameless SCD were evaluated by altering the flow rates of hydrogen and air and the oxygen pressure to the ozone generator. Samples are identified by retention indices where the homologous n-alkylthiols are used as standards. The increment in retention index per carbon number of the n-alkylthiols is 105.54 in the Quadrex 007 series, 0.32 mm i.d., 4 μm film, column.
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    Chromatographia 13 (1980), S. 61-67 
    ISSN: 1612-1112
    Keywords: Optimization ; Carrier gas velocity ; Gas chromatography ; Influence of temperature on optimum velocity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Zusammenfassung Die Wahl der mittleren, linearen Trägergasgeschwindigkeit bei der Analyse von Mehrkomponentengemischen unter isothermen und temperaturprogrammierten Bedingungen wird diskutiert. Es wird gezeigt, daß stets eine Trägergasgeschwindigkeit gewählt werden sollte, die mindestens gleich, besser jedoch höher ist, als die optimale Gasgeschwindigkeit für den ersten Peak, gemessen bei der Starttemperatur (Temperaturprogramm) oder bei der eingestellten Ofentemperatur (isotherme Fahrweise).
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  • 52
    ISSN: 1612-1112
    Keywords: Reversed-phase LC ; Ternary mobile-phases ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A simple rapid procedure is described for estimating optimum compositions of ternary mobile phase mixtures for the separation of samples by reversed-phase liquid chromatography (RPLC). Retention data in two iso-eluotropic binary mobile phase mixtures (mixtures with equal retention times) are required to initiate the procedure. The logarithm of the capacity factor is assumed to vary linearly with the composition of isoeluotropic ternary mixtures formed by mixing the two limiting binaries. Using the product of resolution factors of adjacent peaks as the criterion, an optimum ternary composition is then calculated. After a chromatogram has been obtained with the predicted optimum ternary mobile phase, the procedure is repeated until no further improvement can be achieved. Examples of the application of the present procedure are described to illustrate its effectiveness.
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  • 53
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    Chromatographia 15 (1982), S. 125-132 
    ISSN: 1612-1112
    Keywords: Capillary columns ; Fast analysis ; Gas chromatography ; Instrumental effects ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The efficiency of fast GC columns depends largely on the quality of the chromatograph. A theoretical and experimental study shows the relative importance of the various phenomena involved and permits the optimization of a GC System. Extremely good performances, exceeding 2,500 plates per second have been routinely obtained.
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  • 54
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    Chromatographia 15 (1982), S. 498-504 
    ISSN: 1612-1112
    Keywords: Analytical performance ; Chromatographic response function ; HPLC (or LC) ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A chromatographic response function is studied that is sensitive to important criteria of analytical performance: selectivity, accuracy, precision and time required to perform the separation. This function can be applied to mixtures of unknown solutes and little computational effort is needed to evaluate the numerical value of the function from the chromatogram. It shows well defined optima at elution strengths that give minimal elution times simultaneously with good separations in high-performance liquid chromatography. No prior chromatographic information characterizing the expected performance of a system is required. It is possible to use this function without a mechanistic model describing the separation process.
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  • 55
    ISSN: 1612-1112
    Keywords: RP-HPLC ; Optimization ; Complex mobile phases ; Iso-eluotropic mixtures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The stepwise procedure described previously [1] for the selection of optimal mobile phase compositions in reversed phase liquid chromatography (RPLC) is improved in two ways. The optimization criterion is modified to account for variations in analysis time. The iterative approach to the optimal solvent composition makes a more efficient use of previous data. An example illustrates the resulting gain in speed and accuracy.
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  • 56
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    Chromatographia 41 (1995), S. 544-552 
    ISSN: 1612-1112
    Keywords: Reversed phase HPLC (RPHPLC) ; Optimization ; Multisolvent mobile phases ; Non ideal peaks
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary When samples contain solutes at very different concentrations, the use of the classical resolution function to express the quality of the separation does not provide a true measure of peak overlap and is therefore unsuitable for optimization. Apart from this case, the validity of the optimum is highly dependent on the accuracy of the predicted retention surfaces and it is essential to restrict the parameter space in which optimum performance is sought. As a result, most interpretive optimization procedures become unreliable for optimizing the composition of multisolvent systems in RPHPLC, particularly for non-ideal peaks. These difficulties can be overcome by the method proposed here: the ability, by means of a criterion, called CRIT, to select a restricted range of composition in order to enhance the accuracy of the response surface is developed for non-ideal peaks. The best composition within this selected range is then determined by using a modified resolution function. The performance of this procedure is discussed with some illustrative examples.
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  • 57
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    Annals of biomedical engineering 26 (1998), S. 905-906 
    ISSN: 1573-9686
    Keywords: Automation ; Robotics ; Optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Technology
    Notes: Abstract PAC98: 8790+y, 0130Kj, 0260Pn
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  • 58
    ISSN: 1573-9686
    Keywords: Knee model ; Muscle force ; Joint dynamics ; Inverse dynamics ; Optimization ; Muscle recruitment ; Knee: reaction forces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Technology
    Notes: Abstract This study examined the hypothesis that muscle recruitment of the tibiofemoral joint and joint reaction forces during isometric and isokinetic exercises depends on the existing degrees of freedom of the knee and the direction and type of external load applied during exercise. When three-dimensional knee joint rotation was considered (three degrees of freedom), antagonistic muscle activities were predicted using an inverse dynamic problem formulation and muscle modeling optimization procedures. The results showed that the antagonistic activities of flexors during knee flexion/extension exercise increased the joint compressive forces and decreased the anterior tibial shear forces. Comparison of different knee joint modeling assumptions indicated that modeling a single degree of freedom in flexion/extension for the knee will underestimate the antagonistic muscle function. © 1998 Biomedical Engineering Society. PAC98: 8745Bp, 8745Dr, 8710+e
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  • 59
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    Journal of optimization theory and applications 40 (1983), S. 321-331 
    ISSN: 1573-2878
    Keywords: Optimization ; necessary conditions ; Kuhn-Tucker theorem ; multiplier rules ; separation of convex sets ; mathematical programming ; generalized derivatives
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract We consider the following abstract mathematical programming problem: in a setD, find an element that optimizes a real function φ0, subject to inequality constraints φ1⩽0, ..., φ p ⩽0 and equality constraints φ p+1=0, ..., φ p+q =0. Necessary conditions for this problem, like the Karush-Kuhn-Tucker theorem, can be seen as a consequence of separating with a hyperplane two convex sets inR p+q+1, the image space of the map Φ=(φ0, φ1, ..., φ p+q ). This paper reviews this approach and organizes it into a coherent way of looking at necessary conditions in optimization theory.
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  • 60
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    Journal of optimization theory and applications 86 (1995), S. 553-584 
    ISSN: 1573-2878
    Keywords: Optimization ; primer vector ; linear problems ; rendezvous problems ; impulsive minimization ; conical sets
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract The solution of the problem of impulsive minimization of a weighted sum of characteristic velocities of a spacecraft subject to linear equations of motion is presented without the use of calculus of variations or optimal control theory. The geometric structure of the set of boundary points associated with an optimal primer vector is found to be a simplex composed of convex conical sets. Eachk-dimensional open face of the simplex consists of boundary points having nondegeneratek-impulse solutions. This geometric structure leads to a simple proof that at mostn-impulses are required to solve a problem inn-dimensional space. This work is applied to the problem of planar rendezvous of a spacecraft with a satellite in Keplerian orbit using the Tschauner-Hempel equations of motion, with special emphasis on four-impulse solutions. Primer vectors representing four-impulse solutions are sought out and found for elliptical orbits, but none were found for orbits of higher eccentricity. For highly eccentric elliptical orbits, degenerate fiveimpulse solutions were found. In this situation, computer simulations reveal vastly different optimal trajectories having identical boundary conditions and cost.
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    Journal of optimization theory and applications 95 (1997), S. 371-397 
    ISSN: 1573-2878
    Keywords: Optimization ; general constraints ; algorithms ; sequential systems of linear equations ; coefficient matrices ; superlinear convergence
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract In Ref. 1, a new superlinearly convergent algorithm of sequential systems of linear equations (SSLE) for nonlinear optimization problems with inequality constraints was proposed. At each iteration, this new algorithm only needs to solve four systems of linear equations having the same coefficient matrix, which is much less than the amount of computation required for existing SQP algorithms. Moreover, unlike the quadratic programming subproblems of the SQP algorithms (which may not have a solution), the subproblems of the SSLE algorithm are always solvable. In Ref. 2, it is shown that the new algorithm can also be used to deal with nonlinear optimization problems having both equality and inequality constraints, by solving an auxiliary problem. But the algorithm of Ref. 2 has to perform a pivoting operation to adjust the penalty parameter per iteration. In this paper, we improve the work of Ref. 2 and present a new algorithm of sequential systems of linear equations for general nonlinear optimization problems. This new algorithm preserves the advantages of the SSLE algorithms, while at the same time overcoming the aforementioned shortcomings. Some numerical results are also reported.
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  • 62
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    Journal of optimization theory and applications 97 (1998), S. 11-28 
    ISSN: 1573-2878
    Keywords: Optimization ; nonlinear dynamic systems ; transformations ; optimal control
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract This paper deals with optimization of a class of nonlinear dynamic systems with n states and m control inputs commanded to move between two fixed states in a prescribed time. Using conventional procedures with Lagrange multipliers, it is well known that the optimal trajectory is the solution of a two-point boundary-value problem. In this paper, a new procedure for dynamic optimization is presented which relies on tools of feedback linearization to transform nonlinear dynamic systems into linear systems. In this new form, the states and controls can be written as higher derivatives of a subset of the states. Using this new form, it is possible to change constrained dynamic optimization problems into unconstrained problems. The necessary conditions for optimality are then solved efficiently using weighted residual methods.
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    Journal of global optimization 7 (1995), S. 261-277 
    ISSN: 1573-2916
    Keywords: Optimization ; efficiency set ; linear multiple objective programming ; penalty function
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract This paper deals with the problem of maximizing a function over the efficient set of a linear multiple objective program. The approach is to formulate a biobjective program with an appropriate efficient set. The penalty function approach is motivated by an auxiliary problem due to Benson.
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    Journal of optimization theory and applications 37 (1982), S. 315-341 
    ISSN: 1573-2878
    Keywords: Optimization ; unconstrained minimization ; updates ; line searches ; convergence ; numerical methods
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract We consider a certain generalization of the Huang family of updates and discuss, firstly, convergence, dependence on parameters, and descent property; secondly, invariance under nonlinear scaling, conjugacy of search directions, and possibility of achieving a better approximation of the inverse of the Hessian. The last three aspects are shown to be dependent on particular choices of parameters. A numerical experiment is presented comparing the performances of the usual and modified BFGS algorithms.
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    Journal of global optimization 11 (1997), S. 69-82 
    ISSN: 1573-2916
    Keywords: Optimization ; simulated annealing ; molecular structures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract The structures of small Lennard-Jones clusters (local and global minima) in the range n = 30 - 55 atoms are investigated during growth by random atom deposition using Monte Carlo simulations. The cohesive energy, average coordination number, and bond angles are calculated at different temperatures and deposition rates. Deposition conditions which favor thermodynamically stable (global minima) and metastable (local minima) are determined. We have found that the transition from polyicosahedral to quasicrystalline structures during cluster growth exhibits hysteresis at low temperatures. A minimum critical size is required for the evolution of the quasicrystalline family, which is larger than the one predicted by thermodynamics and depends on the temperature and the deposition rate. Oscillations between polyicosahedral and quasicrystalline structures occur at high temperatures in a certain size regime. Implications for the applicability of global optimization techniques to cluster structure determination are also discussed.
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    Geotechnical and geological engineering 1 (1983), S. 315-329 
    ISSN: 1573-1529
    Keywords: Optimization ; mine production scheduling ; linear programming
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Summary Computational difficulties arising in the solution of linear programming models have mitigated against their widespread use in mine scheduling. These difficulties are identified and discussed and key avenues for further research are isolated.
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