Self-consistent-field method case studies

In the case of diblock copolymer melts, which are the simplest model system for the elucidation of structure formation processes involving BCPs in nanoporous hard templates, only the two immiscible blocks have to be considered as components. Self-consistent field methods were applied to study the morphologies of liquid diblock copolymer/homopolymer mixtures that were considered as a model system for triblock copolymers in sol solutions [182], of pure diblock copolymer melts [200-202], and of order-disorder transitions in diblock copolymer melts [203]. For example, Li et al. found for a model diblock copolymer that forms cylinders in the bulk... 

The group used experimental values to decide for or against alternative quantitative methods, and in other cases experimental difficulties in the preparation of certain compounds were circumvented by recourse to theoretical studies of their properties. In one instance, Alberte Pullman turned to butadiene, a relatively simple molecule studied previously by Mulliken s and Coulson s groups, to test the effects of introducing configuration interaction in the results of the self-consistent field method (A. Pullman 1954 Pullman and Baudet 1954). 

We close these introductory remarks with a few comments on the methods which are actually used to study these models. They will for the most part be mentioned only very briefly. In the rest of this chapter, we shall focus mainly on computer simulations. Even those will not be explained in detail, for the simple reason that the models are too different and the simulation methods too many. Rather, we refer the reader to the available textbooks on simulation methods, e.g.. Ref. 32-35, and discuss only a few technical aspects here. In the case of atomistically realistic models, simulations are indeed the only possible way to approach these systems. Idealized microscopic models have usually been explored extensively by mean field methods. Even those can become quite involved for complex models, especially for chain models. One particularly popular and successful method to deal with chain molecules has been the self-consistent field theory. In a nutshell, it treats chains as random walks in a position-dependent chemical potential, which depends in turn on the conformational distributions of the chains in... 

Table 7 lists 15 molecules [316,320,323-334] studied by a combination GED + LC NMR, which really means GED + IR + LC NMR because the conversion to an r structure always requires a knowledge of the force field. In the majority of cases, rotational constants were also used and, finally, for perfluorocyclopropene (No. 5) and y-picoline (No. 15) the highest integration of all methods was achieved GED + IR +MW + ab initio + LC NMR. Therefore, these two molecules serve as an example of the self-consistent molecular model shown in Fig. 4. 

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