A review on the relaxation dynamics analysis of unentangled polymers with different structures. Issue 10 (24th July 2021)

• Record Type: Journal Article
• Authors: Wong, Chi Pui Jeremy; Choi, Phillip
• Is Part Of: Molecular simulation. Volume 47:Issue 10/11(2021)
• Page Start: 888
• Page End: 899
• Publication Date: 2021-07-24
• Subjects: Proper orthogonal decomposition -- nonlinear dynamics -- molecular dynamics -- relaxation times -- eigenmodes; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2020.1810851
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: Relaxation dynamics of unentangled polymer melts (with a chain length below N = 100 for polyethylene) can be studied by performing either Rouse mode or relaxation mode analysis, such as proper orthogonal decomposition. The former mode analysis can be derived analytically from the linear equation of motion of polymers with the inclusion of inertia term, whereas the latter is designed for the case when the numerical solution to a highly nonlinear equation of motion is known, such as MD simulation data. This article presents a summary of both approaches and their applications in the evaluation of zero-shear viscosity of polymer melts.