Abstract
This paper presents our study on the use of dissipative particle dynamics (DPD) simulations to discover the flow behavior in ultra high molecular weight polyethylene/polyamide 6 (UHMWPE/PA6) blends associated with extensional-shear coupled flow, based on the Souza-Martins method, for the first time. By way of simulations, we aimed at investigating the mesoscopic morphology and alignment behavior in response to extensional-shear coupled flow, in comparison with simple shear flow and simple extensional flow. Our results reveal that the aggregation of polymers is noticeable under zero flow, as expected. Within the considered range of extensional-shear coupled rates, the morphology transforms from micelle-like clusters to a chain-like network structure by increasing coupled rates from 0.01 to 2.0. Furthermore, it shows a linear distribution along the flow direction at a high coupled rate. It can be concluded that the flow behaviors in UHMWPE/PA6 blends are significantly impacted by extensional-shear coupled rates. The orientation behavior induced by extensional-shear coupled flow is more obvious than shear flow, even though flow variations and mass fractions yield less effects on the distribution behaviors of UHMWPE/PA6 blends. The DPD results are verified by mean square displacement (MSD) as a function of simulation time and relative concentration distribution along Z direction.
Highlights
It is well-established that morphology and interfacial behavior play key roles in the rheological properties, when blending or mixing immiscible polymer melts, and affects the final mechanical properties of the blends [1,2]
The Souza-Martins method is found to function more effectively under an extensional–shear coupled flow field, than Lees–Edwards boundary conditions. In this contribution, we present a study on the use of dissipative particle dynamics (DPD) simulations to investigate the flow behavior in ultrahigh molecular weight polyethylene (UHMWPE)/polyamide 6 (PA6) blends subjected to extensional–shear coupled flow by varying extensional–shear coupled rates, in comparison with simple shear flow and simple extensional flow, based on the Souza-Martins method
The Lees–Edwards boundary conditions have been commonly applied in molecular dynamics (MD) to generate a shear flow with a constant shear rate and extended into DPD to eliminate the wall effect, in which the periodic boundary conditions are applied for the whole domain, including the top and bottom boundaries
Summary
Junxia Wang 1,† , Ping Li 1,† , Changlin Cao 1 , Shijie Ren 2 and Dingshan Yu 1, *. Key Laboratory for Polymeric Composite and Functional Materials of Ministry of Education and Key. Laboratory of High Performance Polymer-based Composites of Guangdong Province, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China. State Key Laboratory of Polymer Materials Engineering, Sichuan University, Chengdu 610065, China. These authors made an equal contribution to this work
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