화학공학소재연구정보센터
Polymer, Vol.38, No.18, 47-51, 1997
Molecular-Dynamics Simulations of a Poly(Ethylene Oxide) Surface
Potentials developed earlier for crystalline and amorphous bulk PEO systems have been used for the MD simulation of a PEO surface model. The surface comprises the outer region of a 122 Angstrom-thick sheet of PEO in which the PEO, -(CH2-CH2-O)(n)- chains run obliquely across the cell, and are terminated by C2H5 ethyl groups. The atoms on one side of the sheet are tethered to facilitate a satisfactory Ewald summation. The sheet expands from its ’crystalline’ width of 122 Angstrom to 128 Angstrom in the simulated model. Simulations were performed at three temperatures : 300 K, 400 K and 500 K. Different behaviour in the surface layer was found compared to that in the bulk. The structural and dynamical properties of the surface were analyzed at each temperature.