Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations

Abstract

The temperature dependence of the bulk modulus of polyisoprene has been studied using molecular dynamics simulations. Virtual polyisoprenes have been submitted to volume contractions above and below the glass transition. Bulk modulus has been observed to be linearly dependent on temperature both above and below the glass transition respectively, and it dropped by a factor of about 2 while temperatures was risen above the glass transition. By monitoring the energy changes during volume contractions, it was observed that the bulk modulus arises mainly from the Van de Waals interactions. Nevertheless, the entropy contribution to the bulk modulus becomes significant above the glass transition. At a first order, the entropy part of the bulk modulus can be considered as independent on the temperature.