Computational Approaches for Structure Formation in Multicomponent Polymer Melts

Computational Approaches for Structure Formation in Multicomponent Polymer Melts 

1) The shape of a long flexible macromolecule in a melt is Gaussian and solely described by its mean-squared end-to-end distance, This parameter serves to identify the unit of length. Obviously, it does not explicitly depend on the number of effective interaction centers that are used to describe the molecular contour. 

2) The suppression of the density fluctuations can either be described by an incompressibility constraint or by a finite but small compressibility, 1 /x, of the dense polymeric liquid. It is important to realize that this constraint can be 

3) The molecular density is parameterized by the invariant degree of polymerization where and N denote the density of coarse-grained 

4) The incompatibility between molecules is described by the product of the Flory-Huggins parameter, %, and the number of segments, N, per molecule. X denotes the strength of repulsion between different segments. The product, XN, parameterizes the repulsion between molecules in a polymer blend or the distinct blocks of the diblock copolymer. 

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Multicomponent melts that are commonly found in such varied situations as material fabrification, reinforcement, blending, and so on are discussed in the chapter by Muller ( Computational Approaches for Structure Formation in Multi-component Polymer Melts ). Only equilibrium properties are discussed along with computational approaches for coarse-grained models in the mean field approximation. Both hard-core and soft-core models are used to cover a multitude of scales of length, time, and energy. Attention is also paid to methods that go beyond the mean field approximation. 

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