Minimum cycle cover and Chinese postman problems on mixed graphs with bounded tree-width

Let M = (V, E, A) be a mixed graph with vertex set V, edge set E and arc set A. A cycle cover of M is a family C = {C(1), ... , C(k)} of cycles of M such that each edge/arc of M belongs to at least one cycle in C. The weight of C is Sigma(k)(i=1) vertical bar C(i)vertical bar. The minimum cycle cover problem is the following: given a strongly connected mixed graph M without bridges, find a cycle cover of M with weight as small as possible. The Chinese postman problem is: given a strongly connected mixed graph M, find a minimum length closed walk using all edges and arcs of M. These problems are NP-hard. We show that they can be solved in polynomial time if M has bounded tree-width. (C) 2008 Elsevier B.V. All rights reserved.

Deciphering the role of the electrostatic interactions in the alpha-tropomyosin head-to-tail complex

Skeletal alpha-tropomyosin (Tm) is a dimeric coiled-coil protein that forms linear assemblies under low ionic strength conditions in vitro through head-to-tail interactions. A previously published NMR structure of the Tin head-to-tail complex revealed that it is formed by the insertion of the N-terminal coiled-coil of one molecule into a cleft formed by the separation of the helices at the C-terminus of a second molecule. To evaluate the contribution of charged residues to complex stability, we employed single and double-mutant Tm fragments in which specific charged residues were changed to alanine in head-to-tail binding assays, and the effects of the mutations were analyzed by thermodynamic double-mutant cycles and protein-protein docking. The results show that residues K5, K7, and D280 are essential to the stability of the complex. Though D2, K6, D275, and H276 are exposed to the solvent and do not participate in intermolecular contacts in the NMR structure, they may contribute to head-to-tail complex stability by modulating the stability of the helices at the Tm termini.

Dinuclear Azide-Bridged Copper(II) Complex as Building Block for the Assembly of a 2D-Supramolecular Array

A novel Schiff base-copper(II) complex [Cu(2)L(2)(N(3))(2)](ClO(4))(2) 1, where L = (4-imidazolyl)ethylene-2-amino-1-ethylpyridine (apyhist), containing azide-bridges between adjacent copper ions in a dinuclear arrangement was isolated and characterized both in the solid state and in solution by X-ray crystallography and different spectroscopic techniques. Azide binding constants were estimated from titrations of the precursor [CuL(H(2)O)(2)](2+) solutions with sodium azide, giving rise to the azido-bridged species, [Cu(2)L(2)(N(3))(2)](2+). Raman spectra showed asymmetric stretching band at 2060 cm(-1), indicating the presence of azido ligands with a symmetric mu(1,) (1) binding geometry. EPA spectra, in frozen methanol/water solutions at 77 K, exhibited characteristic features of copper centers in tetragonal pyramidal coordination geometry, exhibiting magnetic interactions between them. Further, in solid state, two different values for magnetic coupling in this species were obtained, J/k = -(5.14 +/- 0.02) cm(-1) attributed to the mu(1, 1) azide-bridge mode, and J`z`/k = -(2.94 +/- 0.11) cm(-1) for the interaction between dinuclear moieties via water/perchorate bridges. Finally, an attempt was made to correlate structure and magnetic data for this dinuclear asymmetric end-on azido bridged-copper(II) 1 complex with those of another correlated dinuclear system, complex [Cu(2)L(2)Cl(2)](ClO(4))(2) 2, containing the same tridentate diimine ligand, but with chloro-bridged groups between the copper centres.

Picosecond Dynamics of the Prototropic Reactions of 7-Hydroxyflavylium Photoacids Anchored at an Anionic Micellar Surface

Three water-insoluble, micelle-anchored flavylium salts, 7-hydroxy-3-octyl-flavylium chloride, 4`-hexyl-7-hydroxyflavylium chloride, and 6-hexyl-7-hydroxy-4-methyl-flavylium chloride, have been employed to probe excited-state prototropic reactions in micellar sodium dodecyl sulfate (SDS). In SDS micelles, the fluorescence decays of these three flavylium salts are tetraexponential functions in the pH range from 1.0 to 4.6 at temperatures from 293 to 318 K. The four components of the decays are assigned to Four kinetically coupled excited species in the micelle: specifically, promptly deprotonable (AH(+)*) and nonpromptly deprotonable (AH(h)(+)*) orientations of the acid in the micelle. the base-proton geminate pair (A*center dot center dot center dot H(+)), and the free conjugate base (A*). The initial prompt deprotonation to form the germinate pair occurs at essentially the same rate (k(d) similar to 6-7 x 10(10) s(-1)) for all three photoacids. Recombination of the germinate pair is similar to 3-fold faster than the rate of proton escape from the pair (k(rec) similar to 3 x 10(10) s(-1) and k(diss) similar to 1 x 10(10) s(-1)), corresponding to an intrinsic recombination efficiency of the pair of similar to 75%. Finally, the reprotonation of the short-lived free A* (200-350 ps, depending oil the photoacid) has two components, only one of which depends oil the proton concentration in the intermicellar aqueous phase. Ultrafast transfer of the proton to water and substantial compartmentalization of the photogenerated proton at the micelle surface Oil the picosecond time scale strongly suggest preferential transfer of the proton to preformed hydrogen-bonded water bridges between the photoacid and the anionic headgroups. This localizes the proton in the vicinity of the excited base much more efficiently than ill bulk water, resulting ill the predominance of geminate re reprotonation at the micelle surface.

Isomers on the [H, S(2), Cl] potential energy surface: A high level investigation

This study reports a systematic state-of-the-art characterization of new sulfur-chlorine species on the [H, S(2), Cl] potential energy surface. Coupled cluster theory singles and doubles with perturbative contributions of connected triples, using the series of correlation consistent basis sets with extrapolations to the complete basis set limit (CBS), were employed to quantify the energetic quantities involved in the isomerization processes on this surface. The structures and vibrational frequencies are unique for some species and represent the most accurate investigation to date. These molecules are potentially a new route of coupling the sulfur and chlorine chemistries in the atmosphere, and conditions of high concentration of H(2)S (HS) like in volcanic eruptions might contribute to their formation. Also an assessment of the MP2/CBS approach relative to CCSD(T)/CBS provides insights on the expected performance of MP2/CBS on the characterization of polysulfides, and also of more complex systems containing disulfide bridges. (C) 2009 Elsevier B.V. All rights reserved.

SYNTHESIS, CHARACTERIZATION AND THERMAL ANALYSIS OF 1:1 AND 2:3 LANTHANIDE(III) CITRATES

The synthesis and characterization of lanthanide(III) citrates with stoichiometries 1:1 and 2:3; [LnL center dot xH(2)O] and [Ln(2)(LH)(3)center dot 2H(2)O], Ln=La, Ce, Pr, Nd, Sm and Eu are reported. L stands for (C6O7H5)(3-) and LH for (C6O7H6)(2-). Infrared absorption spectra of both series evidence coordination of carboxylate groups through symmetric bridges or chelation. X-ray powder patterns show the amorphous character of [LnL center dot xH(2)O]. The compounds [Ln(2)LH(3)center dot 2H(2)O] are crystalline and isomorphous. Emission spectra of Eu compounds suggest C-2v symmetry for the coordination polyhedron of [LnL center dot xH(2)O] and C-4v for [Ln(2)(LH)(3)center dot 2H(2)O]. Thermal analyses (TG-DTG-DTA) were carried out for both series. The thermal analysis patterns of the two series are quite different and both fit in a 4-step model of thermal decomposition, with lanthanide oxides as final products.

New Molecular Species of Potential Interest to Atmospheric Chemistry: Isomers on the [H, S(2), Br] Potential Energy Surface

This work reports a state-of-the-art theoretical characterization of four new sulfur-bromine species and five transition states on the [H, S(2), Br] potential energy surface. Our highest level theoretical approach employed the method coupled cluster singles and doubles with perturbative contributions of connected triples, CCSD(T), along with the series of correlation-consistent basis sets and with extrapolation to the complete basis set (CBS) limit in the optimization of the geometrical parameters and to quantify the energetic quantities. The structural and vibrational frequencies here reported are unique and represent the most accurate investigation to date of these species. The global minimum corresponds to a skewed structure HSSBr with a disulfide bond; this is followed by a pyramidal-like structure, SSHBr, 18.85 kcal/mol above the minimum. Much higher in energy, we found another skewed structure, HSBrS (50.29 kcal/mol), with one S-Br dative-type bond, and another pyramidal-like one, HBrSS (109.80 kcal/mol), with two S-Br dative-type bonds. The interconversion of HSSBr into SSHBr can occur via a transfer of either the hydrogen or the bromine atom but involves a very high barrier of about 43 kcal/mol. These molecules are potentially a new route of coupling the sulfur and bromine chemistry in the atmosphere, and conditions of high concentration of H(2)S like in volcanic eruptions might contribute to their formation. We note that HSSBr can act as a reservoir molecule for the reaction between the radicals HSS and Br. Also, an assessment of the methods DFT/B3LYP/CBS and MP2/CBS relative to CCSD(T)/CBS provides insights on the expected performance of these methods on the characterization of polysulfides and also of more complex systems containing disulfide bridges.

A novel nanostructured composite formed by interaction of copper octa(3-aminopropyl)octasilsesquioxane with azide ligands: Preparation, characterization and a voltammetric application

This study presents the preparation, characterization and application of copper octa(3-aminopropyl)octasilsesquioxane following its subsequent reaction with azide ions (ASCA). The precursor (AC) and the novel compound (ASCA) were characterized by Fourier transform infrared spectra (FTIR), nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), scanning electronic microscopy (SEM), X-ray diffraction (XRD), Thermogravimetric analyses and voltammetric technique. The cyclic voltammogram of the modified graphite paste electrode with ASCA (GPE-ASCA), showed one redox couple with formal potential (E(1/2)(ox)) = 0.30 V and an irreversible process at 1.1 V (vs. Ag/AgCl; NaCl 1.0 M; v = 20 mV s(-1)). The material is very sensitive to nitrite concentrations. The modified graphite paste electrode (GPE-ASCA) gives a linear range from 1.0 x 10(-4) to 4.0 x 10(-3) mol L(-1) for the determination of nitrite, with a detection limit of 2.1 x 10(-4) mol L(-1) and the amperometric sensitivity of 8.04 mA/mol L(-1). (C) 2010 Elsevier Ltd. All rights reserved.

Identifiering av parametrar till ackumulatortanken Solus1050 från consolar - en metodbeskrivning

This report describes the work done creating a computer model of a kombi tank from Consolar. The model was created with Presim/Trnsys and Fittrn and DF were used to identify the parameters. Measurements were carried out and were used to identify the values of the parameters in the model. The identifications were first done for every circuit separately. After that, all parameters are normally identified together using all the measurements. Finally the model should be compared with other measurements, preferable realistic ones. The two last steps have not yet been carried out, because of problems finding a good model for the domestic hot water circuit.The model of the domestic hot water circuit give relatively good results for low flows at 5 l/min, but is not good for higher flows. In the report suggestions for improving the model are given. However, there was not enough time to test this within the project as much time was spent trying to solve problems with the model crashing. Suggestions for improving the model for the domestic circuit are given in chapter 4.4. The improved equations that are to be used in the improved model are given by equation 4.18, 4.19 and 4.22.Also for the boiler circuit and the solar circuit there are improvements that can be done. The model presented here has a few shortcomings, but with some extra work, an improved model can be created. In the attachment (Bilaga 1) is a description of the used model and all the identified parameters.A qualitative assessment of the store was also performed based on the measurements and the modelling carried out. The following summary of this can be given: Hot Water PreparationThe principle for controlling the flow on the primary side seems to work well in order to achieve good stratification. Temperatures in the bottom of the store after a short use of hot water, at a coldwater temperature of 12°C, was around 28-30°C. This was almost independent of the temperature in the store and the DHW-flow.The measured UA-values of the heat exchangers are not very reliable, but indicates that the heat transfer rates are much better than for the Conus 500, and in the same range as for other stores tested at SERC.The function of the mixing valve is not perfect (see diagram 4.3, where Tout1 is the outlet hot water temperature, and Tdhwo and Tdhw1 is the inlet temperature to the hot and cold side of the valve respectively). The outlet temperature varies a lot with different temperatures in the storage and is going down from 61°C to 47°C before the cold port is fully closed. This gives a problem to find a suitable temperature setting and gives also a risk that the auxiliary heating is increased instead of the set temperature of the valve, when the hot water temperature is to low.Collector circuitThe UA-value of the collector heat exchanger is much higher than the value for Conus 500, and in the same range as the heat exchangers in other stores tested at SERC.Boiler circuitThe valve in the boiler circuit is used to supply water from the boiler at two different heights, depending on the temperature of the water. At temperatures from the boiler above 58.2°C, all the water is injected to the upper inlet. At temperatures below 53.9°C all the water is injected to the lower inlet. At 56°C the water flow is equally divided between the two inlets. Detailed studies of the behaviour at the upper inlet shows that better accuracy of the model would have been achieved using three double ports in the model instead of two. The shape of the upper inlet makes turbulence, that could be modelled using two different inlets. Heat lossesThe heat losses per m3 are much smaller for the Solus 1050, than for the Conus 500 Storage. However, they are higher than those for some good stores tested at SERC. The pipes that are penetrating the insulation give air leakage and cold bridges, which could be a major part of the losses from the storage. The identified losses from the bottom of the storage are exceptionally high, but have less importance for the heat losses, due to the lower temperatures in the bottom. High losses from the bottom can be caused by air leakage through the insulation at the pipe connections of the storage.

Nytt fordon för transport av bränsleflis : Slutrapport (STEM-projekt 22127-1)

Högskolan Dalarna har i samarbete med Naturbränsle i Mellansverige AB genomfört studier på ett nytt fordon för transport av skogsflis. Fordonet är försett med egen lastningsutrustning (kran och skopa), vilket innebär att flisskördaren kan tippa flisen direkt på marken eller på en i förväg utlagd duk (minskar risken för föroreningar i samband med lastning). Studier har också genomförts på transport av flis med lastväxlarfordon och container (traditionell metod) för att jämförelser skall kunna göras mellan de olika fordonstyperna. Studierna har finansie¬rats via anslag från Statens Energimyndighet och via ”naturabidrag” från deltagande företag.Studierna visar att det nya transportfordonet är ett bättre alternativ än de traditionella last¬växlarfordonen på större objekt med långa transportavstånd. Dessutom pekar studien på att det är sannolikt är bättre även på små objekt under förutsättning att flisningskostnaden kan hållas på en rimlig nivå. Studierna visar också att det bör finnas en viss utvecklingspotential på det nya fordonet (teknik- och metodutveckling), varför det bedöms kunna konkurrera med lastväxlarfordonen även på andra typer av objekt.Jämfört med de traditionella lastväxlarfordonen har det nya fordonet bl.a. följande fördelar:•Transportarbetet blir lättare att planera i och med att beroendeförhållandet mellan in¬blandade maskiner och fordon för flisproduktion och transport upphör.••Risken för störningar i transportflödet minskar.•Miljövinsterna blir större jämfört med lastväxlarfordon som måste ställa ut tomma con¬tainrar innan flisningen kan påbörjas.•Det finns inget behov av lastmaskiner på terminalerna.•Flis kan mellanlagras i skogen.Till nackdelarna med det nya fordonet hör bl.a. följande:•Framkomligheten är något sämre än för lastväxlarfordon på mycket smala och kurviga skogsbilvägar.•Det finns en viss risk för att föroreningar följer med vid lastning av fordonet. Studies were carried out on a new vehicle for transport of fuel chips from the forest. The vehicle was equipped with a crane and a bucket meaning that the chipper may tip the fuel chips right on the ground or on a mat (vira from wood processing industry) to prevent from dirt such as sand and stones when loading. Studies were also carried out on traditional main hauling with transport bins. Transport speed was the same for all vehicles except for the new self-loader on forest roads with lower quality.The studies show that the new system probably is a better alternative on large sites with long transport distances and on sites with only little parking place for transport bins. It is also likely that the new vehicle may be used on very small sites if they are close to each other and if moving cost for the chipper is low.The studies show that the new vehicle has the following advantages:•Transport and other work may be planned in a better way leading to that stress de¬creases.•Dependence between chipper operators and truck drivers decreases.•The risk for disturbances in transport flow decreases.•Environment benefits compared to traditional system with higher traffic intensity (less exhaust gases and lower stress on roads and bridges).•No need for loading machines on terminals.•Easier to store fuel chips on landing.

Modified Fixed Effects Estimation of Technical Inefficiency

We consider method of moment fixed effects (FE) estimation of technical inefficiency. When N, the number of cross sectional observations, is large it ispossible to obtain consistent central moments of the population distribution of the inefficiencies. It is well-known that the traditional FE estimator may be seriously upward biased when N is large and T, the number of time observations, is small. Based on the second central moment and a single parameter distributional assumption on the inefficiencies, we obtain unbiased technical inefficiencies in large N settings. The proposed methodology bridges traditional FE and maximum likelihood estimation – bias is reduced without the random effects assumption.

Análise dinâmica de vigas assimétricas em curva com parede fina e aberta submetidas a ação de carga móveis

Fundamentalmente, o presente trabalho faz uma análise elástica linear de pontes ou vigas curvas assimétricas de seção transversal aberta e de parede fina, com propriedades físicas, geométricas e raio de curvatura constantes ao longo do eixo baricêntrico. Para tanto, utilizaram-se as equações diferenciais de VLASOV considerando o acoplamento entre as deformações nas direções vertical, transversal, axial de torcão nal. Na solução do sistema de quatro equações com derivadas parciais foi utilizado um apropriado método numérico de integração (Diferenças Finitas Centrais). A análise divide-se, basicamente, em dois tipos: análise DINÂMICA e ESTATICA. Ambas são utilizadas também na determinação do coeficiente de impacto (C.M.D.). A primeira refere-se tanto na determinação das características dinâmicas básicas (frequências naturais e respectivos modos de vibração), como também na determinação da resposta dinâmica da viga, em tensões e deformações, para cargas móveis arbitrárias. Vigas com qualquer combinação das condições de contorno, incluindo bordos rotulados e engastados nas três direções de flexão e na torção, são consideradas. 0s resultados da análise teórica, obtidos pela aplicação de programas computacionais implementados em microcomputador (análise estática) e no computador B-6700 (análise dinâmica), são comparados tanto com os da bibliografia técnica como também com resultados experimentais, apresentando boa correlação.

Relational value creation and appropriation in buyer supplier relationships

his paper bridges the gap between the buyer-supplier literature and the definition of competitive advantage as value creation found in the strategic management literature. This study proposes and tests an integrative definition of the relational value that is created and appropriated in a dyad

Analysis an development of a prototype based on media wiki and semantic media wiki integrated with a design modeling that allows modeling of organizations based on demo

In a world where organizations are ever more complex the need for the knowledge of the organizational self is a growing necessity. The DEMO methodology sets a goal in achieving the specification of the organizational self capturing the essence of the organization in way independent of its implementation and also coherent, consistent, complete, modular and objective. But having such organization self notion is of little meaning if this notion is not shared by the organization actors. To achieve this goal in a society that has grown attached to technology and where time is of utmost importance, using a tool such as a semantic Wikipedia may be the perfect way of making the information accessible. However, to establish DEMO methodology in such platform there is a need to create bridges between its modeling components and semantic Wikipedia. It’s in that aspect that our thesis focuses, trying to establish and implement, using a study case, the principles of a way of transforming the DEMO methodology diagrams in comprehensive pages on semantic Wikipedia but keeping them as abstract as possible to allow expansibility and generalization to all diagrams without losing any valuable information so that, if that is the wish, those diagrams may be recreated from the semantic pages and make this process a full cycle.

New metallomolecular wires based on carbon-rich bridging systems: a systematic study

This dissertation presents and discusses the preparation of molecular wires (MW) candidates that would then be probed for electron transfer properties. These wires are bridged by 1,4-diethynylbenzene derivatives with alkoxy side chains with palladium and ruthenium metal complex termini. Characterization of these compounds was performed by usual spectroscopic techniques like 1H, 13C{1H} and 31P{1H} NMR, MS, FTIR and UV-Vis as well as by cyclic voltammetry which allowed classifying the candidates in the Robin–Day system and determination of bridges side chain and length effects on electronic transport. Preparation of the 1,4-diethynylbenzene derivatives was done with synthetic pathways that relied heavily in palladium catalyzed cross-couplings (Sonogashira). A family of single ringed 1,4-diethynylbenzene ligands with different length alkoxy side chains (OCH3, OC2H5, OC7H15) was thus prepared allowing for the influence of these ring decorations to be assessed. The ruthenium binuclear rods showed communication between metal centres only when the shorter ligands were used whereas the longer Ru complexes showed only one redox pair in CV studies which is in agreement to non-communicating metal centres. Cyclic voltammetry studies show irreversible one wave processes for palladium dinuclear complexes, making these rods function as molecular insulators. Fluorescence decay studies performed on the prepared compounds (ligands and complexes) show a pattern of decreasing decay times upon coordination to the metal centres which can due to ligand charge redistribution upon coordination leading to non-radiative relaxation paths. Regarding the X-ray structures, two new ligand related structures were obtained as well as new structure for a palladium rod. The effect of the side chains was observed to be important to the wires’ electronic properties when comparing with the analogues without a side chain. The effect brought by longer chains is nevertheless almost negligible.