Journal article
Linear viscoelastic shear and bulk relaxation moduli in poly(tetramethylene oxide) (PTMO) using united-atom molecular dynamics
Z Shireen, E Hajizadeh, P Daivis, C Brandl
Computational Materials Science | ELSEVIER | Published : 2023
Abstract
A quantitative understanding and prediction of the viscoelastic relaxation behavior of polymer melts is required to build up predictive multiscale models, which can be utilized for the practical design of viscoelastic materials. We report the application of the Green–Kubo method to compute the common shear relaxation modulus and the rarely reported bulk relaxation modulus for a realistic united atom model of poly(tetramethylene oxide) (PTMO), which is one key components of the segmented polyurethane (PU) elastomers. The temperature and molecular weight dependent viscoelastic behavior is investigated in detail by computing the bulk relaxation modulus K(t) along with shear relaxation modulus G..
View full abstractRelated Projects (1)
Grants
Funding Acknowledgements
This research is supported by the Commonwealth of Australia as represented by the Defence Science and Technology Group of the Department of Defence. We also acknowledge and thank Spartan-HPC, Argali-HPC and Melbourne Research Cloud at Faculty of Engineering and Information Technology, The University of Melbourne, for providing us the computing facility.