Some examples of modeling in chemical engineering: thermal treatment of polymers, phase equilibrium calculations and process design

Presentation submitted to PSE Seminar, Chemical Engineering Department, Center for Advanced Process Design-making (CAPD), Carnegie Mellon University, Pittsburgh (USA), October 2012.

DSC study of transitions involved in thermal treatment of foamable mixtures of PE and EVA copolymer with azodicarbonamide

The transitions and reactions involved in the thermal processing of binary mixtures of polyethylene and poly(ethylene-co-vinyl acetate) copolymers with different concentrations of a foaming agent (azodicarbonamide) were studied using differential scanning calorimetry (DSC). The effect of ZnO as a kicker also was discussed. The temperature at the maximum rate and the heat evolved were measured for all the processes—melting, transitions, and reactions—all the mixtures prepared were measured and compared. Azodicarbonamide decomposed differently depending on the polymeric matrix. These data can be very useful for the plastic processing industry.

The imprint of the crustal magnetic field on the thermal spectra and pulse profiles of isolated neutron stars

Isolated neutron stars (NSs) show a bewildering variety of astrophysical manifestations, presumably shaped by the magnetic field strength and topology at birth. Here, using state-of-the-art calculations of the coupled magnetic and thermal evolution of NSs, we compute the thermal spectra and pulse profiles expected for a variety of initial magnetic field configurations. In particular, we contrast models with purely poloidal magnetic fields to models dominated by a strong internal toroidal component. We find that, while the former displays double-peaked profiles and very low pulsed fractions, in the latter, the anisotropy in the surface temperature produced by the toroidal field often results in a single pulse profile, with pulsed fractions that can exceed the 50–60 per cent level even for perfectly isotropic local emission. We further use our theoretical results to generate simulated ‘observed’ spectra, and show that blackbody (BB) fits result in inferred radii that can be significantly smaller than the actual NS radius, even as low as ∼1–2 km for old NSs with strong internal toroidal fields and a high absorption column density along their line of sight. We compute the size of the inferred BB radius for a few representative magnetic field configurations, NS ages and magnitudes of the column density. Our theoretical results are of direct relevance to the interpretation of X-ray observations of isolated NSs, as well as to the constraints on the equation of state of dense matter through radius measurements.

The influence of surfactant loading level in a montmorillonite on the thermal, mechanical and rheological properties of EVA nanocomposites

In this work, montmorillonite (Mt) has been organically modified with ethyl hexadecyl dimethyl ammonium (EHDDMA) in 20, 50, 80 and 100% of the nominal exchange capacity (CEC) of the Mt. A full characterization of the organo-montmorillonite (OMt) obtained has been made, including thermal analysis, X-Ray Diffraction, elemental analysis CHN and nitrogen adsorption. According to the results, 12% in mass of the surfactant added is strongly retained by the Mt. When the mass percentage of EHDDMA exchanged in the OMt is increased up to this level, the interactions OMt–EHDDMA are steeply reduced depending on the EHDDMA content. Clay polymer nanocomposites (CPN) were prepared by melt mixing of EVA and different loads of OMt. The CPN were compress molded to obtain 1 mm thick sheets, which have been characterized according to their mechanical, thermal and rheological behaviors. The major changes in the structure of the OMt are obtained for low contents of EHDDMA. Nevertheless, the CPN containing OMt exchanged at 20 and 50% of the CEC show relatively low effect of the EHDDMA while the mechanical response and rheological behavior of CPN with OMt modified at 80 and 100% of the CEC are much more pronounced.

What can physical, biotic and chemical features of a tree hollow tell us about their associated diversity?

Tree hollows are keystone structures for saproxylic fauna and host numerous endangered species. However, not all tree hollows are equal. Many variables including physical, biotic and chemical ones, can characterise a tree hollow, however, the information that these could provide about the saproxylic diversity they harbour has been poorly explored. We studied the beetle assemblages of 111 Quercus species tree hollows in four protected areas of the Iberian Peninsula. Three physical variables related to tree hollow structure, and two biotic ones (presence of Cetoniidae and Cerambyx species recognised as ecosystem engineers) were measured in each hollow to explore their relative effect on beetle assemblages. Moreover, we analysed the chemical composition of the wood mould in 34 of the hollows, in order to relate beetle diversity with hollow quality. All the environmental variables analysed (physical and biological) showed a significant influence on saproxylic beetle assemblages that varied depending on the species. Furthermore, the presence of ecosystem engineers affected both physical and chemical features. Although wood mould volume, and both biotic variables could act as beetle diversity surrogate, we enhance the presence of Cetoniidae and Cerambyx activity (both easily observable in the field) as indicator variables, even more if both co-occur as each affect to different assemblages. Finally, assimilable carbon and phosphorous contents could act as indicator for past and present beetle activity inside the cavity that could become a useful tool in functional diversity studies. However, an extension of this work to other taxonomic groups would be desirable.

Physical and chemical evaluation of furniture waste briquettes

Furniture waste is mainly composed of wood and upholstery foam (mostly polyurethane foam). Both of these have a high calorific value, therefore, energy recovery would be an appropriate process to manage these wastes. Nevertheless, the drawback is that the energy content of these wastes is limited due to their low density mainly that of upholstery foam. Densification of separate foam presents difficulties due to its elastic character. The significance of this work lies in obtaining densified material by co-densification of furniture wood waste and polyurethane foam waste. Densification of furniture wood and the co-densification of furniture wood waste with polyurethane foam have been studied. On the one hand, the parameters that have an effect on the quality of the furniture waste briquettes have been analysed, i.e., moisture content, compaction pressure, presence of lignin, etc. The maximum weight percentage of polyurethane foam that can be added with furniture wood waste to obtain durable briquettes and the optimal moisture were determined. On the other hand, some parameters were analysed in order to evaluate the possible effect on the combustion. The chemical composition of waste wood was compared with untreated wood biomass; the higher nitrogen content and the concentration of some metals were the most important differences, with a significant difference of Ti content.