Dynamics of Selenium Chain Melts by MD Simulation

Abstract

A molecular dynamics (MD) study of liquid selenium modelled by linear chains is presented. The simulated thermodynamic state corresponds to the experimental density of 3570 Kgm⁻³ at 873 K. We have studied melts with chains of different lengths, varying in the range of 10–80 atoms, just up to the limit where the melts relax in the temporary and spatial length window (10¹ ns and 28.6 A) of the numerical experiment. The flexibility of the chains at the thermodynamic state considered enabled us the observation of different spatio temporal dynamics regimes, which can be described by the Rouse model for dense polymer solutions.

Key Words:

• Selenium
• chain melts
• Rouse model