Development and evolution of caste dimorphism in honeybees - a modeling approach

The difference in phenotypes of queens and workers is a hallmark of the highly eusocial insects. The caste dimorphism is often described as a switch-controlled polyphenism, in which environmental conditions decide an individual's caste. Using theoretical modeling and empirical data from honeybees, we show that there is no discrete larval developmental switch. Instead, a combination of larval developmental plasticity and nurse worker feeding behavior make up a colony-level social and physiological system that regulates development and produces the caste dimorphism. Discrete queen and worker phenotypes are the result of discrete feeding regimes imposed by nurses, whereas a range of experimental feeding regimes produces a continuous range of phenotypes. Worker ovariole numbers are reduced through feeding-regime-mediated reduction in juvenile hormone titers, involving reduced sugar in the larval food. Based on the mechanisms identified in our analysis, we propose a scenario of the evolutionary history of honeybee development and feeding regimes.

MODELING OF WEEDS INTERFERENCE PERIODS IN BEAN

The research objective was to determine the effects of spacing and seeding density of common bean to the period prior to weed interference (PPI) and weed period prior to economic loss (WEEPPEL). The treatments consisted of periods of coexistence between culture and the weeds, with 0 to 10, 0 to 20, 0 to 30, 0 to 40, 0 to 50, 0 to 60, 0 to 70, and 0 to 80 days and a control maintained without weeds. In addition to the periods of coexistence, there were still studies with an inter-row of 0.45 and 0.60 m, 10 and 15 plants m(-1). The experimental delineation used was randomized blocks with four repetitions per treatment. The grain productivity of the culture had a reduction of 63, 50, 42 and 57% when the coexistence with the weed plants was during the entire cycle of the culture for a row spacing of 0.45 m and a seeding density of 10 and 15 plants per meter; and a row spacing of 0.60m and a seeding density of 10 and 15 plants per meter, respectively. The PPI occurred in 23, 27, 13, and 19 days after crop emergence and WEEPPEL in 10, 9, 8, and 8 days, respectively.

Consensus hologram QSAR modeling for the prediction of human intestinal absorption

Consistent in silico models for ADME properties are useful tools in early drug discovery. Here, we report the hologram QSAR modeling of human intestinal absorption using a dataset of 638 compounds with experimental data associated. The final validated models are consistent and robust for the consensus prediction of this important pharmacokinetic property and are suitable for virtual screening applications. (C) 2012 Elsevier Ltd. All rights reserved.

ESTIMATING REACTION CONSTANTS BY AB INITIO MOLECULAR MODELING: A STUDY ON THE OXIDATION OF PHENOL TO CATECHOL AND HYDROQUINONE IN ADVANCED OXIDATION PROCESSES

Molecular modeling is growing as a research tool in Chemical Engineering studies, as can be seen by a simple research on the latest publications in the field. Molecular investigations retrieve information on properties often accessible only by expensive and time-consuming experimental techniques, such as those involved in the study of radical-based chain reactions. In this work, different quantum chemical techniques were used to study phenol oxidation by hydroxyl radicals in Advanced Oxidation Processes used for wastewater treatment. The results obtained by applying a DFT-based model showed good agreement with experimental values available, as well as qualitative insights into the mechanism of the overall reaction chain. Solvation models were also tried, but were found to be limited for this reaction system within the considered theoretical level without further parameterization.

Freeze-drying microscopy in mathematical modeling of a biomaterial freeze-drying

Transplantation brings hope for many patients. A multidisciplinary approach on this field aims at creating biologically functional tissues to be used as implants and prostheses. The freeze-drying process allows the fundamental properties of these materials to be preserved, making future manipulation and storage easier. Optimizing a freeze-drying cycle is of great importance since it aims at reducing process costs while increasing product quality of this time-and-energy-consuming process. Mathematical modeling comes as a tool to help a better understanding of the process variables behavior and consequently it helps optimization studies. Freeze-drying microscopy is a technique usually applied to determine critical temperatures of liquid formulations. It has been used in this work to determine the sublimation rates of a biological tissue freeze-drying. The sublimation rates were measured from the speed of the moving interface between the dried and the frozen layer under 21.33, 42.66 and 63.99 Pa. The studied variables were used in a theoretical model to simulate various temperature profiles of the freeze-drying process. Good agreement between the experimental and the simulated results was found.

Period adding cascades: Experiment and modeling in air bubbling

Period adding cascades have been observed experimentally/numerically in the dynamics of neurons and pancreatic cells, lasers, electric circuits, chemical reactions, oceanic internal waves, and also in air bubbling. We show that the period adding cascades appearing in bubbling from a nozzle submerged in a viscous liquid can be reproduced by a simple model, based on some hydrodynamical principles, dealing with the time evolution of two variables, bubble position and pressure of the air chamber, through a system of differential equations with a rule of detachment based on force balance. The model further reduces to an iterating one-dimensional map giving the pressures at the detachments, where time between bubbles come out as an observable of the dynamics. The model has not only good agreement with experimental data, but is also able to predict the influence of the main parameters involved, like the length of the hose connecting the air supplier with the needle, the needle radius and the needle length. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3695345]

Modeling and Identification of an Open-frame Underwater Vehicle: The Yaw Motion Dynamics

A semi-autonomous unmanned underwater vehicle (UUV), named LAURS, is being developed at the Laboratory of Sensors and Actuators at the University of Sao Paulo. The vehicle has been designed to provide inspection and intervention capabilities in specific missions of deep water oil fields. In this work, a method of modeling and identification of yaw motion dynamic system model of an open-frame underwater vehicle is presented. Using an on-board low cost magnetic compass sensor the method is based on the utilization of an uncoupled 1-DOF (degree of freedom) dynamic system equation and the application of the integral method which is the classical least squares algorithm applied to the integral form of the dynamic system equations. Experimental trials with the actual vehicle have been performed in a test tank and diving pool. During these experiments, thrusters responsible for yaw motion are driven by sinusoidal voltage signal profiles. An assessment of the feasibility of the method reveals that estimated dynamic system models are more reliable when considering slow and small sinusoidal voltage signal profiles, i.e. with larger periods and with relatively small amplitude and offset.

Modeling and identification of freeplay nonlinearity

A nonlinear analysis is performed for the purpose of identification of the pitch freeplay nonlinearity and its effect on the type of bifurcation of a two degree-of-freedom aeroelastic system. The databases for the identification are generated from experimental investigations of a pitch-plunge rigid airfoil supported by a nonlinear torsional spring. Experimental data and linear analysis are performed to validate the parameters of the linearized equations. Based on the periodic responses of the experimental data which included the flutter frequency and its third harmonics, the freeplay nonlinearity is approximated by a polynomial expansion up to the third order. This representation allows us to use the normal form of the Hopf bifurcation to characterize the type of instability. Based on numerical integrations, the coefficients of the polynomial expansion representing the freeplay nonlinearity are identified. Published by Elsevier Ltd.

Modeling and measuring the spatial relation "along": Regions, contours and fuzzy sets

The analysis of spatial relations among objects in an image is an important vision problem that involves both shape analysis and structural pattern recognition. In this paper, we propose a new approach to characterize the spatial relation along, an important feature of spatial configurations in space that has been overlooked in the literature up to now. We propose a mathematical definition of the degree to which an object A is along an object B, based on the region between A and B and a degree of elongatedness of this region. In order to better fit the perceptual meaning of the relation, distance information is included as well. In order to cover a more wide range of potential applications, both the crisp and fuzzy cases are considered. In the crisp case, the objects are represented in terms of 2D regions or ID contours, and the definition of the alongness between them is derived from a visibility notion and from the region between the objects. However, the computational complexity of this approach leads us to the proposition of a new model to calculate the between region using the convex hull of the contours. On the fuzzy side, the region-based approach is extended. Experimental results obtained using synthetic shapes and brain structures in medical imaging corroborate the proposed model and the derived measures of alongness, thus showing that they agree with the common sense. (C) 2011 Elsevier Ltd. All rights reserved.

Estimating reaction constants by ab initio molecular modeling: a study on the oxidation of phenol to catechol and hydroquinone in advanced oxidation processes

Molecular modeling is growing as a research tool in Chemical Engineering studies, as can be seen by a simple research on the latest publications in the field. Molecular investigations retrieve information on properties often accessible only by expensive and time-consuming experimental techniques, such as those involved in the study of radical-based chain reactions. In this work, different quantum chemical techniques were used to study phenol oxidation by hydroxyl radicals in Advanced Oxidation Processes used for wastewater treatment. The results obtained by applying a DFT-based model showed good agreement with experimental values available, as well as qualitative insights into the mechanism of the overall reaction chain. Solvation models were also tried, but were found to be limited for this reaction system within the considered theoretical level without further parameterization.

Modeling random corrosion processes via polynomial chaos expansion

Polynomial Chaos Expansion (PCE) is widely recognized as a flexible tool to represent different types of random variables/processes. However, applications to real, experimental data are still limited. In this article, PCE is used to represent the random time-evolution of metal corrosion growth in marine environments. The PCE coefficients are determined in order to represent data of 45 corrosion coupons tested by Jeffrey and Melchers (2001) at Taylors Beach, Australia. Accuracy of the representation and possibilities for model extrapolation are considered in the study. Results show that reasonably accurate smooth representations of the corrosion process can be obtained. The representation is not better because a smooth model is used to represent non-smooth corrosion data. Random corrosion leads to time-variant reliability problems, due to resistance degradation over time. Time variant reliability problems are not trivial to solve, especially under random process loading. Two example problems are solved herein, showing how the developed PCE representations can be employed in reliability analysis of structures subject to marine corrosion. Monte Carlo Simulation is used to solve the resulting time-variant reliability problems. However, an accurate and more computationally efficient solution is also presented.

Fatigue crack growth assessments in welded components including crack closure effects: Experiments and 3-D numerical modeling

This work provides a numerical and experimental investigation of fatigue crack growth behavior in steel weldments including crack closure effects and their coupled interaction with weld strength mismatch. A central objective of this study is to extend previously developed frameworks for evaluation of crack clo- sure effects on FCGR to steel weldments while, at the same time, gaining additional understanding of commonly adopted criteria for crack closure loads and their influence on fatigue life of structural welds. Very detailed non-linear finite element analyses using 3-D models of compact tension C ( T ) fracture spec- imens with center cracked, square groove welds provide the evolution of crack growth with cyclic stress intensity factor which is required for the estimation of the closure loads. Fatigue crack growth tests con- ducted on plane-sided, shallow-cracked C ( T ) specimens provide the necessary data against which crack closure effects on fatigue crack growth behavior can be assessed. Overall, the present investigation pro- vides additional support for estimation procedures of plasticity-induced crack closure loads in fatigue analyses of structural steels and their weldments

Experimental and numerical analysis of dry contact in the pin on disc test

The reduction of friction and wear in systems presenting metal-to-metal contacts, as in several mechanical components, represents a traditional challenge in tribology. In this context, this work presents a computational study based on the linear Archard's wear law and finite element modeling (FEM), in order to analyze unlubricated sliding wear observed in typical pin on disc tests. Such modeling was developed using finite element software Abaqus® with 3-D deformable geometries and elastic–plastic material behavior for the contact surfaces. Archard's wear model was implemented into a FORTRAN user subroutine (UMESHMOTION) in order to describe sliding wear. Modeling of debris and oxide formation mechanisms was taken into account by the use of a global wear coefficient obtained from experimental measurements. Such implementation considers an incremental computation for surface wear based on the nodal displacements by means of adaptive mesh tools that rearrange local nodal positions. In this way, the worn track was obtained and new surface profile is integrated for mass loss assessments. This work also presents experimental pin on disc tests with AISI 4140 pins on rotating AISI H13 discs with normal loads of 10, 35, 70 and 140 N, which represent, respectively, mild, transition and severe wear regimes, at sliding speed of 0.1 m/s. Numerical and experimental results were compared in terms of wear rate and friction coefficient. Furthermore, in the numerical simulation the stress field distribution and changes in the surface profile across the worn track of the disc were analyzed. The applied numerical formulation has shown to be more appropriate to predict mild wear regime than severe regime, especially due to the shorter running-in period observed in lower loads that characterizes this kind of regime.

Experimental model identification of open-frame underwater vehicles

Most of the works published on hydrodynamic parameter identification of open-frame underwater vehicles focus their attention almost exclusively on good coherence between simulated and measured responses, giving less importance to the determination of “actual values” for hydrodynamic parameters. To gain insight into hydrodynamic parameter experimental identification of open-frame underwater vehicles, an experimental identification procedure is proposed here to determine parameters of uncoupled and coupled models. The identification procedure includes: (i) a prior estimation of actual values of the forces/torques applied to the vehicle, (ii) identification of drag parameters from constant velocity tests and (iii) identification of inertia and coupling parameters from oscillatory tests; at this stage, the estimated values of drag parameter obtained in item (ii) are used. The procedure proposed here was used to identify the hydrodynamic parameters of LAURS—an unmanned underwater vehicle developed at the University of São Paulo. The thruster–thruster and thruster–hull interactions and the advance velocity of the vehicle are shown to have a strong impact on the efficiency of thrusters appended to open-frame underwater vehicles, especially for high advance velocities. Results of tests with excitation in 1-DOF and 3-DOF are reported and discussed, showing the feasibility of the developed procedure.

Inhibitors of Trypanosoma brucei trypanothione reductase: comparative molecular field analysis modeling and structural basis for selective inhibition

Background: Sleeping sickness is a major cause of death in Africa. Since no secure treatment is available, the development of novel therapeutic agents is urgent. In this context, the enzyme trypanothione reductase (TR) is a prominent molecular target that has been investigated in drug design for sleeping sickness. Results: In this study, comparative molecular field analysis models were generated for a series of Trypanosoma brucei TR inhibitors. Statistically significant results were obtained and the models were applied to predict the activity of external test sets, with good correlation between predicted and experimental results. We have also investigated the structural requirements for the selective inhibition of the parasite's enzyme over the human glutathione reductase. Conclusion: The quantitative structure-activity relationship models provided valuable information regarding the essential molecular requirements for the inhibitory activity upon the target protein, providing important insights into the design of more potent and selective TR inhibitors.