Atomic structure of a high polymer melt

¹ CSIRO Molecular Science - Bag 10, Clayton South, Victoria 3169, Australia
² Department of Chemical Engineering, University of Patras GR 26500 Patras, Greece, and Institute of Chemical Engineering and High Temperature Chemical Processes GR 26500 Patras, Greece
³ NEC Australia Pty Ltd - 635 Ferntree Gully Rd, Glen Waverley 3150, Australia

Corresponding author: a.uhlherr@molsci.csiro.au

Received: 3 September 2001
Accepted: 29 November 2001

Abstract

We report a quantitative analysis of the detailed equilibrium atomic structure of molten linear polyethylene, obtained using directed bridging Monte Carlo computer simulation techniques. The polydisperse sample has an average chain length of 6000 backbone carbon atoms, or approximately 84000. This molecular weight greatly exceeds that used in previous atomistic simulation studies, and is typical of commercial grades that are widely used for injection moulded articles. This large-scale simulation allows direct measurement of such properties as the chain entanglement length, the characteristic ratio, and the extended-range intermolecular packing density fluctuations which give rise to the first sharp diffraction peak.