Monomer unit distribution, simulation

The influence of selectivity in the initiation, termination or chain transfer steps on the distribution of monomer units within the copolymer chain is usually neglected. Galbraith et a .u provided the first detailed analysis of these factors. They applied Monte Carlo simulation to examine the influence of the initiation and termination steps on the compositional heterogeneity and molecular weight distribution of binary and ternary copolymers. Spurting et a/.250 extended this... 

Recent studies showed that amphiphilic properties have to be taken into account for most water-soluble monomer units when their behavior in water solutions is considered. The amphiphilic properties of monomer units lead to an anisotropic shape of the polymer structures formed under appropriate conditions, which is confirmed both by computer simulation and experimental investigations. The concept of amphiphilicity applied to the monomer units leads to a new classification based on the interfacial and partitioning properties of the monomers. The classification in question opens a broad prospective for predicting properties of polymer systems with developed interfaces (i.e., micelles, polymer globules, fine dispersions of polymer aggregates). The relation between the standard free energy of adsorption and partition makes it possible to estimate semiquantitatively the distribution between the bulk and the interface of monomers and monomer units in complex polymer systems. 

These two probabilities are used to build chains, one by one, during the simulation. A random number is generated between 0 and 1 and its value is compared to P (or P ). If the random number is lower than / p, the chain grows by one monomer unit otherwise, it terminates. The CLD can be obtained through this approach after the generation of a sufficiently large number of polymer chains generally, several hundred thousand chains are required to obtain a smooth distribution. 

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