Interaction between Li+ and C60 molecules

MNDO calculations with complete geometry optimization were used to calculate the interaction between Li+ and C60, C- 60 and C2- 60 molecules. In order to determine the more stable configuration, Li+ was approximated to the C60 molecule or to their reduced forms from 10 Å up to the geometric center of the molecule. From the simulations we determine that Li+ remains close to the surface at 5 Å from the geometric center of the C60 molecules. © 1995.

Cogeneration system design optimization

Cogeneration system design deals with several parameters in the synthesis phase, where not only a thermal cycle must be indicated but the general arrangement, type, capacity and number of machines need to be defined. This problem is not trivial because many parameters are considered as goals in the project. An optimization technique that considers costs and revenues, reliability, pollutant emissions and exergetic efficiency as goals to be reached in the synthesis phase of a cogeneration system design process is presented. A discussion of appropriated values and the results for a pulp and paper plant integration to a cogeneration system are shown in order to illustrate the proposed methodology.

Cogeneration system design optimization

Cogeneration system design deals with several parameters in the synthesis phase, where not only a thermal cycle must be indicated but the general arrangement, type, capacity and number of machines need to be defined. This problem is not trivial because many parameters are considered as goals in the project. An optimization technique that considers costs and revenues, reliability, pollutant emissions and exergetic efficiency as goals to be reached in the synthesis phase of a cogeneration system design process is presented. A discussion of appropriated values and the results for a pulp and paper plant integration to a cogeneration system are shown in order to illustrate the proposed methodology.

Optimization of yogurt production using demineralized whey

The effect of three independent fermentation variables: demineralized whey powder (0.0; 1.5 and 3.0%), lactic culture concentration (1.0; 2.0 and 3.0%) and mix treatment temperature (85; 90 and 95°C) was studied. Fermentation time to reach pH 4.3, instrumental consistency and appearance, visual consistency and taste of the product were evaluated. Product consistency increased as mix treatment temperature increased and demineralized whey powder decreased. The powder had a stronger influence on instrumental consistency than did temperature. Appearance was better when whey powder was used at 1.4 to 1.6%. Visual consistency decreased as whey powder increased but addition of demineralized whey powder did not negatively affect yogurt flavor.

Comparative studies on non-convex optimization methods for transmission network expansion planning

We have investigated and extensively tested three families of non-convex optimization approaches for solving the transmission network expansion planning problem: simulated annealing (SA), genetic algorithms (GA), and tabu search algorithms (TS). The paper compares the main features of the three approaches and presents an integrated view of these methodologies. A hybrid approach is then proposed which presents performances which are far better than the ones obtained with any of these approaches individually. Results obtained in tests performed with large scale real-life networks are summarized.

Combining genetic algorithm and simulated annealing: A molecular geometry optimization study

We introduce a new hybrid approach to determine the ground state geometry of molecular systems. Firstly, we compared the ability of genetic algorithm (GA) and simulated annealing (SA) to find the lowest energy geometry of silicon clusters with six and 10 atoms. This comparison showed that GA exhibits fast initial convergence, but its performance deteriorates as it approaches the desired global extreme. Interestingly, SA showed a complementary convergence pattern, in addition to high accuracy. Our new procedure combines selected features from GA and SA to achieve weak dependence on initial parameters, parallel search strategy, fast convergence and high accuracy. This hybrid algorithm outperforms GA and SA by one order of magnitude for small silicon clusters (Si6 and Si10). Next, we applied the hybrid method to study the geometry of a 20-atom silicon cluster. It was able to find an original geometry, apparently lower in energy than those previously described in literature. In principle, our procedure can be applied successfully to any molecular system. © 1998 Elsevier Science B.V.

Global optimization approach for the H2-norm model reduction problem

A branch and bound algorithm is proposed to solve the H2-norm model reduction problem for continuous-time linear systems, with conditions assuring convergence to the global optimum in finite time. The lower and upper bounds used in the optimization procedure are obtained through Linear Matrix Inequalities formulations. Examples illustrate the results.

Variation in mandible shape in Thrichomys apereoides (Mammalia: Rodentia): Geometric analysis of a complex morphological structure

The model of development and evolution of complex morphological structures conceived by Atchley and Hall in 1991 (Biol. Rev. 66:101-157), which establishes that changes at the macroscopic, morphogenetic level can be statistically detected as variation in skeletal units at distinct scales, was applied in combination with the formalism of geometric morphometrics to study variation in mandible shape among populations of the rodent species Thrichomys apereoides. The thin-plate spline technique produced geometric descriptors of shape derived from anatomical landmarks in the mandible, which we used with graphical and inferential approaches to partition the contribution of global and localized components to the observed differentiation in mandible shape. A major pattern of morphological differentiation in T. apereoides is attributable to localized components of shape at smaller geometric scales associated with specific morphogenetic units of the mandible. On the other hand, a clinal trend of variation is associated primarily with localized components of shape at larger geometric scales. Morphogenetic mechanisms assumed to be operating to produce the observed differentiation in the specific units of the mandible include mesenchymal condensation differentiation, muscle hypertrophy, and tooth growth. Perspectives for the application of models of morphological evolution and geometric morphometrics to morphologically based systematic biology are considered.

A barrier method for constrained nonlinear optimization using a modified Hopfield network

The ability of neural networks to realize some complex nonlinear function makes them attractive for system identification. This paper describes a novel barrier method using artificial neural networks to solve robust parameter estimation problems for nonlinear model with unknown-but-bounded errors and uncertainties. This problem can be represented by a typical constrained optimization problem. More specifically, a modified Hopfield network is developed and its internal parameters are computed using the valid-subspace technique. These parameters guarantee the network convergence to the equilibrium points. A solution for the robust estimation problem with unknown-but-bounded error corresponds to an equilibrium point of the network. Simulation results are presented as an illustration of the proposed approach.

On the regular-geometric-figure solution to the N-body problem

The regular-geometric-figure solution to the N-body problem is presented in a very simple way. The Newtonian formalism is used without resorting to a more involved rotating coordinate system. Those configurations occur for other kinds of interactions beyond the gravitational ones for some special values of the parameters of the forces. For the harmonic oscillator, in particular, it is shown that the N-body problem is reduced to N one-body problems.

Optimization of the mechanical properties of low-carbon steels by formation of a multiphase microstructure

In this work five methods of heat treatments are investigated in order to obtained convenient volume fractions of ferrite, bainite, martensite and retained austenite, starting with a low carbon steel and seeking the distinction of the phases, through optical microscopy. Specific chemical etching is improved. The results in tensile and fatigue tests were accomplished and the results were related with the microstructural parameters. The results show that the mechanical properties are closely related with the phases, grains size and the phases morphology. Copyright © 2001 Society of Automotive Engineers, Inc.

Bound constrained smooth optimization for solving variational inequalities and related problems

Variational inequalities and related problems may be solved via smooth bound constrained optimization. A comprehensive discussion of the important features involved with this strategy is presented. Complementarity problems and mathematical programming problems with equilibrium constraints are included in this report. Numerical experiments are commented. Conclusions and directions of future research are indicated.

Optimization of neural classifiers based on bayesian decision boundaries and idle neurons pruning

In this article we describe a feature extraction algorithm for pattern classification based on Bayesian Decision Boundaries and Pruning techniques. The proposed method is capable of optimizing MLP neural classifiers by retaining those neurons in the hidden layer that realy contribute to correct classification. Also in this article we proposed a method which defines a plausible number of neurons in the hidden layer based on the stem-and-leaf graphics of training samples. Experimental investigation reveals the efficiency of the proposed method. © 2002 IEEE.