Polymer design case study 3 - chapter

The case studies cover key applications in chemical process industries, from petrochemistry to polymers and biofuels. The selection of processes was confronted with the problem of availability of sufficient design and technology data. The development of the flowsheet and its integration is based on employing a systems viewpoint and systematic process synthesis techniques, amply explained over three chapters. In consequence, the solution contains elements of originality, but in each case this is compared to schemes and economic indices reported in the literature. 

This introductory case study presents the key features of a conceptual process design by using the systematic methods presented in the previous chapters. The selected process is the manufacture of cyclohexanone, a key intermediate in the production of e-caprolactam and adipic acid, which are basic materials for nylon-type polymers. 

Finally, we were led to the last stage of research where we treated the crystallization from the melt in multiple chain systems [22-24]. In most cases, we considered relatively short chains made of 100 beads they were designed to be mobile and slightly stiff to accelerate crystallization. We could then observe the steady-state growth of chain-folded lamellae, and we discussed the growth rate vs. crystallization temperature. We also examined the molecular trajectories at the growth front. In addition, we also studied the spontaneous formation of fiber structures from an oriented amorphous state [25]. In this chapter of the book, we review our researches, which have been performed over the last seven years. We want to emphasize the potential power of the molecular simulation in the studies of polymer crystallization. 

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