TY - JOUR
T1 - Spectra analysis for macromolecular systems
T2 - chain-length effects in polymer particles
AU - Fukui, Kazuhiko
AU - Sumpter, Bobby G.
AU - Noid, Donald W.
AU - Yang, Chao
AU - Tuzun, Robert E.
PY - 2000/7/1
Y1 - 2000/7/1
N2 - A complete set of frequencies for the density of states spectrum g(ω) 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(ω) 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.
AB - A complete set of frequencies for the density of states spectrum g(ω) 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(ω) 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.
UR - http://www.scopus.com/inward/record.url?scp=0033689002&partnerID=8YFLogxK
U2 - 10.1002/1099-0488(20000701)38:13<1812::AID-POLB140>3.0.CO;2-O
DO - 10.1002/1099-0488(20000701)38:13<1812::AID-POLB140>3.0.CO;2-O
M3 - Article
AN - SCOPUS:0033689002
SN - 0887-6266
VL - 38
SP - 1812
EP - 1823
JO - Journal of Polymer Science, Part B: Polymer Physics
JF - Journal of Polymer Science, Part B: Polymer Physics
IS - 13
ER -