Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments

Enhanced convolution approach for CAC in ATM networks, an analytical study and implementation

The characteristics of service independence and flexibility of ATM networks make the control problems of such networks very critical. One of the main challenges in ATM networks is to design traffic control mechanisms that enable both economically efficient use of the network resources and desired quality of service to higher layer applications. Window flow control mechanisms of traditional packet switched networks are not well suited to real time services, at the speeds envisaged for the future networks. In this work, the utilisation of the Probability of Congestion (PC) as a bandwidth decision parameter is presented. The validity of PC utilisation is compared with QOS parameters in buffer-less environments when only the cell loss ratio (CLR) parameter is relevant. The convolution algorithm is a good solution for CAC in ATM networks with small buffers. If the source characteristics are known, the actual CLR can be very well estimated. Furthermore, this estimation is always conservative, allowing the retention of the network performance guarantees. Several experiments have been carried out and investigated to explain the deviation between the proposed method and the simulation. Time parameters for burst length and different buffer sizes have been considered. Experiments to confine the limits of the burst length with respect to the buffer size conclude that a minimum buffer size is necessary to achieve adequate cell contention. Note that propagation delay is a no dismiss limit for long distance and interactive communications, then small buffer must be used in order to minimise delay. Under previous premises, the convolution approach is the most accurate method used in bandwidth allocation. This method gives enough accuracy in both homogeneous and heterogeneous networks. But, the convolution approach has a considerable computation cost and a high number of accumulated calculations. To overcome this drawbacks, a new method of evaluation is analysed: the Enhanced Convolution Approach (ECA). In ECA, traffic is grouped in classes of identical parameters. By using the multinomial distribution function instead of the formula-based convolution, a partial state corresponding to each class of traffic is obtained. Finally, the global state probabilities are evaluated by multi-convolution of the partial results. This method avoids accumulated calculations and saves storage requirements, specially in complex scenarios. Sorting is the dominant factor for the formula-based convolution, whereas cost evaluation is the dominant factor for the enhanced convolution. A set of cut-off mechanisms are introduced to reduce the complexity of the ECA evaluation. The ECA also computes the CLR for each j-class of traffic (CLRj), an expression for the CLRj evaluation is also presented. We can conclude that by combining the ECA method with cut-off mechanisms, utilisation of ECA in real-time CAC environments as a single level scheme is always possible.

Susceptibility to the anticoagulants bromadiolone and coumatetralyl in wild Norway rats (Rattus norvegicus) from the UK and Germany

A new blood clotting response test was used to determine the susceptibility, to coumatetralyl and bromadiolone, of laboratory strains of Norway rat from Germany and the UK (Hampshire), and wild rats trapped on farms in Wales (UK) and Westphalia (Germany). Resistance factors were calculated in relation to the CD strain of Norway rat. An outbred strain of wild rats, raised from rats trapped in Germany, was found to be more susceptible to coumatetralyl by a factor of 0.5-0.6 compared to the CD strain. Homozygous and heterozygous animals of a strain of resistant rats from Westphalia were cross-resistant to coumatetralyl and bromadiolone, with a higher resistance factor for bromadiolone than that found in both UK strains. Our results show that the degree of altered susceptibility and resistance varies between strains of wild rat and between resistance foci. Some wild rat strains may be more susceptible than laboratory rat strains. Even in a well-established resistance area, it may be difficult to find infestations with resistance high enough to suspect control problems with bromadiolone, even after decades of use of this compound.

Large-scale functional expression of WT and truncated human adenosine A(2A) receptor in Pichia pastoris bioreactor cultures

Background: The large-scale production of G-protein coupled receptors (GPCRs) for functional and structural studies remains a challenge. Recent successes have been made in the expression of a range of GPCRs using Pichia pastoris as an expression host. P. pastoris has a number of advantages over other expression systems including ability to post-translationally modify expressed proteins, relative low cost for production and ability to grow to very high cell densities. Several previous studies have described the expression of GPCRs in P. pastoris using shaker flasks, which allow culturing of small volumes (500 ml) with moderate cell densities (OD600 similar to 15). The use of bioreactors, which allow straightforward culturing of large volumes, together with optimal control of growth parameters including pH and dissolved oxygen to maximise cell densities and expression of the target receptors, are an attractive alternative. The aim of this study was to compare the levels of expression of the human Adenosine 2A receptor (A(2A)R) in P. pastoris under control of a methanol-inducible promoter in both flask and bioreactor cultures. Results: Bioreactor cultures yielded an approximately five times increase in cell density (OD600 similar to 75) compared to flask cultures prior to induction and a doubling in functional expression level per mg of membrane protein, representing a significant optimisation. Furthermore, analysis of a C-terminally truncated A2AR, terminating at residue V334 yielded the highest levels (200 pmol/mg) so far reported for expression of this receptor in P. pastoris. This truncated form of the receptor was also revealed to be resistant to C-terminal degradation in contrast to the WT A(2A)R, and therefore more suitable for further functional and structural studies. Conclusion: Large-scale expression of the A(2A)R in P. pastoris bioreactor cultures results in significant increases in functional expression compared to traditional flask cultures.

Planning rigid body motions using elastic curves

This paper tackles the problem of computing smooth, optimal trajectories on the Euclidean group of motions SE(3). The problem is formulated as an optimal control problem where the cost function to be minimized is equal to the integral of the classical curvature squared. This problem is analogous to the elastic problem from differential geometry and thus the resulting rigid body motions will trace elastic curves. An application of the Maximum Principle to this optimal control problem shifts the emphasis to the language of symplectic geometry and to the associated Hamiltonian formalism. This results in a system of first order differential equations that yield coordinate free necessary conditions for optimality for these curves. From these necessary conditions we identify an integrable case and these particular set of curves are solved analytically. These analytic solutions provide interpolating curves between an initial given position and orientation and a desired position and orientation that would be useful in motion planning for systems such as robotic manipulators and autonomous-oriented vehicles.

Integrable quadratic Hamiltonians on the Euclidean group of motions

In this paper, we discuss the problem of globally computing sub-Riemannian curves on the Euclidean group of motions SE(3). In particular, we derive a global result for special sub-Riemannian curves whose Hamiltonian satisfies a particular condition. In this paper, sub-Riemannian curves are defined in the context of a constrained optimal control problem. The maximum principle is then applied to this problem to yield an appropriate left-invariant quadratic Hamiltonian. A number of integrable quadratic Hamiltonians are identified. We then proceed to derive convenient expressions for sub-Riemannian curves in SE(3) that correspond to particular extremal curves. These equations are then used to compute sub-Riemannian curves that could potentially be used for motion planning of underwater vehicles.

Regularization of time-varying descriptor systems by the asvd

We study linear variable coefficient control problems in descriptor form. Based on a behaviour approach and the general theory for linear differential algebraic systems we give the theoretical analysis and describe numerically stable methods to determine the structural properties of the system.

Os efeitos da modalidade pregão na execução dos contratos continuados: um estudo de caso

O presente trabalho investiga os impactos das licitações do tipo menor preço, realizadas por meio de Pregão eletrônico, no desempenho das execuções dos contratos contínuos, efetivados pela Superintendência de Administração da AGU em Pernambuco - SAD/PE -, no período de 2006 a 2010. Teve como proposição a premissa de que a contratação do tipo menor preço pode, em função de suas próprias características, estimular uma redução excessiva nos preços ofertados pelos licitantes e originar contratações com valores muito baixos que interferem de forma negativa no desempenho da prestação dos serviços, gerando infrações contratuais e diminuindo a vida útil dos contratos contínuos. A aparente economia, consequência da acirrada competição nos leilões invertidos, que caracterizam a modalidade licitatória Pregão, em médio e longo prazo, pode ser questionada. Os resultados confirmaram a proposição, evidenciando um percentual de 55% dos contratos, oriundos de Pregão eletrônico, com infrações e 31%, rescindidos unilateralmente por descumprimento de cláusulas contratuais. Foi identificada uma relação, de força moderada, inversamente proporcional entre a economia inicial gerada na licitação e o tempo de execução dos contratos, sugerindo uma tendência no sentido de que - quanto maior a diferença entre o valor referencia e o contratado na licitação, menor o tempo de execução do contrato, pois, parte das contratações muito abaixo do preço de mercado, geraram contratos com pequena vida útil e com muitas infrações. As análises dos dados apontam para a necessidade de se relativizar a adoção da modalidade licitatória Pregão, repensando-se a sua indicação para serviços continuados

Estudo e implementação de um controlador preditivo generalizado bilinear compensado adaptativo

The present work presents the study and implementation of an adaptive bilinear compensated generalized predictive controller. This work uses conventional techniques of predictive control and includes techniques of adaptive control for better results. In order to solve control problems frequently found in the chemical industry, bilinear models are considered to represent the dynamics of the studied systems. Bilinear models are simpler than general nonlinear model, however it can to represent the intrinsic not-linearities of industrial processes. The linearization of the model, by the approach to time step quasilinear , is used to allow the application of the equations of the generalized predictive controller (GPC). Such linearization, however, generates an error of prediction, which is minimized through a compensation term. The term in study is implemented in an adaptive form, due to the nonlinear relationship between the input signal and the prediction error.Simulation results show the efficiency of adaptive predictive bilinear controller in comparison with the conventional.

Experience generalization for multi-agent reinforcement learning

On-line learning methods have been applied successfully in multi-agent systems to achieve coordination among agents. Learning in multi-agent systems implies in a non-stationary scenario perceived by the agents, since the behavior of other agents may change as they simultaneously learn how to improve their actions. Non-stationary scenarios can be modeled as Markov Games, which can be solved using the Minimax-Q algorithm a combination of Q-learning (a Reinforcement Learning (RL) algorithm which directly learns an optimal control policy) and the Minimax algorithm. However, finding optimal control policies using any RL algorithm (Q-learning and Minimax-Q included) can be very time consuming. Trying to improve the learning time of Q-learning, we considered the QS-algorithm. in which a single experience can update more than a single action value by using a spreading function. In this paper, we contribute a Minimax-QS algorithm which combines the Minimax-Q algorithm and the QS-algorithm. We conduct a series of empirical evaluation of the algorithm in a simplified simulator of the soccer domain. We show that even using a very simple domain-dependent spreading function, the performance of the learning algorithm can be improved.

Unscented Kalman Filter Applied to the Spacecraft Attitude Estimation with Euler Angles

The aim of this work is to test an algorithm to estimate, in real time, the attitude of an artificial satellite using real data supplied by attitude sensors that are on board of the CBERS-2 satellite (China Brazil Earth Resources Satellite). The real-time estimator used in this work for attitude determination is the Unscented Kalman Filter. This filter is a new alternative to the extended Kalman filter usually applied to the estimation and control problems of attitude and orbit. This algorithm is capable of carrying out estimation of the states of nonlinear systems, without the necessity of linearization of the nonlinear functions present in the model. This estimation is possible due to a transformation that generates a set of vectors that, suffering a nonlinear transformation, preserves the same mean and covariance of the random variables before the transformation. The performance will be evaluated and analyzed through the comparison between the Unscented Kalman filter and the extended Kalman filter results, by using real onboard data.

A novel HPF voltage source rectifier for variable speed refrigeration systems

A novel single-phase voltage source rectifier capable to achieve High-Power-Factor (HPF) for variable speed refrigeration system application, is proposed in this paper. The proposed system is composed by a single-phase high-power-factor boost rectifier, with two cells in interleave connection, operating in critical conduction mode, and employing a soft-switching technique, controlled by a Field Programmable Gate Array (FPGA), associated with a conventional three-phase IGBT bridge inverter (VSI - Voltage Source Inverter), controlled by a Digital Signal Processor (DSP). The soft-switching technique for the input stage is based on zero-current-switching (ZCS) cells. The rectifier's features include the reduction in the input current ripple, the reduction in the output voltage ripple, the use of low stress devices, low volume for the EMI input filter, high input power factor (PF), and low total harmonic distortion (THD) in the input current, in compliance with the EEC61000-3-2 standards. The digital controller for the output stage has been developed using a conventional voltage-frequency control (scalar V/f control), and a simplified stator oriented Vector control, in order to verify the feasibility and performance of the proposed digital controls for continuous temperature control applied at a refrigerator prototype.

Controle ótimo H2 e H¥ com modificação de zeros para o problema de rastreamento usando LMI

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Effects of physical training with different intensities of effort on lipid metabolism in rats submitted to the neonatal application of alloxan

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

The cross-entropy method and its application to minimize the ripple of magnetic levitation forces of a maglev system

This paper explores firstly the potential of a new evolutionary method - the Cross-Entropy (CE) method in solving continuous inverse electromagnetic problems. For this purpose, an adaptive updating formula for the smoothing parameter, some mutation operation, and a new termination criterion are proposed. The proposed CE based metaheuristics is applied to reduce the ripple of the magnetic levitation forces of a prototype Maglev system. The numerical results have shown that the ripple of the magnetic levitation forces of the prototype system is reduced significantly after the design optimization using the proposed algorithm.