Abstract
We report first results of a systematic study of the properties of thermo-responsive polymer chains of poly(N-isopropylacrylamide) (PNIPAM), which are endgrafted onto the inner surfaces of a slab pore of approximately 9nm width. We have systematically varied the strength of the PNIPAM–surface interaction energy to estimate the variation of the extent of the thermo-responsive effect on different surfaces. For weak to intermediate PNIPAM–surface interactions, the MD simulations show thermo-responsive behavior as characteristic changes of the radius of gyration and other measures of the polymer structure and polymer–water interactions, when comparing simulations below (at 280K) and above (at 320K) the lower critical solution temperature of PNIPAM, which is at 305K. When the PNIPAM–surface interactions become stronger, the polymer loses its thermo-responsive behavior and is adsorbed flatly on the pore walls at both investigated temperatures.
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