An investigation into the local segmental dynamics of polyethylene: An isothermal'isobaric molecular dynamics study

摘要: Molecular dynamics simulations of unentangled linear polyethylene melts have been performed for systems composed 10 chains 100 united atoms over a pressure range 1 to 5000 bar and temperature 375 475 K. Transition rates, activation volumes, energies are in good agreement with values from similar quoted literature well above T g . Second-neighbor torsional angle coupling is observed increase increasing decreasing temperature. The lifetime this between conformational events presented the first time. Geometric autocorrelation functions analyzed terms their distribution relaxation times reveal process on time scale few picoseconds another nanoseconds. An intermediate develops these two scales at high low