Molecular dynamics simulations on the blends of poly(vinyl pyrrolidone) and poly(bisphenol‐A‐ether sulfone)

Molecular simulations are the most important tools to predict the properties of polymers and their blends. In this work, we have predicted the blend incompatibility of poly(n‐vinyl pyrrolidone) (PVP) and poly(bisphenol‐A‐ether sulfone) (PES). Atomistic simulations were performed to compute the Flory‐Higgins interaction parameter over all the compositions ranging from 90 to 10% of the individual polymers, which confirmed that the blends are incompatible (Bhattacharya et al., J Membr Sci 2003, 227, 23). Kinetics of phase separation was examined via density profiles calculated using MesoDyn approach. For incompatible blends, the critical value of 0.32 computed from the Flory‐Huggins theory agreed with the value of 0.29, suggesting the validity of our approach.