Monte Carlo simulation of water-tetrahydrofuran mixtures

Monte Carlo simulations of water-tetrahydrofuran (THF) mixtures were performed in the isothermal-isobaric ensemble (NPT) at T = 298 K and p = 1 atm. The interaction energy was calculated using the TIP4P model for water and a five-site united atom representation for the THF molecule. The potential energy surfaces for water-THF interactions were obtained by using combining rules and the original potential functions used for pure liquids. Theoretical values obtained for the average interaction energy as a function of concentration are in good agreement with available experimental data. Results from the partitioning of the total interaction energy into water-water, water-THF and THF-THF contributions are presented. These results are useful to distinguish between the quantitative contributions of these molecular interactions to the energetic behavior of the water-THF mixing process. The radial distribution functions for HW-OTHF and OW-OTHF site-site interactions show the salient features of hydrogen-bonded liquids. Comparison of the average number of water-water complexes interacting through hydrogen bonding in water-THF and water-methanol mixtures shows an enhancement of the water-water coordination number in a THF rich environment. © 1995.

A Monte Carlo study of the anisotropic N=3 Ashkin-Teller model

The phase diagram of an asymmetric N = 3 Ashkin-Teller model is obtained by a numerical analysis which combines Monte Carlo renormalization group and reweighting techniques. Present results reveal several differences with those obtained by mean-field calculations and a Hamiltonian approach. In particular, we found Ising critical exponents along a line where Goldschmidt has located the Kosterlitz-Thouless multicritical point. On the other hand, we did find nonuniversal exponents along another transition line. Symmetry breaking in this case is very similar to the N = 2 case, since the symmetries associated to only two of the Ising variables are broken. However, for large values of the coupling constant ratio XW = W/K, when the only broken symmetry is of a hidden variable, we detected first-order phase transitions giving evidence supporting the existence of a multicritical point, as suggested by Goldschmidt, but in a different region of the phase diagram. © 2002 Elsevier Science B.V. All rights reserved.

The influence of temperature on oxygen consumption rates of workers of two leaf cutting ants, Atta laevigata (F. Smith, 1858) and Atta sexdens rubropilosa (Forel, 1908)

1. 1. The oxygen consumption in workers of two simpatric leaf cutting ants, Atta laevigata and Atta sexdens rubropilosa was measured at different temperatures. 2. 2. In the temperature range between 5-35°C, with 5°C increments, the respiratory rates increased with temperature, but the R-T curves of both ants showed neither a marked drop at the low end nor a break at the high end; except between 30 and 35°C. 3. 3. The respiratory rates of A. s. rubropilosa were higher than those of A. laevigata and in the midrange of temperatures, the rates of A. laevigata increased faster than those of A. s. rubropilosa. 4. 4. Q10 values did not indicate regions of compensation for temperature in both ants, but suggested that adjustments may occur at high temperatures (25-35°C), as expected for tropical ants. 5. 5. Temperature variations did not alter significantly the slope of the curve relating oxygen consumption and body weight in both species. © 1982.

The respiratory metabolism of the castes of two leaf cutting ants, Atta laevigata (F. Smith, 1858) and Atta sexdens rubropilosa forel, 1908

1. 1. The respiration of the different castes of two species of leaf-cutting ants, Atta laevigata and Atta sexdens rubropilosa was measured in both workers and sexed forms. 2. 2. The respiratory rates (μl O2/mg(live)/hr) were, in A. laevigata, 0.644 (gardeners), 0.594 (cutters), 0.354 (soldiers), 0.233 (males) and 0.085 (females); in A. s. rubropilosa, 0.803 (gardeners), 0.748 (cutters), 0.510 (soldiers), 0.375 (males) and 0.274 (females), significantly higher than A. laevigata. 3. 3. All castes considered, the b-values of the equation relating oxygen consumption and weight in A. laevigata (0.53) were significantly different from that in A. s. rubropilosa (0.73). © 1981.

Using the Ferrenberg-Swendsen Monte Carlo method for nonuniversal exponents

We use the method of Monte Carlo evolution in the coupling constant space of Ferrenberg and Swendsen to evaluate the nonuniversal exponent η* associated to a linear defect in a 2d Ising model. © 1989.

Caracterização morfoquímica de adultos da formiga Camponotus atriceps Smith, 1858 (Hymenoptera, Formicidae) invasoras de colmeias de Apis mellifera Linnaeus, 1758 (Hymenoptera: Apidae)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Osteologia craniana comparada de Caracara cheriway (Jacquin, 1784) e Caracara plancus (Miller, 1777) (AVES: FALCONIDAE)

The Caracara genus (Aves: Falconidae) is composed by species C. cheriway, ("Crested Caracara"), and C. plancus (Southern Caracara). This study aimed to describe in detail and compared the cranial osteology of C. cheriway and C. plancus, identifying osteological cranial characters for a future systematic work. The two common characters of Caracara species are: the projection of rostro parasphenoid reaches 50% of the distance from the occipital condyle to the pterygoid; the upper maxilla has about 4/9 of the total length of theskull, the symphysial portion of mandible occupies about 1/7 of its total length, the proximal portion of lacrimal bone ends in a rounded shape and has about 1/4 of the width of the distal portion. The unique characters of C. cheriway are: the interorbital width is about 1/2 of the parietal region, shows a frontal bone prominence; presence of lacrimal process of frontal bone; the proximal portion of the lacrimal bone reaches 1/5 of the distance from the orbital arc to the jugal bone; the distance between the distal portions of two lacrimal bones reach 5/6 of the parietal width, the ratio between the interorbital diameter and parietal region ranges from 2 times; the zygomatic process occupies about 40% of the distance between its origin in the skull and jugal bone. The unique characters of C. plancus are: the interorbital width is approximately 4/7 of the parietal width; show a rostral medial concavity; the proximal portion of the lacrimal bone is about 1/4 of the width of the distal; the proximal portion of the lacrimal bone reaches 1/7 of the distance from the orbital arc to the jugal bone; the distance between the distal portions of two lacrimal bones reaches 6/7 of the width parietal one; the ratio between the interorbital diameter and parietal region varies 1, 75 times, the zygomatic process occupies about 35% of the distance between its origin in the skull and jugal bone.

Simulação de Monte Carlo: de modelos de spin à teoria de campos na rede

Pós-graduação em Física - IFT

Aplicação da Simulação de Monte Carlo no estudo de testes de fadiga em rodas agrícolas

Due to the increasing demand from clients and the search for better performances in the heavy vehicles industry, a progressive evolution in technology in a general way was needed. This paper uses a scientific method to validate, prior to its manufacture, the project of an agricultural wheel for sugar cane harvesters. Monte Carlo Simulation is used in conjunction with Finite Elements Method, in order to simulate the wheel's behavior in a cornering test, identify possible failure regions and get an estimate for its life under fatigue. To this end, test conditions according to EUWA Standards were simulated and obeyed, relevant to fatigue. Simulation results were interesting, according to industry experts involved in the project and manufacture of the product in question, and have provided important elements for the decision making regarding improvements that could be made on the product project before its execution

Evaluating Measurement Invariance with Censored Ordinal Data: A Monte Carlo Comparison of Alternative Model Estimators and Scales of Measurement

Evaluations of measurement invariance provide essential construct validity evidence. However, the quality of such evidence is partly dependent upon the validity of the resulting statistical conclusions. The presence of Type I or Type II errors can render measurement invariance conclusions meaningless. The purpose of this study was to determine the effects of categorization and censoring on the behavior of the chi-square/likelihood ratio test statistic and two alternative fit indices (CFI and RMSEA) under the context of evaluating measurement invariance. Monte Carlo simulation was used to examine Type I error and power rates for the (a) overall test statistic/fit indices, and (b) change in test statistic/fit indices. Data were generated according to a multiple-group single-factor CFA model across 40 conditions that varied by sample size, strength of item factor loadings, and categorization thresholds. Seven different combinations of model estimators (ML, Yuan-Bentler scaled ML, and WLSMV) and specified measurement scales (continuous, censored, and categorical) were used to analyze each of the simulation conditions. As hypothesized, non-normality increased Type I error rates for the continuous scale of measurement and did not affect error rates for the categorical scale of measurement. Maximum likelihood estimation combined with a categorical scale of measurement resulted in more correct statistical conclusions than the other analysis combinations. For the continuous and censored scales of measurement, the Yuan-Bentler scaled ML resulted in more correct conclusions than normal-theory ML. The censored measurement scale did not offer any advantages over the continuous measurement scale. Comparing across fit statistics and indices, the chi-square-based test statistics were preferred over the alternative fit indices, and ΔRMSEA was preferred over ΔCFI. Results from this study should be used to inform the modeling decisions of applied researchers. However, no single analysis combination can be recommended for all situations. Therefore, it is essential that researchers consider the context and purpose of their analyses.

Aplicação da Simulação de Monte Carlo no estudo de testes de fadiga em rodas agrícolas

Due to the increasing demand from clients and the search for better performances in the heavy vehicles industry, a progressive evolution in technology in a general way was needed. This paper uses a scientific method to validate, prior to its manufacture, the project of an agricultural wheel for sugar cane harvesters. Monte Carlo Simulation is used in conjunction with Finite Elements Method, in order to simulate the wheel's behavior in a cornering test, identify possible failure regions and get an estimate for its life under fatigue. To this end, test conditions according to EUWA Standards were simulated and obeyed, relevant to fatigue. Simulation results were interesting, according to industry experts involved in the project and manufacture of the product in question, and have provided important elements for the decision making regarding improvements that could be made on the product project before its execution

Characterization of an extrapolation chamber for low-energy X-rays: Experimental and Monte Carlo preliminary results

The extrapolation chamber is a parallel-plate ionization chamber that allows variation of its air-cavity volume. In this work, an experimental study and MCNP-4C Monte Carlo code simulations of an ionization chamber designed and constructed at the Calibration Laboratory at IFEN to be used as a secondary dosimetry standard for low-energy X-rays are reported. The results obtained were within the international recommendations, and the simulations showed that the components of the extrapolation chamber may influence its response up to 11.0%. (C) 2011 Elsevier Ltd. All rights reserved.

Optimization of x-ray spectra in digital mammography through Monte Carlo simulations

In this work, a Monte Carlo code was used to investigate the performance of different x-ray spectra in digital mammography, through a figure of merit (FOM), defined as FOM = CNR2/(D) over bar (g), with CNR being the contrast-to-noise ratio in image and (D) over bar (g) being the average glandular dose. The FOM was studied for breasts with different thicknesses t (2 cm <= t <= 8 cm) and glandular contents (25%, 50% and 75% glandularity). The anode/filter combinations evaluated were those traditionally employed in mammography (Mo/Mo, Mo/Rh, Rh/Rh), and a W anode combined with Al or K-edge filters (Zr, Mo, Rh, Pd, Ag, Cd, Sn), for tube potentials between 22 and 34 kVp. Results show that the W anode combined with K-edge filters provides higher values of FOM for all breast thicknesses investigated. Nevertheless, the most suitable filter and tube potential depend on the breast thickness, and for t >= 6 cm, they also depend on breast glandularity. Particularly for thick and dense breasts, a W anode combined with K-edge filters can greatly improve the digital technique, with the values of FOM up to 200% greater than that obtained with the anode/filter combinations and tube potentials traditionally employed in mammography. For breasts with t < 4 cm, a general good performance was obtained with the W anode combined with 60 mu m of the Mo filter at 24-25 kVp, while 60 mu m of the Pd filter provided a general good performance at 24-26 kVp for t = 4 cm, and at 28-30 and 29-31 kVp for t = 6 and 8 cm, respectively.

Quantum Monte Carlo study of small aluminum clusters Al-n (n=2-13)

Using fixed node diffusion quantum Monte Carlo (FN-DMC) simulations and density functional theory (DFT) within the generalized gradient approximations, we calculate the total energies of the relaxed and unrelaxed neutral, cationic, and anionic aluminum clusters, Al-n (n = 1-13). From the obtained total energies, we extract the ionization potential and electron detachment energy and compare with previous theoretical and experimental results. Our results for the electronic properties from both the FN-DMC and DFT calculations are in reasonably good agreement with the available experimental data. A comparison between the FN-DMC and DFT results reveals that their differences are a few tenths of electron volt for both the ionization potential and the electron detachment energy. We also observe two distinct behaviors in the electron correlation contribution to the total energies from smaller to larger clusters, which could be assigned to the structural transition of the clusters from planar to three-dimensional occurring at n = 4 to 5.