Host-guest interactions between xanthones and water: the role of O-H center dot center dot center dot O, C-H center dot center dot center dot O, and pi center dot center dot center dot pi contacts in the channel- and cage-type frameworks

In this article were studied two xanthone derivatives known as 1,5-dihydroxy-8-methoxyxanthone (I) and 1,3,7-trihydroxy-8-methoxyxanthone (II), which show one water molecule into their crystal structures. In xanthone I, there are water wires contributing to build up channel-like cavities along the c axis, whereas in xanthone II the water is surrounded by three xanthone molecules forming a cage-type structure. The geometries of I and II were optimized using the density functional theory method with B3LYP functional, and the results were compared with crystal structure. Both theoretical and experimental investigations reveal a concordance between structural parameters, with the xanthone core presenting an almost flat conformation and substituents adopting the more stable orientations. In the two compounds, the hydroxyl group linked at position 1 is involved in a resonance-assisted hydrogen bond with the carbonyl group. Besides, the supramolecular arrangement of the host/guest systems are stabilized mainly by classical intermolecular hydrogen bonds (O-H center dot center dot center dot O) involving xanthone-to-water and xanthone-to-xanthone. In addition, C-H center dot center dot center dot O weak hydrogen bonds, as well as pi-pi interactions play an important role to stabilize the crystal self-assembly of xanthones I and II. The results reported here underline the role of inclusion of water molecules and their different arrangement into the crystal structure of two xanthone host/guest systems.

Metacontingencies, Experimentation and Nonhumans: Searching for Conceptual and Methodological Advances

Metacontingency has been described as the functional relation between interlocking behavioral contingencies, plus their direct and immediate effect, called aggregated product, and a selecting event dependent of such effect, called cultural consequence. The metacontingencies analysis enables the discussion of human behavior complexity in social systems. In the present study, we aimed to review and discuss: (a) the importance of basic behavioral processes analysis for the comprehension of social human phenomena; (b) the necessity of constructing and improving metacontingencies experimental models; (c) the current state of metacontingencies experimental investigations in humans; (d) the use of animal models as a way to control the effects of verbal behavior, among other variables, over cultural selection; (e) a concrete and illustrative proposal of an animal model of metacontingencies.

A SIMPLIFIED MODEL FOR EVALUATING TIRE WEAR DURING CONCEPTUAL DESIGN

In the field of vehicle dynamics, commercial software can aid the designer during the conceptual and detailed design phases. Simulations using these tools can quickly provide specific design metrics, such as yaw and lateral velocity, for standard maneuvers. However, it remains challenging to correlate these metrics with empirical quantities that depend on many external parameters and design specifications. This scenario is the case with tire wear, which depends on the frictional work developed by the tire-road contact. In this study, an approach is proposed to estimate the tire-road friction during steady-state longitudinal and cornering maneuvers. Using this approach, a qualitative formula for tire wear evaluation is developed, and conceptual design analyses of cornering maneuvers are performed using simplified vehicle models. The influence of some design parameters such as cornering stiffness, the distance between the axles, and the steer angle ratio between the steering axles for vehicles with two steering axles is evaluated. The proposed methodology allows the designer to predict tire wear using simplified vehicle models during the conceptual design phase.

Electronic Government Interoperability: Identifying the Barriers for Frameworks Adoption

Interoperability is a crucial issue for electronic government due to the need of agencies' information systems to be totally integrated and able to exchange data in a seamless way. A way to achieve it is by establishing a government interoperability framework (GIF). However, this is a difficult task to be carried out due not only to technological issues but also to other aspects. This research is expected to contribute to the identification of the barriers to the adoption of interoperability standards for electronic government. The article presents the preliminary findings from a case study of the Brazilian Government framework (e-PING), based on the analyses of documents and face-to-face interviews. It points out some aspects that may influence the establishment of these standards, becoming barriers to their adoption.

Up-conversion properties of lanthanide-organic frameworks and how to track ammunitions using these materials

This manuscript reports the first example of up-conversion properties involving Yb3+ and Tb3+ ions in five isostructural Lanthanide-Organic Frameworks (LnOFs), herein designated as UCMarker-1 to UCMarker-5, respectively, and their application as optical probes for the identification of gunshot residues (GSRs) and the ammunition encryption procedure. The excitation of the Yb3+2 F-7/2 <-> F-2(5/2) transition (980 nm) at room temperature leads to visible up-conversion (UC) emission of Tb3+ D-5(4) -> F-7(J). The GSR and lead-free primer residues are easily identified upon UV radiation (lambda = 254 nm). These results prove that the exploration of LnOFs to identify GSR is attractive for the identification of ammunition origins or caliber recognition.

Tb3+-> Eu3+ Energy Transfer in Mixed-Lanthanide-Organic Frameworks

In this work, we report a theoretical and experimental investigation of the energy transfer mechanism in two isotypical 2D coordination polymers, (infinity)[(Tb1-xEux)(DPA)(HDPA)], where H(2)DPA is pyridine 2,6-dicarboxylic acid and x = 0.05 or 0.50. Emission spectra of (infinity)[(Tb0.95Eu0.05)(DPA)(HDPA)] and (infinity)[(Tb0.5Eu0.5)(DPA)(HDPA)], (I) and (2), show that the high quenching effect on Tb3+ emission caused by Eu3+ ion indicates an efficient Tb3+-> Eu3+ energy transfer (ET). The k(ET) of Tb3+-> Eu3+ ET and rise rates (k(r)) of Eu3+ as a function of temperature for (1) are on the same order of magnitude, indicating that the sensitization of the Eu3+5D0 level is highly fed by ET from the D-5(4) level of Tb3+ ion. The eta(ET) and R-0 values vary in the 67-79% and 7.15 to 7.93 angstrom ranges. Hence, Tb3+ is enabled to transfer efficiently to Eu3+ that can occupy the possible sites at 6.32 and 6.75 angstrom. For (2), the ET processes occur on average with eta(ET) and R-0 of 97% and 31 angstrom, respectively. Consequently, Tb3+ ion is enabled to transfer energy to Eu3+ localized at different layers. The theoretical model developed by Malta was implemented aiming to insert more insights about the dominant mechanisms involved in the ET between lanthanides ions. Calculated single Tb3+-> Eu3+ ETs are three orders of magnitude inferior to those experimentally; however, it can be explained by the theoretical model that does not consider the role of phonon assistance in the Ln(3+)-> Ln(3+) ET processes. In addition, the Tb3+-> Eu3+ ET processes are predominantly governed by dipole-dipole (d-d) and dipole-quadrupole (d-q) mechanisms.

Conceptual and Experimental Directions for Analyzing Superstition in the Behavioral Analysis of Culture

This paper examines the notions of illusions and beliefs, discussing some advantages offered by the study of these phenomena based on the concepts of superstitious behavior, superstition and superstitious rules. Among these advantages, the study highlights the possibility of researching these relationships in different levels of analysis, not only at the individual level, focusing on cultural level, this paper presents Cultural Materialism as an anthropological proposal for the consideration of these phenomena on the cultural level and based on adaptive principles, besides it discusses the experimental analysis of cultural practices and points Out how they can help to understand how people in groups behave such as they are being effective in the control of the surrounding environment (when, sometimes, in fact, they are not). The paper offers an integrative proposal which makes easier behavior analysts' dialogue with social psychologists and offers some routes from cultural analysis of illusions and beliefs.

Human thermal comfort: an irreversibility-based approach emulating empirical clothed-body correlations and the conceptual energy balance equation

Exergetic analysis can provide useful information as it enables the identification of irreversible phenomena bringing about entropy generation and, therefore, exergy losses (also referred to as irreversibilities). As far as human thermal comfort is concerned, irreversibilities can be evaluated based on parameters related to both the occupant and his surroundings. As an attempt to suggest more insights for the exergetic analysis of thermal comfort, this paper calculates irreversibility rates for a sitting person wearing fairly light clothes and subjected to combinations of ambient air and mean radiant temperatures. The thermodynamic model framework relies on the so-called conceptual energy balance equation together with empirical correlations for invoked thermoregulatory heat transfer rates adapted for a clothed body. Results suggested that a minimum irreversibility rate may exist for particular combinations of the aforesaid surrounding temperatures. By separately considering the contribution of each thermoregulatory mechanism, the total irreversibility rate rendered itself more responsive to either convective or radiative clothing-influenced heat transfers, with exergy losses becoming lower if the body is able to transfer more heat (to the ambient) via convection.

Conceptual problem for noncommutative inflation and the new approach for nonrelativistic inflationary equation of state

In a previous paper, we connected the phenomenological noncommutative inflation of Alexander, Brandenberger and Magueijo [ Phys. Rev. D 67 081301 (2003)] and Koh and Brandenberger [ J. Cosmol. Astropart Phys. 2007 21 ()] with the formal representation theory of groups and algebras and analyzed minimal conditions that the deformed dispersion relation should satisfy in order to lead to a successful inflation. In that paper, we showed that elementary tools of algebra allow a group-like procedure in which even Hopf algebras (roughly the symmetries of noncommutative spaces) could lead to the equation of state of inflationary radiation. Nevertheless, in this paper, we show that there exists a conceptual problem with the kind of representation that leads to the fundamental equations of the model. The problem comes from an incompatibility between one of the minimal conditions for successful inflation (the momentum of individual photons being bounded from above) and the Fock-space structure of the representation which leads to the fundamental inflationary equations of state. We show that the Fock structure, although mathematically allowed, would lead to problems with the overall consistency of physics, like leading to a problematic scattering theory, for example. We suggest replacing the Fock space by one of two possible structures that we propose. One of them relates to the general theory of Hopf algebras (here explained at an elementary level) while the other is based on a representation theorem of von Neumann algebras (a generalization of the Clebsch-Gordan coefficients), a proposal already suggested by us to take into account interactions in the inflationary equation of state.

Model-based reuse for crosscutting frameworks: assessing reuse and maintenance effort

Abstract Background Over the last years, a number of researchers have investigated how to improve the reuse of crosscutting concerns. New possibilities have emerged with the advent of aspect-oriented programming, and many frameworks were designed considering the abstractions provided by this new paradigm. We call this type of framework Crosscutting Frameworks (CF), as it usually encapsulates a generic and abstract design of one crosscutting concern. However, most of the proposed CFs employ white-box strategies in their reuse process, requiring two mainly technical skills: (i) knowing syntax details of the programming language employed to build the framework and (ii) being aware of the architectural details of the CF and its internal nomenclature. Also, another problem is that the reuse process can only be initiated as soon as the development process reaches the implementation phase, preventing it from starting earlier. Method In order to solve these problems, we present in this paper a model-based approach for reusing CFs which shields application engineers from technical details, letting him/her concentrate on what the framework really needs from the application under development. To support our approach, two models are proposed: the Reuse Requirements Model (RRM) and the Reuse Model (RM). The former must be used to describe the framework structure and the later is in charge of supporting the reuse process. As soon as the application engineer has filled in the RM, the reuse code can be automatically generated. Results We also present here the result of two comparative experiments using two versions of a Persistence CF: the original one, whose reuse process is based on writing code, and the new one, which is model-based. The first experiment evaluated the productivity during the reuse process, and the second one evaluated the effort of maintaining applications developed with both CF versions. The results show the improvement of 97% in the productivity; however little difference was perceived regarding the effort for maintaining the required application. Conclusion By using the approach herein presented, it was possible to conclude the following: (i) it is possible to automate the instantiation of CFs, and (ii) the productivity of developers are improved as long as they use a model-based instantiation approach.