Improving some thermodynamic consistency tests for VLE data evaluation

Thermodynamics Conference 2013 (Statistical Mechanics and Thermodynamics Group of the Royal Society of Chemistry), The University of Manchester, 3-6 September 2013.The fundamental Gibbs-Duhem equation is the most widely referenced condition for consistency of the experimental VLE data, leading to a variety of thermodynamic consistency tests (TC tests). TC tests should be applied rigorously because deviations between the test results and VLE experimental data are usually attributed to the doubtful quality of the experimental data. Nevertheless, in many instances are the rough approximations involved in the applications of such TC tests the responsible of the bad results provided by a given experimental data set. In the present paper a method is suggested to calculate the term depending on the excess enthalpy (HE) that is rarely available and impedes rigorous calculation of the area test and the point (or differential) test in isobaric conditions. A relevant example of this problem is that the NIST algorithm uses the area test with the empirical Herington equation to estimate the term depending of HE, despite having been invalidated, and the point test is exclusively applied to isothermal and not to isobaric conditions. The comparison of the method proposed in this work with the standard procedures and data theoretically calculated demonstrates its capacity and validates experimental data sets otherwise improperly questioned.Financial support by means of the projects: MINECO. MAT2011-24991 and PROMETEO/2012/015

“Zombie attack” a new way to teach Chemistry

The Higher Education requires new models which allow training people able to adapt and survive in changing environments. It is based on the use of technologies and the adaptation of knowledge to people. It is about an education according to circumstances, which is adapted to context and virtual behaviour of people. One of the main difficulties that lecturers find in the classroom is how to maintain students' attention and interest in their subject, especially when students also think that the subject is not important for their training. In order to motivate these students, innovation in educational techniques and methodologies, such as experiential learning, are progressively being imposed to and/or coordinated with the traditional ones. Escape Room is a very modern concept in education, based on the development of mental skills for the solution of enigmas and problems. It is a tool to develop the cooperative, cognitive, deductive and logical reasoning skills of the students. In this work, an educational gamification experience based on the escape room concept is presented. The students have 1 hour and 30 minutes to carry out this activity. They will have to solve four puzzles and enigmas that will give them the key to open a treasure chest and finally let them escape from the classroom. Logic, ingenuity and teamwork will allow participants to develop not only chemical competence, but also other basic skills. The story that is told throughout the escape room is a zombie attack: the city has been infected (with a virus) and only the occupants of the room where the activity takes place have not been infected. In addition, they can all protect themselves if they are able to open the chest where the antidote is located. The aim of this activity is to enhance the knowledge acquired throughout the semester as well as the development of skills.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tec

Mapping Binary Liquid-Vapor or Liquid-Liquid-Vapor Equilibria Regions, including the Different Azeotropic Behaviours, as a Function of the NRTL Binary Parameters

13th Mediterranean Congress of Chemical Engineering (Sociedad Española de Química Industrial e Ingeniería Química, Fira Barcelona, Expoquimia), Barcelona, September 30-October 3, 2014As it is very well know, the synthesis and design of separation processes requires the use of models to represent the phase equilibrium data, which involves the previous correlation of experimental data to obtain the values of the corresponding parameters. In previous works, we have studied the capabilities and limitations of the classical GE models used in phase equilibrium data correlations, such as NRTL model, in representing the behaviour of different LV, LL and LLS equilibrium data. In the preset work, the relations between the binary parameters Aij of the NRTL model and the existence of different equilibrium regions (i.e.: LV, LL or LLV), as well as the different possible azeotropic behaviours are analyzed for different component systems. The Gibbs free enthalpy curve and the corresponding y-x and T-x,y diagrams along a matrix of Aij parameters has been studied within a range including the typical values observed in DECHEMA Chemistry Data Series

Threading Through Macrocycles Enhances the Performance of Carbon Nanotubes as Polymer Fillers

In this work we study the reinforcement of polymers by mechanically interlocked derivatives of single-walled carbon nanotubes (SWNTs). We compare the mechanical properties of fibers made of polymers and of composites with pristine single-walled carbon nanotubes (SWNTs), mechanically interlocked derivatives of SWNTs (MINTs) and the corresponding supramolecular models. Improvements of both Young's modulus and tensile strength of up to 200 % were observed for the polystyrene-MINTs samples with an optimized loading of just 0.01 wt.%, while the supramolecular models with identical chemical composition and loading showed negligible or even detrimental influence. This behavior is found for three different types of SWNTs and two types of macrocycles. Molecular dynamics simulations show that the polymer adopts an elongated conformation parallel to the SWNT when interacting with MINT fillers, irrespective of the macrocycle chemical nature, whereas a more globular structure is taken upon facing with either pristine SWNTs or supramolecular models. The MINT composite architecture thus leads to a more efficient exploitation of the axial properties of the SWNTs and of the polymer chain at the interface, in agreement with experimental results. Our findings demonstrate that the mechanical bond imparts distinctive advantageous properties to SWNT derivatives as polymer fillers.Comment: 39 pages, 19 figure

The Fusarium oxysporum f. sp. ciceris/Cicer arietinum pathosystem: a case study of the evolution of plantpathogenic fungi into races and pathotypes

The use of resistant cultivars is one of the most practical and costefficient strategies for managing plant diseases. However, the efficiency of resistant cultivars in disease management is limited by pathogenic variability in pathogen populations. Knowledge of the evolutionary history and potential of the pathogen population may help to optimize the management of disease-resistance genes, irrespective of the breeding strategy used for their development. In this review, we examine the diversity in virulence phenotypes of Fusarium oxysporum f. sp. ciceris, the causal agent of Fusarium wilt of chickpeas, analyze the genetic variability existing within and among those phenotypes, and infer a phylogenetic relationship among the eight known pathogenic races of this fungus. The inferred intraspecific phylogeny shows that each of those races forms a monophyletic lineage. Moreover, virulence of races to resistant chickpea cultivars has been acquired in a simple stepwise pattern, with few parallel gains or losses. Although chickpea cultivars resistant to Fusarium wilt are available, they have not yet been extensively deployed, so that the stepwise acquisition of virulence is still clearly evident. [Int Microbiol 2004; 7(2):95–104

Effectiveness of Smartphone Devices in Promoting Physical Activity and Exercise in Patients with Chronic Obstructive Pulmonary Disease: A Systematic Review.

No procedeThe objectives of this systematic review were to analyse existing evidence on the efficacy of smartphone devices in promoting physical activity (PA) in patients with chronic obstructive pulmonary disease (COPD) and to identify the validity and precision of their measurements. A systematic review was undertaken across nine electronic databases: WOS Core Collection, PubMed, CINAHL, AMED, Academic Search Complete, Cochrane Central Register of Controlled Trials, SciELO, LILACS and ScienceDirect. Randomized and non-randomized controlled clinical trials were identified. To obtain additional eligible articles, the reference lists of the selected studies were also checked. Eligibility criteria and risk of bias were assessed by two independent authors. A total of eight articles met eligibility criteria. The studies were focused on promoting PA (n = 5) and the precision of device measurements (n = 3). The effectiveness of smartphones in increasing PA level (steps/day) at short and long term is very limited. Mobile-based exercise programs reported improvements in exercise capacity (i.e. incremental Shuttle-Walk-Test) at short and long term (18.3% and 21%, respectively). The precision of device measurements was good-to-excellent (r = 0.69-0.99); however, these data should be interpreted with caution due to methodological limitations of studies. The effectiveness of smartphone devices in promoting PA levels in patients with COPD is scarce. Further high-quality studies are needed to evaluate the effectiveness of smartphone devices in promoting PA levels. Registration number: CRD42016050048.NoActividad Física y DeporteTerapia y Rehabilitació

Geometrical aspects of the azeotropic liquid-liquid-vapour phase equilibria

The ternary isobaric liquid-liquid-vapour and liquid-vapour equilibrium can be very complex and may present a wide variety of three-dimensional representations, which sometimes are not very well understood. This paper presents several examples of possible complex spatial behaviours with different kind of azeotropes. These examples have been selected to clarify the expected projections deduced from the binaries and to help in the understanding of these type of equilibrium as well as in the experimental data determination and interpretation.Universidad de Alicant

The understanding of the three-dimensional graphical behavior of the L-L-S phase equilibrium as a valuable tool to avoid spurious or incoherent experimental data

The complexity and variety of possible behaviors of the quaternary liquid-liquid, liquid-liquid-solid equilibrium at constant temperature are very high and, sometimes, are not well understood. It is not difficult to find references in literature where important misinterpretations and mistakes are committed as a consequence of applying a non-adequate experimental methodology and a lack of the spatial point of view. Thus, the objective of the present paper is to show several examples where special behaviors are selected to clarify some aspects concerning the experimental determination and graphical representation of liquid-liquid-solid equilibrium data, and emphasize the importance of the knowledge and consideration of the qualitative expected behavior of the system under study, obtained from the binaries.Universidad de Alicant

Robust program for LLSE data correlation of ternary systems

The existing commercial software packages (like Dechema Data Preparation Package (DPP) and the regression utilities of Chemical Engineering simulators like Chemcad) have been widely used and their extensive capabilities are well-known. Nevertheless, and as long as LLE calculations is concerned, they have been designed for the simplest equilibrium behaviour. For example, for ternary systems it is only possible the correlation of type 1 and type 2 LLE data. None of these applications allows for the correlation of type 0 LLE, type 3 LLLE or type 4 LLSE systems. To enable a possible extension of such software, a robust calculation algorithm to compute phase equilibria among condensed phases for all these more complicated behaviours has been developed.Vicepresidency of Research (University of Alicante) and Generalitat Valenciana (GV/2007/125)