Abstract
We present a comparison of Polymer Reference Interaction Site Model (PRISM) theory and molecular dynamics (MD) simulations for studying amphiphilic block copolymers in solution. We use a generic coarse-grained model to represent amphiphilic A–B block copolymers in implicit solvent with the solvophobicity of the B segments captured using effective B–B pairwise attraction modeled using the Lennard-Jones potential. We study the assembly of the amphiphilic A–B block copolymer as a function of solvophobicity for varying copolymer sequences (diblock and triblock) and composition (solvophobic-rich or solvophilic-rich). The PRISM theory equation along with the atomic Percus–Yevick closure is solved to obtain the intermolecular pair correlations in real space, g(r), and structure factors in Fourier space, S(k), for block copolymer solutions at increasing values of solvophobicity. The real-space intermolecular pair correlation functions and structure factors from PRISM theory and from MD simulations are compared di...
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call