Journal of Polymer Science Part B: Polymer Physics, Vol.38, No.13, 1812-1823, 2000
Spectra analysis for macromolecular systems: Chain-length effects in polymer particles
A complete set of frequencies for the density of states spectrum g(omega) is obtained for 6000-atom polymer particles involving all 18,000 degrees of freedom. We efficiently generate the particle using molecular dynamics and molecular mechanics, and systematically analyze the spectra and thermal properties as a function of chain lengths: from one to 100 monomers. The density of states spectrum g(omega) shows a higher number of low-frequency modes for the polymer particle with a smaller chain length, which results in a higher heat capacity at low temperature. Gibbs free energy was also calculated for the formation of a particle from a crystal as a function of temperature to evaluate thermal stability of those systems.