Stochastic molecular descriptors for polymers. 4. Study of complex mixtures with topological indices of mass spectra spiral and star networks: The blood proteome case

The Quantitative Structure-Property Relationships (QSPRs) based on Graph or Network Theory are important for predicting the properties of polymeric systems. In the three previous papers of this series (Polymer 45 (2004) 3845-3853; Polymer 46 (2005) 2791-2798; and Polymer 46 (2005) 6461-6473) we focused on the uses of molecular graph parameters called topological indices (TIs) to link the structure of polymers with their biological properties. However, there has been little effort to extend these TIs to the study of complex mixtures of artificial polymers or biopolymers such as nucleic acids and proteins. In this sense, Blood Proteome (BP) is one of the most important and complex mixtures containing protein polymers. For instance, outcomes obtained by Mass Spectrometry (MS) analysis of BP are very useful for the early detection of diseases and drug-induced toxicities. Here, we use two Spiral and Star Network representations of the MS outcomes and defined a new type of TIs. The new TIs introduced here are the spectral moments (π_k) of the stochastic matrix associated to the Spiral graph and describe non-linear relationships between the different regions of the MS characteristic of BP. We used the MARCH-INSIDE approach to calculate the π_k(SN) of different BP samples and S2SNet to determine several Star graph TIs. In the second step, we develop the corresponding Quantitative Proteome-Property Relationship (QPPR) models using the Linear Discriminant Analysis (LDA). QPPRs are the analogues of QSPRs in the case of complex biopolymer mixtures. Specifically, the new QPPRs derived here may be used to detect drug-induced cardiac toxicities from BP samples. Different Machine Learning classification algorithms were used to fit the QPPRs based on π_k(SN), showing J48 decision tree classifier to have the best performance. These results suggest that the present approach captures important features of the complex biopolymers mixtures and opens new opportunities to the application of the idea supporting classic QSPRs in polymer sciences.     

Study of the nozzle flow in a cross-flow turbine

An investigation of the flow inside the nozzle of a Cross-Flow turbine, which is a hydraulic turbine where the rectangular water jet issuing from the nozzle crosses the rotor blades twice, is presented here. Part of the investigation consisted in the experimental measurement of the static pressure distribution on the inside walls of two different nozzle configurations, both with the nozzle mounted alone and in the presence of a rotor. The tests performed in the presence of a rotor included the measurement of efficiency and covered a wide range of working conditions around the best efficiency point. The analysis of the results obtained in this way give us an indication of the influence of the turbine non-dimensional volume flow rate on the flow inside the nozzle and the way it affects the reaction degree of the machine and its efficiency level. Although most of the tests were carried out with a 25-blade rotor, one of the analysed nozzle configurations (that with an inside vane) was also tested with a 10-blade rotor, permitting the assessment of the effect the number of blades has on the flow in the nozzle.The flow inside the nozzle with no inside vane was numerically analysed using a method based on a Schwarz-Christoffel conformal transformation of variables. The numerical results show a fair agreement with the experimental data collected when the rotor was not present. A qualitative discussion of some of the losses occurring in the nozzle is advanced based on the computer results, and its conclusions are used for explaining the poor performance of the nozzle with no inside vane.     

Efficient primal-dual heuristic for a dynamic location problem

In this paper the dynamic location problem with opening, closure and reopening of facilities is formulated and an efficient primal-dual heuristic that computes both upper and lower limits to its optimal solution is described. The problem here studied considers the possibility of reconfiguring any location more than once over the planning horizon. This problem is NP-hard (the simple plant location problem is a special case of the problem studied). A primal-dual heuristic based on the work of Erlenkotter [A dual-based procedure for uncapacitated facility location. Operations Research 1978;26:992–1009] and Van Roy and Erlenkotter [A dual-based procedure for dynamic facility location. Management Science 1982;28:1091–105] was developed and tested over a set of randomly generated test problems. The results obtained are quite good, both in terms of the quality of lower and upper bounds calculated as in terms of the computational time spent by the heuristic. A branch-and-bound procedure that enables to optimize the problem is also described and tested over the same set of randomly generated problems.     

Functions for relative maximization

We introduce functions for relative maximization in a general context: the beta and alpha applications. After a systematic study of different kinds of regularities, we investigate how to approximate certain values of these functions using periodic orbits. We also show that the differential of an alpha application determines the asymptotic behavior of the optimal trajectories.     

Creep of PVDF monofilament sutures: service performance prediction from short-term tests

Isothermal short-term creep of poly (vinylidene fluoride) (PVDF) monofilament sutures was determined at several temperatures between 10 and 90 °C under the stress of 10 MPa. Long term service performance was predicted for 10 decades of time. The compliance master curve as a function of time fits a hyperbolic sine equation. The temperature shift factor as a function of the temperature a_T (T) is accurately represented by a general equation based on free volume. A simple relationship between the two parameters of the equation is explored. The viscoelasticity of PVDF is also seen in dynamic mechanical analysis performed at the frequency of 1 Hz. The origin of the viscoelastic character well present in the deformability of the PVDF in service is due to the occurrence of the α_c relaxation that is active at ∼50 °C (E″ peak at 1 Hz).     

XPS studies of directly fluorinated HDPE: problems and solutions

X-ray photoelectron spectroscopy (XPS) applied to the study of fluorinated polymer surfaces presents several problems related both to peak assignment and to degradation. In this work, we analyse extensively the question of XPS peak assignments in this kind of surfaces. We conclude that in this kind of surfaces using binding energy differences between fluorine and carbon is better than using absolute binding energies. Also a useful relation between fluorine photoelectron energy vs. polymer composition expressed through the atomic ratio fluorine/carbon (F/C) was found. A protocol for data treatment is proposed and applied to a XPS study of the degradation induced by X-ray on high-density polyethylene surfaces modified by direct fluorination. Results obtained for the degradation, namely the atomic ratio F/C obtained by two different methods, combined with angle resolved X-ray photoelectron spectroscopy (ARXPS) were used to study the fluorine concentration profile in depth, producing self-consistent results.     

Bedload Transport in Alluvial Channels

Hydraulic, sediment, land-use, and rock-erosivity data of 22 alluvial streams were used to evaluate conditions of bedload transport and the performance of selected bedload-transport equations. Transport categories of transport-limited (TL), partially transport-limited (PTL), and supply-limited (SL) were identified by a semiquantitative approach that considers hydraulic constraints on sediment movement and the processes that control sediment availability at the basin scale. Equations by Parker et al. in 1982, Schoklitsch in 1962, and Meyer-Peter and Muller in 1948 adequately predicted sediment transport in channels with TL condition, whereas the equations of Bagnold in 1980, and Schoklitsch, in 1962, performed well for PTL and SL conditions. Overall, the equation of Schoklitsch predicted well the measured bedload data for eight of 22 streams, and the Bagnold equation predicted the measured data in seven streams.     

Lexically scoped distribution: what you see is what you get

We define a lexically scoped, asynchronous and distributed π-calculus, with local communication and process migration. This calculus adopts the network-awareness principle for distributed programming and follows a simple model of distribution for mobile calculi: a lexical scope discipline combines static scoping with dynamic linking, associating channels to a fixed site throughout computation. This discipline provides for both remote invocation and process migration. A simple type system is a straightforward extension of that of the π-calculus, adapted to take into account the lexical scope of channels. An equivalence law captures the essence of this model: a process behavior depends on the channels it uses, not on where it runs.     

Probabilistic Wind Farms Generation Model for Reliability Studies Applied to Brazilian Sites

This paper presents a computer model for the probabilistic representation of wind farms generation for reliability studies, which can provide an annual estimation of energy production and calculate several performance indexes. The model combines the stochastic characteristics of wind speed with the operational information of the turbines, such as the failure and repair rates, representing the wind farm by a Markov process. The simulations are made with real time series of wind speed of several Brazilian regions and actual turbine models. The influence of some wind farm and installation site characteristics on the results are evaluated, such as the wind speed statistical clustering technique, the number and type of the turbines, and the failure and repair rates. The results obtained reproduce successfully the behavior of the components considered in the model     

Simulation-based sequential analysis of Markov switching stochastic volatility models

We propose a simulation-based algorithm for inference in stochastic volatility models with possible regime switching in which the regime state is governed by a first-order Markov process. Using auxiliary particle filters we developed a strategy to sequentially learn about states and parameters of the model. The methodology is tested against a synthetic time series and validated with a real financial time series: the IBOVESPA stock index (São Paulo Stock Exchange).