GE models and algorithms for condensed phase equilibrium data regression in ternary systems: limitations and proposals

Phase equilibrium data regression is an unavoidable task necessary to obtain the appropriate values for any model to be used in separation equipment design for chemical process simulation and optimization. The accuracy of this process depends on different factors such as the experimental data quality, the selected model and the calculation algorithm. The present paper summarizes the results and conclusions achieved in our research on the capabilities and limitations of the existing GE models and about strategies that can be included in the correlation algorithms to improve the convergence and avoid inconsistencies. The NRTL model has been selected as a representative local composition model. New capabilities of this model, but also several relevant limitations, have been identified and some examples of the application of a modified NRTL equation have been discussed. Furthermore, a regression algorithm has been developed that allows for the advisable simultaneous regression of all the condensed phase equilibrium regions that are present in ternary systems at constant T and P. It includes specific strategies designed to avoid some of the pitfalls frequently found in commercial regression tools for phase equilibrium calculations. Most of the proposed strategies are based on the geometrical interpretation of the lowest common tangent plane equilibrium criterion, which allows an unambiguous comprehension of the behavior of the mixtures. The paper aims to show all the work as a whole in order to reveal the necessary efforts that must be devoted to overcome the difficulties that still exist in the phase equilibrium data regression problem.

Nano-biocomposite films with modified cellulose nanocrystals and synthesized silver nanoparticles

Ternary nano-biocomposite films based on poly(lactic acid) (PLA) with modified cellulose nanocrystals (s-CNC) and synthesized silver nanoparticles (Ag) have been prepared and characterized. The functionalization of the CNC surface with an acid phosphate ester of ethoxylated nonylphenol favoured its dispersion in the PLA matrix. The positive effects of the addition of cellulose and silver on the PLA barrier properties were confirmed by reductions in the water permeability (WVP) and oxygen transmission rate (OTR) of the films tested. The migration level of all nano-biocomposites in contact with food simulants were below the permitted limits in both non-polar and polar simulants. PLA nano-biocomposites showed a significant antibacterial activity influenced by the Ag content, while composting tests showed that the materials were visibly disintegrated after 15 days with the ternary systems showing the highest rate of disintegration under composting conditions.

Phase equilibria of the water + 1-butanol + toluene ternary system at 101.3 kPa

Isobaric vapour–liquid and vapour–liquid–liquid equilibrium data for the water + 1-butanol + toluene ternary system were measured at 101.3 kPa with a modified VLE 602 Fischer apparatus. In addition, the liquid–liquid equilibrium data at 313.15 K were measured and compared with data from other authors at different temperatures. The system exhibits a ternary heterogeneous azeotrope whose temperature and composition have been determined by interpolation. The thermodynamic consistency of the experimental vapour–liquid and vapour–liquid–liquid data was checked by means of the Wisniak’s Li/Wi consistency test. Moreover, the vapour–liquid and the liquid–liquid equilibrium correlation for the ternary system with NRTL and UNIQUAC models, together with the prediction made with the UNIFAC model, were studied and discussed.

A Computational Model of the Belief System Under the Scope of Social Communication

This paper presents an approach to the belief system based on a computational framework in three levels: first, the logic level with the definition of binary local rules, second, the arithmetic level with the definition of recursive functions and finally the behavioural level with the definition of a recursive construction pattern. Social communication is achieved when different beliefs are expressed, modified, propagated and shared through social nets. This approach is useful to mimic the belief system because the defined functions provide different ways to process the same incoming information as well as a means to propagate it. Our model also provides a means to cross different beliefs so, any incoming information can be processed many times by the same or different functions as it occurs is social nets.