Abstract
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. © 1996 John Wiley & Sons, Inc.
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