Representative Case Studies

The complexity of the steam-cracking plant is largely coimected with the type of feedstock treated. Among the various altemati es, how ever, the choice of naphtha oSers the most complete, and hence the most representative case study. This is because this petroleum cut constitutes one of the most wklelv used raw materials for the manufacture of ethylene, and also because its treatment includes that of ethane, by recycling in special furnaces. 

Over the past 25 years, a number of significant theoretical and algorithmic advances have been proposed towards incorporating solvent effects into quantum chemical computations. These methodologies were presented in Section 1.4. Interested readers looking for further computational details are referred to the monographs by Cramer and Jensen and comprehensive reviews by Tomasi, ° Cramer and Truhlar, and Mennucci. " This chapter presents representative case studies of aqueous-phase chemistry analyzed using quantum mechanical computations. 

The purpose of this chapter is to review recent progress in surface structural characterization of select oxide films, with particular emphasis on systems that are sensitive to some of the problems listed above. By thin , we mean a few monolayers up to -1000 A. We take the approach of addressing the issues of oxidation chemistry, either during or after film formation, and lattice and symmetry mismatch with the substrate. We examine representative case studies that illustrate the materials issues listed above. It is assumed that the reader is... 

From a mechanistic point of view, the direct use of O2 as oxidant has to meet two major problems. These are outlined below, followed by strategies for possible solutions. To this end, two representative case studies are discussed, illustrating the scope and limitations of gas-phase experiments. We omit experimental details and restrict ourselves to the fundamental requirements in the activation of O2 as deduced from model studies conducted with isolated species in the highly diluted gas phase, thus excluding complicating effects due to the presence of solvents, counter ions, aggregation, bulk phe-nomaia etc. (for reviews, see [7]). 

All of the aforementioned are accompanied and supported by extensive relevant data, occasionally via a specific representative case study the derived conclusions of which are transferable. Also, this resource contains several cited works, and is thus aimed to serve as a practical reference concerning the application aspect of surfactant-detergent formulations for engineers, technologists, scientists, technicians, regulators, and policymakers associated with the detergent industry. 

We are aware of only two reviews (book chapters) devoted solely to the theoretical smdy of oligothiophenes and polythiophenes [2, 3]. Since these were published in 1998 [2] and 1999 [3], the present chapter covers mostly research published after 1998. Due to the significant number of pubiications over the last 10 years that include theoretical studies on thiophene-containing compounds, we have not attempted to write a comprehensive review and to cover all available publications. Rather, our aim is to provide an overview of the field. We decided to concentrate on representative case studies of thiophene-containing compounds and not necessarily on the deepest or most comprehensive studies hence some other important studies are not covered in this review. Most theoretical studies were performed on oligomers however, where polymer calculations are available, they are also included in this review. We note that, since around 1996-99, density functional theory (DFT) has become the most popular computational tool in chemistry in general and in material chemistry in particular. Earlier reviews, published before 2000, concentrated... 

Transport Considerations Selection of Diabetes as Representative Case Study Encapsulation Motifi Specifications, Design, and Evaluation... 

Some representative case studies are rxrw given in which it is demonstrated how the problem of the determination of surface chemical changes induced by energetic particles in thin surface films of polymers can be solved by surface analysis. 

In this section, some representative case studies are discussed with the aim of illustrating the capabilities of the theoretical models sketched in the preceding sections for a reliable description of the structure, spectroscopy, and thermodynamics of small-to-larger organometalic systems, isolated in the gas phase and embedded in more complex environments. 

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