Macromolecules, Vol.42, No.22, 9063-9071, 2009
Design of Copolymers with Tunable Randomness Using Discontinuous Molecular Dynamics Simulation
We present the results of discontinuous molecular dynamics simulations of a "coloring" reaction performed on A-type homopolymers having length ranging from 100 to 300 units in implicit solvents. The transformation of selected A-type monomers to B-type units along the macromolecule produces A(1-x)-co-B-x random copolymers, where x is the mole fraction of B (= degree of "coloring"). We demonstrate that for a fixed A-B interaction strength the comonomer distribution of A and B units in A(1-x)-co-B-x can be tuned to range from "purely random" to "random-blocky" by adjusting both the degree of "coloring" and the solubility of the A and B segments with respect to the implicit solvent. In general, increasing the solubility of the A-type homopolymer or the degree of coloring results in a decrease in blockiness in the comonomer distribution. In addition, decreasing the solubility of the B species in the implicit solvent increases the tendency of the A(1-x)B(x) copolymer to form "random-blocky" sequences.