(306h) Nonequilibrium Molecular Dynamics Simulations of Entangled Polymer Solutions Undergoing Planar Elongational Flows
- Conference: AIChE Annual Meeting
- Year: 2017
- Proceeding: 2017 Annual Meeting
- Group: Materials Engineering and Sciences Division
- Time: Tuesday, October 31, 2017 - 10:00am-10:15am
In this work, we performed nonequilibrium molecular dynamics (NEMD) simulations of entangled linear polyethylene solutions subject to planar elongational flows. Through this study, we investigate how flow dynamics is affected by the structure of the solvent and its interaction with polymer molecules. To achieve this, we used benzene as a small molecule solvent and C16H32 as an oligomeric solvent in two different sets of simulations. Rheological, structural, and topological (entanglement network) properties of the systems are studied as functions of extension rate. Specifically, segmental orientation and stretch of polymer molecules, as well as solvent oligomers, are examined within a wide range of Weissenberg numbers. We will also discuss steady state in elongational flows from a molecular perspective.