화학공학소재연구정보센터
Journal of Polymer Science Part B: Polymer Physics, Vol.34, No.1, 37-45, 1996
Chain Elastic-Modulus of Polyethylene - A Spectroscopically Determined Force-Field (Sdff) Study
Our SDFF for linear saturated hydrocarbon chains has been used to calculate the chain modulus of isolated and crystalline chains of n-alkanes of varying lengths. This has been done for static deformations and for the dynamic deformation in the longitudinal acoustic mode (LAM). Extrapolation to infinite chain length gives a common value of the room-temperature crystal modulus of 303 GPa (also obtained in an infinite chain calculation). Experimental Raman LAM measurements, corrected for chain-end interactions, give a modulus of 305 GPa, in excellent agreement. Problems with the experimental values obtained by inelastic neutron scattering and x-ray diffraction are discussed.