Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory

Molecular dynamics simulations are adopted to calculate the equation of state characteristic parameters P*, rho*, and T* of isotactic polypropylene (iPP) and poly(ethylene-co-octene) (PEOC), which can be further used in the Sanchez-Lacombe lattice fluid theory (SLLFT) to describe the respective physical properties. The calculated T* is a function of the temperature, which was also found in the literature. To solve this problem, we propose a Boltzmann fitting of the data and obtain T* at the high-temperature limit. With these characteristic parameters, the pressure-volume-temperature (PVT) data of iPP and PEOC are predicted by the SLLFT equation of state. To justify the correctness of our results, we also obtain the PVT data for iPP and PEOC by experiments. Good agreement is found between the two sets of data. By integrating the Euler-Lagrange equation and the Cahn-Hilliard relation, we predict the density profiles and the surface tensions for iPP and PEOC, respectively. Furthermore, a recursive method is proposed to obtain the characteristic interaction energy parameter between iPP and PEOC. This method, which does not require fitting to the experimental phase equilibrium data, suggests an alternative way to predict the phase diagrams that are not easily obtained in experiments.

Synthesis, crystal structure, and density of (W1-xAlx)C

A new solid solution system of Al in WC, with the stoichiometry of (W1-xAlx)C (x = 0.10, 0.25, 0.50, 0.75, 0.86), has been synthesized by a solid-state reaction between W1-xAlx alloys and carbon at around 1673 K in vacuum. Environment scanning electron microscope, energy- dispersive analysis of X-ray, X-ray photoelectron spectroscopy, and inductively coupled plasma analyses are used to certify the formation of the products. The mechanism of the solid-state reaction is also discussed. (W1-xAlx)C is identified to crystallize in the hexagonal space group P6m2 (No. 187) and belongs to the WC structure type. The atoms of W and Al occupy the same lattice site (la site) in the cell of (W1-xAlx)C. The cell parameters for each specimen in the phase of W-AI-C are quite close to that of WC, while their densities are far lower than that of WC.

On the equation of state and atomic mean square displacement of crystals

We have presented a Green's function method for the calculation of the atomic mean square displacement (MSD) for an anharmonic Hamil toni an . This method effectively sums a whole class of anharmonic contributions to MSD in the perturbation expansion in the high temperature limit. Using this formalism we have calculated the MSD for a nearest neighbour fcc Lennard Jones solid. The results show an improvement over the lowest order perturbation theory results, the difference with Monte Carlo calculations at temperatures close to melting is reduced from 11% to 3%. We also calculated the MSD for the Alkali metals Nat K/ Cs where a sixth neighbour interaction potential derived from the pseudopotential theory was employed in the calculations. The MSD by this method increases by 2.5% to 3.5% over the respective perturbation theory results. The MSD was calculated for Aluminum where different pseudopotential functions and a phenomenological Morse potential were used. The results show that the pseudopotentials provide better agreement with experimental data than the Morse potential. An excellent agreement with experiment over the whole temperature range is achieved with the Harrison modified point-ion pseudopotential with Hubbard-Sham screening function. We have calculated the thermodynamic properties of solid Kr by minimizing the total energy consisting of static and vibrational components, employing different schemes: The quasiharmonic theory (QH), ).2 and).4 perturbation theory, all terms up to 0 ().4) of the improved self consistent phonon theory (ISC), the ring diagrams up to o ().4) (RING), the iteration scheme (ITER) derived from the Greens's function method and a scheme consisting of ITER plus the remaining contributions of 0 ().4) which are not included in ITER which we call E(FULL). We have calculated the lattice constant, the volume expansion, the isothermal and adiabatic bulk modulus, the specific heat at constant volume and at constant pressure, and the Gruneisen parameter from two different potential functions: Lennard-Jones and Aziz. The Aziz potential gives generally a better agreement with experimental data than the LJ potential for the QH, ).2, ).4 and E(FULL) schemes. When only a partial sum of the).4 diagrams is used in the calculations (e.g. RING and ISC) the LJ results are in better agreement with experiment. The iteration scheme brings a definitive improvement over the).2 PT for both potentials.

On the total energy of two-electron atoms

Using the Multi-Configuration Dirac-Fock (MCDF) method we calculate with 9 configuration state functions the correlation energy as well as the total energy of the lowest J = 0 ground state of all two-electron systems from H- to Thorium (Z = 90). A comparison with experimental data, which are available only in the low Z region, shows a very good agreement.

Understanding mixing efficiency in the oceans. Do the nonlinearities of the equation of state matter?

There exist two central measures of turbulent mixing in turbulent stratified fluids that are both caused by molecular diffusion: 1) the dissipation rate D(APE) of available potential energy APE; 2) the turbulent rate of change Wr, turbulent of background gravitational potential energy GPEr. So far, these two quantities have often been regarded as the same energy conversion, namely the irreversible conversion of APE into GPEr, owing to the well known exact equality D(APE)=Wr, turbulent for a Boussinesq fluid with a linear equation of state. Recently, however, Tailleux (2009) pointed out that the above equality no longer holds for a thermally-stratified compressible, with the ratio ξ=Wr, turbulent/D(APE) being generally lower than unity and sometimes even negative for water or seawater, and argued that D(APE) and Wr, turbulent actually represent two distinct types of energy conversion, respectively the dissipation of APE into one particular subcomponent of internal energy called the "dead" internal energy IE0, and the conversion between GPEr and a different subcomponent of internal energy called "exergy" IEexergy. In this paper, the behaviour of the ratio ξ is examined for different stratifications having all the same buoyancy frequency N vertical profile, but different vertical profiles of the parameter Υ=α P/(ρCp), where α is the thermal expansion coefficient, P the hydrostatic pressure, ρ the density, and Cp the specific heat capacity at constant pressure, the equation of state being that for seawater for different particular constant values of salinity. It is found that ξ and Wr, turbulent depend critically on the sign and magnitude of dΥ/dz, in contrast with D(APE), which appears largely unaffected by the latter. These results have important consequences for how the mixing efficiency should be defined and measured in practice, which are discussed.

Productivity and optimum plant density of pigeonpea in different environments in Tanzania

The objective of the present study was to determine the optimum plant density of four pigeonpea genotypes, representing early, medium and late maturing types, grown in five contrasting environments in Tanzania. ICPL 86005 (early), Kat 50/3 and QP 37 (medium) and Local (late) were grown at four plant densities (40 000-320 000 plants/ha) in irrigated and rainfed conditions at Ilonga and under rainfed conditions at Kibaha, Selian and Ismani. At maturity, total above-ground biomass and seed yield (SY) were measured. The highest yields were obtained in the irrigated experiment at Ilonga, where the medium/late genotypes produced 25 t biomass/ha and 5 center dot 6 t seed/ha. The lowest SY were at Kibaha, 0 58 to 1 center dot 76 t/ha, where a severe drought occurred. In nearly all cases the response to density was linear or asymptotic. The response of ICPL 86005 was significantly different from the other three genotypes. The optimum density for SY varied from 37 000 to 227 000 plants/ha in ICPL 86005, compared with 3000 to 101000 plants/ha in the medium/late genotypes. The highest optimum density was at Selian and Ismani and the lowest at Ilonga and Kibaha, where drought occurred. Optimum densities therefore varied greatly with genotype (duration) and environment, and this variation needs to be considered when planning trials.

Estimating Lorenz's reference state in an ocean with a nonlinear equation of state for seawater

The study of the mechanical energy budget of the oceans using Lorenz available potential energy (APE) theory is based on knowledge of the adiabatically re-arranged Lorenz reference state of minimum potential energy. The compressible and nonlinear character of the equation of state for seawater has been thought to cause the reference state to be ill-defined, casting doubt on the usefulness of APE theory for investigating ocean energetics under realistic conditions. Using a method based on the volume frequency distribution of parcels as a function of temperature and salinity in the context of the seawater Boussinesq approximation, which we illustrate using climatological data, we show that compressibility effects are in fact minor. The reference state can be regarded as a well defined one-dimensional function of depth, which forms a surface in temperature, salinity and density space between the surface and the bottom of the ocean. For a very small proportion of water masses, this surface can be multivalued and water parcels can have up to two statically stable levels in the reference density profile, of which the shallowest is energetically more accessible. Classifying parcels from the surface to the bottom gives a different reference density profile than classifying in the opposite direction. However, this difference is negligible. We show that the reference state obtained by standard sorting methods is equivalent, though computationally more expensive, to the volume frequency distribution approach. The approach we present can be applied systematically and in a computationally efficient manner to investigate the APE budget of the ocean circulation using models or climatological data.

STRUCTURE OF THE SHRUB-ARBOREAL COMPONENT OF AN ATLANTIC FOREST FRAGMENT ON A HILLOCK IN THE CENTRAL LOWLAND OF RIO DE JANEIRO, BRAZIL

The present study describes and evaluates the horizontal and vertical structures of a lowland forest fragment on a hillock in the municipality of Silva Jardim, Rio de Janeiro State, Brazil (22 degrees 31`56 `` S and 42 degrees 20`46 `` W). Twenty plots (10x2m) totaling 0.5ha were laid out following the slope grade using DBH >= 5cm as the inclusion criterion. A total of 734 individuals were encountered, yielding a total density of 1468 ind./ha and a total basal area of 10783m(2). The richness values (129 species/41 families), Shannon-Wiener diversity (4.22) and equitability (0.87) indices indicated an accentuated floristic heterogeneity and low ecological dominance. Lauraceae, Myrtaceae, Fabaceae and Euphorbiaceae showed the greatest species richness, corroborating other studies that indicated these species as the most representative of Atlantic Forest areas in southeastern Brazil. The species with the greatest importance values (VI) were Aparisthmium cordatum, Guapira opposita, Lacistema pubescens, Xylopia sericea, Tapirira guianensis and Piptocarpha macropoda. The high diversity observed was influenced by earlier anthropogenic actions and by the current successional stage. The forest fragment studied demonstrated closer floristic similarity to areas inventoried in a close-by biological reserve than to fragments dispersed throughout the coastal plain. Similarities in soil type, degree of soil saturation and use-history of forest resources all support these relationships. The fragmented physiognomy of the central lowland in this region and the use-history of the landscape make these small remnant forest areas important in terms of establishing strategies for landscape restoration and species conservation.

Continuous and gradual photo-activation methods: influence on degree of conversion and crosslink density of composite resins

Thermal properties and degree of conversion (DC%) of two composite resins (microhybrid and nanocomposite) and two photo-activation methods (continuous and gradual) displayed by the light-emitting diode (LED) light-curing units (LCUs) were investigated in this study. Differential scanning calorimetry (DSC) thermal analysis technique was used to investigate the glass transition temperature (T(g)) and degradation temperature. The DC% was determined by Fourier transform infrared spectroscopy (FT-IR). The results showed that the microhybrid composite resin presented the highest T(g) and degradation temperature values, i.e., the best thermal stability. Gradual photo-activation methods showed higher or similar T(g) and degradation temperature values when compared to continuous method. The Elipar Freelight 2 (TM) LCU showed the lowest T(g) values. With respect to the DC%, the photo-activation method did not influence the final conversion of composite resins. However, Elipar Freelight 2 (TM) LCU and microhybrid resin showed the lowest DC% values. Thus, the presented results suggest that gradual method photo-activation with LED LCUs provides adequate degree of conversion without promoting changes in the polymer chain of composite resins. However, the thermal properties and final conversion of composite resins can be influenced by the kind of composite resin and LCU.

Hydrodynamism and its influence on the density of the decorator crab Microphrys bicornutus (Mithracidae) on intertidal rocky shores from a subtropical region

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

Femur Mineral Density of Broilers with Femoral Degeneration Fed High Nutritional Density Diets

A study was carried out in the experimental facilities of FMVZ/UNESP-Botucatu, with the aim of following-up the development and the incidence of femoral degeneration (FD). A total of 305 one-day-old male broilers were housed in six pens of 5m(2) each. A completely randomized experimental design, with 3 treatments (T1-traditional nutritional density diet; T2-high nutritional density diet) of 3 replicates each was applied. Femoral head of the broilers were submitted to gross examination at 0, 7, 14, 21, 28, 35, and 42 days of aged. At 42 days of age, 60 birds (30 per treatment) were submitted to the Veterinary Hospital of FMVZ to determine bone mineral density by radiography. Birds were then sacrificed for gross examination of the legs, and FD scoring. Five legs per treatment within each FD score were submitted to computed tomography for femur head integrity and bone mineral density. Treatments did not influence FD incidence, and the first gross FD lesions appeared when birds were 28 days old. It was concluded that radiographic optical densitometry and computed tomography are efficient methods to evaluate femoral degeneration, and both techniques expressed the same profile. In addition, using radiographic optical densitometry and computed tomography, these results also allowed us to establish bone mineral density value ranges within each gross FD score. These finding may provide an excellent non-invasive tool to describe femoral degeneration.

Possible causes of spatial variability in Diatraea saccharalis Fabr. (Lep., Crambidae) and its parasitoid populations in sugarcane fields in Brazil

Based on the large data set stored in some sugarcane mills regarding the biological control programme of Diatraea saccharalis using the parasitoids Cotesia flavipes and tachinid flies, the aim of the present study was to determine whether sugarcane varieties, number of cuts and plant ages are major determinants in promoting spatial variability in D. saccharalis, C. flavipes and tachinid fly populations in sugarcane fields in the state of São Paulo (Brazil). The data set used to support this study was provided by the Sao Joao and Barra sugarcane mills. Coefficient of variation was adopted as a measure of the spatial variability of population density. Spatial variability was estimated for the total density of D. saecharalis (parasitized + unparasitized larvae), and also for D. saccharalis larvae parasitized by tachinids and by C. flavipes. Statistical analysis revealed that the spatial variation in D. saccharalis populations was influenced by the number of cuts and by plant ages in the Barra and Sao Joao Mills, respectively. Similar results were obtained for D. saccharalis larvae parasitized by tachinids; however, in the Sao Joao Mill, the spatial variability of these populations was also influenced by the different number of varieties. Finally, considering D. saccharalis larvae parasitized by C. flavipes, no significant regressions with any of the three categories were observed for both sugarcane mills. The multitrophic implications for this agricultural system are also discussed.

Transport properties and equation of state of quark-nuclear matter

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

Isoflavone-supplemented soy yoghurt associated with resistive physical exercise increase bone mineral density of ovariectomized rats

Objective: To determine the effects produced by the ingestion of a fermented soy product (soy yoghurt), supplemented with isoflavones and associated with a resistive exercise program, on the bone metabolism of mature ovariectomized (Ovx) and sham-ovariectomized (sham-Ovx) rats.Methods: A total of 56 rats were used. They were divided into 2 sedentary control groups, the Ovx control group (C-Ovx) and the sham-Ovx control group (C-Sovx), each with 7 sedentary animals, and 2 treated groups, Ovx and sham-Ovx, with 21 animals each. These two treated groups were subdivided into three subgroups of seven animals each, which received the following treatments: consuming the soy yoghurt + sedentary, only subjected to resistive exercise, and consuming the soy yoghurt + resistive exercise. Both the program of resistive exercise and the consumption of soy yoghurt (at 3 mL/(kg body weight day)) continued for 12 weeks. The soy yoghurt was supplemented with isoflavones at 50 mg/100 g of product. The animals were sacrificed and their right-side femurs and tibias removed and assessed for bone mineral density (BMD). The alkaline phosphatase activity (AP) was determined in the blood serum.Results: There was a significant increase in both femur and tibia BMD values and in serum alkaline phosphatase activity in all the treated subgroups, compared with the control groups (p < 0.05).Conclusion: the ingestion of the soy yoghurt supplemented with isoflavones was capable of preventing a loss of bone mass in Ovx rats and of increasing bone mass in sham rats, whilst the resistive exercise program was effective in augmenting the bone mass in sham and Ovx rats. (c) 2007 Elsevier B.V.. All rights reserved.

Digital radiographic evaluation of optical density of porcelains used for fabrication of inlay/onlay prosthesis

The purpose of this article was to compare the mean value of optical density of four porcelains commonly used for fabrication of inlay/ onlay prostheses using direct digital radiograph. The sample consisted of 20 2-mm thick porcelain specimens (measured by digital pachymeter): Empress (Ivoclair), Simbios (Degussa), Vita Omega 900 and Vitadur Alpha (Vita Zahnfabrik). The values of optical density of the specimens were expressed in millimeters aluminum equivalent (mm eq Al). The samples were X-rayed using two charge coupled devices (CCD) - RVG (Trophy) - Visualix (Gendex) and a phosphor plate system - Digora (Soredex). The optical density reading was performed with Image Tool 1.28 in a total of 110 measurements. Statistical analysis showed that there were statistically significant differences in all materials studied (p < 0.05) regardless of the radiographic system used. The highest optical density value was found for Omega 900 (1.8988 mmeqAl - Visualix - Gendex) and the lowest for Vitadur Alpha (0.8647 - Visualix - Gendex). Thus, the material presenting the highest degree of optical density was Omega 900, Empress and Simbios presented intermediate optical density values, Vitadur Alpha presented the lowest value, and the optical density of porcelains was not influenced by the digital radiography systems.