Interactions Between Calix[8]arenes and Fullerenes. Molecular Dynamics and Molecular Mechanics Simulation of the 1:1 and 1:2 complexes

Abstract

The interaction of tBu-calix[8]arene with C60 and C70 in the 1:1 and 1:2 models have been investigated by means of molecular dynamics and molecular mechanics (CVFF91 force field) calculations. The results reveal that one C60 molecule can be encapsulated in the cavity of the calixarene which adopts a conformation with six phenyl groups oriented upward and the other two (1 and 5) outward. The relatively weak bonded 1:1 C60-calixarene system is a result of attractive π…H(C-tBu. C-methylene) and repulsive π…π interactions. C70, more voluminous than C60 can not be accommodated in the cavity of the calixarcnc and forces it to a relatively opened conformation where the number of atractive interactions is less than in the C60-calixarene system. This conformation allows however the interaction with a second molecule and thus 1:2 adducts are formed. Thus, if proper substituents are on the calixarene and the fullerene size permite the encapsulation, 1:1 complexes are obtainable while if the fullerene size is larger than the cavity of the calixarene can cope with, only the 1:2 adducts can be separated.

     

Effect of vacuum ageing on quality changes of lamb steaks from early fattening lambs during aerobic display

The effects of vacuum ageing on the quality changes of lamb steaks during retail display were assessed. Biceps femoris and Quadriceps femoris muscles from thirty early fattening lambs fed barley straw and concentrate or alfalfa and concentrate were used. Half of the muscles were vacuum aged for three weeks (VA), and the other half were not aged (control). Control and VA muscles were sliced and aerobically displayed. Weight loss, pH, aldehyde contents, instrumental color characteristics and color acceptance were measured at display days 1, 3, 7 and 14. At day 1 redness was higher in VA lamb. However, redness of VA lamb decreases more rapidly during further storage. Redness and color acceptance decreased in VA lamb from day 3, whereas in not-aged lamb the decrease was observed from day 7 onwards. From days 7 to 14 a drop of color acceptance accompanied by an increase in pH and a decrease in lightness was observed in control and VA lamb.     

Optimizing location and size of rural schools in Chile

The Chilean Ministry of Education oversees preschool, primary, and secondary education in both urban and rural areas. Many parts of Chile are sparsely populated and there are currently over 4,000 rural schools (almost 38% of all schools in Chile) educating 9.5% of the students in the country. Many of the rural schools are small with only one teacher responsible for instruction of all local students (multigrade schools). The geographical distribution of the rural schools has not been coordinated and this has resulted in unequal utilization of existing schools and some unreasonably long travel distances by students. Good management of the rural schools is fundamental to meeting Chile's goal of providing quality education to its citizens. Seeking to improve the situation, the Ministry of Education ordered a study of the optimal location and size of rural schools with the general goals of reducing the number of lesser quality multigrade schools and reducing student travel distances while maintaining reasonable costs. This paper presents results of this study obtained using an integer linear program that has been embedded in a geographical information system. We present computational results for the entire country. Recommendations include where to open new rural schools as well as where to expand, reduce, close, or leave unchanged existing schools. We show how recommendations are sensitive to key parameters such as the cost of transportation.     

Global image signature for visual loop-closure detection

This work details a new method for loop-closure detection based on using multiple orthogonal projections to generate a global signature for each image of a video sequence. The new multi-projection function permits the detection of images corresponding to the same scene, but taken from different points of view. The signature generation process preserves enough information for robust loop-closure detection, although it transforms each image to a simple and compact representation. Thanks to these characteristics, a real-time operation is possible, even for long sequences with thousands of images. In addition, it has proved to work on very different scenarios without the need to change the parameters or to perform an onffline training stage, which makes it very independent on the environment and camera configuration. Results of an extensive set of experiments of the algorithm on several datasets, both indoors and outdoors and including underwater scenarios, are presented. Furthermore, an implementation, named HALOC, is available at a public repository as a C++ library for its use under the BSD license.     

A Non-Invasive Technique for Online Defect Detection on Steel Strip Surfaces

During the production of steel strips, a large amount of surface defects can be generated, due to harsh environmental conditions. A high number of surface defects can lead to rejection by the customer, which represents significant economic losses to the production plant. Thus, it is very important to detect the presence and type of the defects generated during the production of each steel strip. Using this information, it is possible to determine whether a strip is suitable for sale, and it may also be useful to determine the origin of defects and, if possible, prevent them from being generated in subsequent strips. To perform these tasks, non-invasive inspection techniques are usually used, carried out automatically by artificial vision systems. Although the inspection conducted by humans is more accurate, they become fatigued quickly, or may even be unable to carry out the inspection correctly when the forward speed of the strip is high. In this paper, a new detection technique is proposed, based on the division of an image into a set of overlapping areas. The optimum values for the configuration parameters of the detection technique are automatically determined using a genetic algorithm. After the detection phase, all the defects are classified using a neural network. A very satisfactory success rate has been achieved in both detection and classification phases.     

Tube-Jack Testing for Irregular Masonry Walls: Regular Masonry Wall Testing

This paper presents the continued development of a novel non-destructive testing method termed tube-jack testing. The goal of the tube-jack system is to provide an enhanced and less destructive method than traditional flat-jack testing for determination of mechanical characteristics and local stress states in irregular masonry walls. Single tube-jack tests were performed, using previously developed rubber tube-jacks, in regular masonry walls of granite and cement-lime mortar. A traditional flat-jack test was also performed in the same masonry wall. Conclusions suggest that tube-jacks are successful in applying pressure to the masonry at low stress states.     

Capacitive depression sensor for microfluidic pneumatic networks

This paper reports a capacitive depression sensor intended to make measurements in-line in microfluidics pneumatic networks which works with negative pressures in the order of hundreds of millibars. The principle of operation of the sensor is neither thermal nor magnetic, but purely mechanical, and does not need a servomechanism. The proposed device is composed by two circular membranes linked by a column. This structure presents a particular behavior when exerting negative pressures between the membranes, named negative behavior. The behavior is confirmed prior to fabrication using numerical simulations. The materials used are the negative epoxy photoresist SU-8, printed circuit board (PCB) and sputtered gold. The device has been experimentally tested in the laboratory with successful results, providing an increment of capacitance from 1.7 to 3 pF for applied depressions from 0 to 500 mbar and presenting good agreement with the electromechanical FEM simulations.     

Efficient visualization of 3D models on hardware-limited portable devices

Managing the geometry of a 3D scene efficiently is a key aspect of an interactive 3D application. This aspect is more important if we target at portable devices, which have limited hardware capabilities. Developing new means for improving the interaction with 3D content in mobile devices is key. The aim of this work is to present a technique which can manage the level-of-detail of 3D meshes in portable devices. This solution has been devised considering the restrictions that this kind of devices poses. The results section shows how the integration has been successful while obtaining good performance.     

Efficient implementation of the implicit error correction nVoD schema

Implicit Error Correction is a near Video-on-Demand (nVoD) schema that trades bandwidth utilization for initial playback delay while potentially allowing an infinite number of users. Additionally, it provides error protection without further bandwidth increase by exploiting the implicit redundancy of nVoD protocols, using linear combinations of the segments transmitted in a given time slot. This paper introduces a new implementation that outperforms the original schema by adding two new mechanisms: redundancy channels and feedback error correction.