Parallel Monte Carlo simulations of coarse-grained flexible polymers to obtain structural phase diagrams

Abstract

In this computational study the focus is put on the thermodynamic behavior of coarse- grained models for flexible polymers. Structural transitions of polymer conformations as a function of monomer-monomer interaction range, as well as adsorption at curved surfaces of cylinders of different materials are unraveled. This is accomplished by utilizing the latest available technologies, such as high-end graphics processing units, and advanced general- ensemble Monte Carlo methods. A pseudophase diagram of a free 90-mer is constructed using a microcanonical analysis approach, to demonstrate the effect of interaction range changes to the liquid and solid structural phases. Various adsorbed polymer structures are determined for different types of cylindrical substrates. Complete pseudophase diagrams of a 30-mer adsorbed at 5 different materials are constructed.