Grains, block copolymer

Block copolymers spontaneously self-assemble into interesting microstructures in dilute solution, in the bulk, and in the presence of surfaces and interfaces. Monte Carlo simulations of coarse-grained block copolymers on simple lattices have been used in the last few years to investigate the generic properties of block copolymers [1,2]. Since the coarse-grained chains are not atomistic, it is diflBcult to make a one-to-one comparison of a simulation and a spe-... 

The self-assembly of block polymers, in the bulk, thin film and solution states, produces uniformly sized nanostructured patterns that are very useful for nanofabrication. Optimal utilization of these nanoscopic patterns requires complete spatial and orientational control of the microdomains. However, the microdomains in the bulk state normally have grain sizes in the submicron range and have random orientations. In block copolymer thin films, the natural domain orientations are generally not desirable for nanofabrication. In particular, for composition-asymmetric cylindrical thin films, experimental... 

The polydomain structure which exists in unoriented hexagonal block copolymers may be seen in Fig. 2.10(a) where the TEM of a PS P2VP diblock (/>s = 0.70) shows two grains which are imaged parallel and perpendicular to the... 

This review has illustrated various properties of multiphase polymer systems obtained from computer simulation. Three modeling techniques - atomistic, coarse-grained, and atomistic-continuum modeling - are applied to miscibility of homopolymer/copolymer and homopolymer/homopolymer blends, compat-ibilizing effect of block copolymers, and mechanical properties of semicrystalline polymers, respectively. 

Keywords Block copolymers, Coarse-grained models, Collective phenomena. Computer simulation, Fusion, Lipid membranes, Monte Carlo techniques, Poly-mersome, Pore formation, Self-assembly, Self consistent field theory, Vesicle... 

What is usually defined as multiscale modeling at this time is far less ambitious. It can best be characterized as a serial approach. It involves the physically robust use of parameters obtained as output in one scale of simulation, as input parameters in simulations at a more coarse-grained scale. There has obviously already been sufficient progress to enable one to combine the same types of modeling techniques quite effectively to predict the morphologies and properties of many types of mixtures, solutions, dispersions, blends, block copolymers and composites as well as to characterize the interfaces between different phases in such systems. 

Also the ordering of block copolymers in two space dimensions has been simulated [351]. In this case attractive energies between AA and BB pairs were used and in addition to the ordering a strong segregation between polymers and vacancies was observed. Coarse-grained models of block copolymers, where ad... 

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