New approximation to the third-order density : application to the calculation of correlated multicenter indices

In this work we present the formulas for the calculation of exact three-center electron sharing indices (3c-ESI) and introduce two new approximate expressions for correlated wave functions. The 3c-ESI uses the third-order density, the diagonal of the third-order reduced density matrix, but the approximations suggested in this work only involve natural orbitals and occupancies. In addition, the first calculations of 3c-ESI using Valdemoro's, Nakatsuji's and Mazziotti's approximation for the third-order reduced density matrix are also presented for comparison. Our results on a test set of molecules, including 32 3c-ESI values, prove that the new approximation based on the cubic root of natural occupancies performs the best, yielding absolute errors below 0.07 and an average absolute error of 0.015. Furthemore, this approximation seems to be rather insensitive to the amount of electron correlation present in the system. This newly developed methodology provides a computational inexpensive method to calculate 3c-ESI from correlated wave functions and opens new avenues to approximate high-order reduced density matrices in other contexts, such as the contracted Schrödinger equation and the anti-Hermitian contracted Schrödinger equation

Concentrated Winding Multiphase Permanent Magnet Machine Design and Electromagnetic Properties – Case Axial Flux Machine

Concentrated winding permanent magnet machines and their electromagnetic properties are studied in this doctoral thesis. The thesis includes a number of main tasks related to the application of permanent magnets in concentrated winding open slot machines. Suitable analytical methods are required for the first design calculations of a new machine. Concentrated winding machines differ from conventional integral slot winding machines in such a way that adapted analytical calculation methods are needed. A simple analytical model for calculating the concentrated winding axial flux machines is provided. The next three main design tasks are discussed in more detail in the thesis. The magnetic length of the rotor surface magnet machines is studied, and it is shown that the traditional methods have to be modified also in this respect. An important topic in this study has been to evaluate and minimize the rotor permanent magnet Joule losses by using segmented magnets in the calculations and experiments. Determination of the magnetizing and leakage inductances for a concentrated winding machine and the torque production capability of concentrated winding machines with different pole pair numbers are studied, and the results are compared with the corresponding properties of integral slot winding machines. The thesis introduces a new practical permanent magnet motor type for industrial use. The special features of the machine are based on the option of using concentrated winding open slot constructions of permanent magnet synchronous machines in the normal speed ranges of industrial motors, for instance up to 3000 min-1, without excessive rotor losses. By applying the analytical equations and methods introduced in the thesis, a 37 kW 2400 min-1 12-slot 10-pole axial flux machine with rotor-surfacemounted magnets is designed. The performance of the designed motor is determined by experimental measurements and finite element calculations.

Is contextual-potentiated eating dependent on caloric density of food?

One experiment tested whether a specific context could elicit eating in rats as a result of Pavlovian conditioning and whether this effect depended on the caloric density of food. Thirty two deprived rats experienced two contexts. They had access to food in context A, but no food was available in context B. During conditioning, half of the animals received high density caloric food (HD groups) whereas the other half, low density caloric food (LD groups). Then, half of the rats in each type of food group was tested in context A and the other half in context B. The results demonstrated an effect of context conditioning only in HD groups. These findings suggest the relevance of both contextual conditioning and caloric density of food in eating behaviour. Implications for the aetiology of binge eating will be discussed.

A Theoretical investigation of a potential high energy density compound 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo[3.1.1.1(2,4)]octane

The B3LYP/6-31G (d) density functional theory (DFT) method was used to study molecular geometry, electronic structure, infrared spectrum (IR) and thermodynamic properties. Heat of formation (HOF) and calculated density were estimated to evaluate detonation properties using Kamlet-Jacobs equations. Thermal stability of 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo [3.1.1.1(2,4)]octane (TTTO) was investigated by calculating bond dissociation energy (BDE) at the unrestricted B3LYP/6-31G(d) level. Results showed the N-NO2 bond is a trigger bond during the thermolysis initiation process. The crystal structure obtained by molecular mechanics (MM) methods belongs to P2(1)/C space group, with cell parameters a = 8.239 Å, b = 8.079 Å, c = 16.860 Å, Z = 4 and r = 1.922 g cm-3. Both detonation velocity of 9.79 km s-1 and detonation pressure of 44.22 GPa performed similarly to CL-20. According to the quantitative standards of energetics and stability, TTTO essentially satisfies this requirement as a high energy density compound (HEDC).

Factors affecting density of airborne Gibberella zeae inoculum

Fusarium head blight (FHB) is a disease of increasing concern in the production of wheat (Triticum aestivum). This work studied some of the factors affecting the density of airborne Gibberella zeae inoculum. Spore samplers were placed at the edge of a field in order to observe spore deposition over a period of 45 days and nights in September and October, the period that coincides with wheat flowering. Gibberella zeae colonies were counted for each period and values transformed to relative density. A stepwise regression procedure was used to identify weather variables helpful in predicting spore cloud density. In general, a predominant night-time spore deposition was observed. Precipitation and daily mean relative humidity over 90% were the factors most hightly associated with peak events of spores in the air. Models for predicting spore cloud density simulated reasonably well with the fluctuation of airborne propagules during both night and day, with potential to be integrated into an FHB risk model framework.

Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data

Quantum Chemical calculations for group 14 elements of Periodic Table (C, Si, Ge, Sn, Pb) and their functional groups have been carried out using Density Functional Theory (DFT) based reactivity descriptors such as group electronegativities, hardness and softness. DFT calculations were performed for a large series of tetracoordinated Sn compounds of the CH3SnRR'X type, where X is a halogen and R and R' are alkyl, halogenated alkyl, alkoxy, or alkyl thio groups. The results were interpreted in terms of calculated electronegativity and hardness of the SnRR'X groups, applying a methodology previously developed by Geerlings and coworkers (J. Phys. Chem. 1993, 97, 1826). These calculations allowed to see the regularities concerning the influence of the nature of organic groups RR' and inorganic group X on electronegativities and hardness of the SnRR'X groups; in this case, it was found a very good correlation between the electronegativity of the fragment and experimental 119Sn chemical shifts, a property that sensitively reflects the change in the valence electronic structure of molecules. This work was complemented with the study of some compounds of the EX and ER types, where E= C, Si, Ge, Sn and R= CH3, H, which was performed to study the influence that the central atom has on the electronegativity and hardness of molecules, or whether these properties are mainly affected for the type of ligand bound to the central atom. All these calculations were performed using the B3PW91 functional together with the 6-311++G** basis set level for H, C, Si, Ge, F, Cl and Br atoms and the 3-21G for Sn and I atoms.

Modeling of water/steam circulation in Circulating Fluidized Bed boiler

A distinctive design feature of steam boiler with natural circulation is the presence of the steam drum which plays a role of the separator of vapor from the flow of water-and-steam mixture coming into steam drum from the furnace tubes. Steam drum with unheated downcomer tubes, deducing from it, and riser (screen/furnace tubes) inside the furnace is a closed circulation loop in which movement of water (downcomer tubes) and water-and-steam mixture (riser tubes) is organized. The movement of the working fluid is appears due to occurrence of the natural pressure, determined by the difference in hydrostatic pressure and the mass of water and water-and-steam mixtures in downcomer and riser tubes and called the driving pressure of the natural circulation: S drive = H steam (ρ down + ρ mix) g where: ρ down - density of water in downcomer tubes; ρ mix - density of water in riser tubes; H steam - height of steam content section; g - acceleration of gravity. In steam boilers with natural circulation the circulation rate is usually between 10 and 30. Thus, consumption of water in the circulation circuit “circulation rate times” more than steam output of the boiler. There are two aspects of the design of natural water circulation loops. One is to ensure a sufficient mass flux of circulating water to avoid burnout of evaporator tubes. The other is to avoid tube wall temperature fluctuation and tube vibration due to oscillation of circulation velocity. The design criteria are therefore reduced, in principle, to those of critical heat flux, critical flow rate for burnout, and flow instability. In practical design, however, the circulation velocity and the void fraction at the evaporator tube outlet are used as the design criteria (Seikan I., et. al., 1999). This study has been made with assumption that the heat flux in the furnace of the boiler even all the time. The target of the study was to define the circulation rate of the boiler, thus average heat flux do not change it. I would like to acknowledge professionals from “Foster Wheeler” company for good and comfortable cooperation.

White mold intensity on common bean in response to plant density, irrigation frequency, grass mulching, Trichoderma spp., and fungicide

The purpose of this study was to evaluate the efficiency of integrated managements on white mold control on common bean. Initially, in vitro testing was made to assess the antagonism of 11 Trichoderma isolates against Sclerotinia sclerotiorum and to investigate fungicides (fluazinam and procymidone) inhibitory effects on those fungi. In two field experiments the following combinations were tested: irrigation frequencies (seven or 14 days), plant densities (six or 12 plants per meter), and three disease controls (untreated control, fungicide or Trichoderma spp.). In a third experiment plant densities were replaced by grass mulching treatments (with or without mulching). Fluazinam was applied at 45 and 55 days after emergence (DAE). The antagonists T. harzianum (experiments 1 and 3) and T. stromatica (experiment 2) were applied through sprinkler irrigation at 10 and 25 DAE, respectively. Most of the Trichoderma spp. were effective against the pathogen in vitro. Fluazinam was more toxic than procymidone to both the pathogen and the antagonist. Fungicide applications increased yield between 32 % and 41 %. In field one application of Trichoderma spp. did not reduce disease intensity and did not increase yield. The reduction from 12 to six plants per meter did not decrease yield, and disease severity diminished in one of the two experiments. It is concluded that of the strategies for white mold control just reduction of plant density and applications of fungicide were efficient.

Design and analysis of a transversal-flux switched-reluctance-linear-machine pole-pair

The Switched Reluctance technology is probably best suited for industrial low-speed or zerospeed applications where the power can be small but the torque or the force in linear movement cases might be relatively high. Because of its simple structure the SR-motor is an interesting alternative for low power applications where pneumatic or hydraulic linear drives are to be avoided. This study analyses the basic parts of an LSR-motor which are the two mover poles and one stator pole and which form the “basic pole pair” in linear-movement transversal-flux switchedreluctance motors. The static properties of the basic pole pair are modelled and the basic design rules are derived. The models developed are validated with experiments. A one-sided one-polepair transversal-flux switched-reluctance-linear-motor prototype is demonstrated and its static properties are measured. The modelling of the static properties is performed with FEM-calculations. Two-dimensional models are accurate enough to model the static key features for the basic dimensioning of LSRmotors. Three-dimensional models must be used in order to get the most accurate calculation results of the static traction force production. The developed dimensioning and modelling methods, which could be systematically validated by laboratory measurements, are the most significant contributions of this thesis.

Macrophomina phaseolina: density and longevity of microsclerotia in soybean root tissues and free on the soil, and competitive saprophytic ability

In field experiments, the density of Macrophomina phaseolina microsclerotia in root tissues of naturally colonized soybean cultivars was quantified. The density of free sclerotia on the soil was determined for plots of crop rotation (soybean-corn) and soybean monoculture soon after soybean harvest. M. phaseolina natural infection was also determined for the roots of weeds grown in the experimental area. To verify the ability of M. phaseolina to colonize dead substrates, senesced stem segments from the main plant species representing the agricultural system of southern Brazil were exposed on naturally infested soil for 30 and 60 days. To quantify the sclerotia, the methodology of Cloud and Rupe (1991) and Mengistu et al. (2007) was employed. Sclerotium density, assessed based on colony forming units (CFU), ranged from 156 to 1,108/g root tissue. Sclerotium longevity, also assessed according to CFU, was 157 days for the rotation and 163 days for the monoculture system. M. phaseolina did not colonize saprophytically any dead stem segment of Avena strigosa,Avena sativa,Hordeum vulgare,Brassica napus,Gossypium hirsutum,Secale cereale,Helianthus annus,Triticosecalerimpaui, and Triticum aestivum. Mp was isolated from infected root tissues of Amaranthus viridis,Bidens pilosa,Cardiospermum halicacabum,Euphorbia heterophylla,Ipomoea sp., and Richardia brasiliensis. The survival mechanisms of M. phaseolina studied in this paper met the microsclerotium longevity in soybean root tissues, free on the soil, as well as asymptomatic colonization of weeds.

Population structure and density of Attalea phalerata Mart. ex Spreng. (Arecaceae) in a semideciduous forest

The structure of a population can be seen as the result of biotic and abiotic interacting forces. The studies of population characteristics are vital to improve the understanding of ecosystem functioning. In this study, we attempted to answer the two following questions: What are the population structure of Attalea phalerata? and Are there any influence of reproducers presence, canopy openness, declivity, basal area and soil coverage on recruitment of individuals in this population? We distinguished four ontogenetic stages in A. phalerata. Reproducers and virgins were sampled by using 25 plots (400 m²), juveniles and seedlings were sampled in sub-plots (100 m²). We found 2,328 Attalea phalerata individuals per hectare, first two ontogenetic stages accounted for 89.8% of the total, describing a relatively stable population. None of the analyzed factors were affecting the natural regeneration of Attalea phalerata in the fragment. The density and distribution pattern found for the population are probably signs of formation of oligarchic forests, moreover, the species seems to be able to colonize clearings and open areas.

Planting density and initial growth of two tree species adapted to the semi-arid region

Planting densities influence several aspects of forest formation, including management practices, timber yield, quality, and extraction, and consequently its production costs. The objective of this study was to evaluate Mimosa caesalpiinifolia and Gliricidia sepium growth as a function of planting density (400, 600, 800, 1000, and 1200 plants ha-1) and plant age. The species were evaluated every 90 days for plant height (PH), crown diameter (CD) and root collar diameter (RCD) (10 cm above the ground), with the first evaluation performed at 90 days and the last at 720 days. When plants were one year of age and beyond, evaluations were conducted also for stem diameter at breast height (DBH) (1.30 m above the ground). A randomized block design with split-plots and three replicates was adopted. Species were assigned to plots, planting densities were assigned to subplots, and evaluation ages were assigned to subsubplots. The four traits in both species had their values decreased as planting density increased, but continually increased as plant age increased. For PH and RCD there was an alternation between species superiority, with gliricidia being superior to sabiá at some ages, while the opposite occurred at other ages. As to CD the species only differed in the last measurement, gliricidia being superior. With regard to DBH, gliricidia was superior starting from the second measurement. There was an effect of the species × ages interaction for the four traits and also an effect of the densities × ages interaction for CD and DBH.