Temperature influence on the structure and dynamics of polymers at the interface: Atomistic molecular dynamics simulation of atactic polystyrene nanoconfined between graphene surfaces

Detailed atomistic molecular dynamics simulations are done on the polystyrene oligomers nanoconfined between parallel graphene surfaces at high (400 K) and low temperatures (300 K) and at 101 kPa using a new method, to quantify the surface effect and the temperature influence on a number of structural and dynamical properties of nanoconfined oligomers. Our findings indicate that the surface effect on the alteration in the chain structure at the interface (compared to the structure of the unperturbed chain) and the interphase thickness, determined in this regards, are temperature insensitive. The surface influence on the dynamic deceleration (compared to the dynamics of the unperturbed chain) and the interphase thickness, determined in terms of alteration in chain dynamics, are temperature dependent. The magnitude of temperature-dependency of the dynamic deceleration at the interface depends on the time scale of the dynamical property of interest. Stronger temperature-dependencies are observed for longer-time dynamical properties.