Modelling thermoresponsive polymer brush by mesoscale computer simulations

We consider a functional surface comprising thermoresponsive polymer chains, the material that has found numerous technological and biomedical applications. However, to achieve required time length scales for computer modelling of such applications, one is compelled use coarse-grained mesoscopic approaches. The model used here based on previous work [Soto-Figueroa et al., Soft Matter, 8, 1871 (2012)], it mimics principal feature poly(N-iso-propylacrylamide) (PNIPAM), namely, rapid change its hydrophilicity at lower critical solution temperature (LCST). For case an isolated chain, we discuss scaling properties radius gyration, end-to-end distance, various distribution functions, density profile monomers below above LCST. thermoresposive brush, search optimum grafting which in brush height, upon crossing LCST, reaches maximum value. interpretation thermoresponse, terms Alexander-de Gennes blobs level solvation chains provided.