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The Rheological Properties and Dynamics of Short chain- linear polymers in a dilute solution. A molecular simulation study

Mahdi Boudaghi
Department of Mechanical and Aerospace Engineering, University of Tennessee

This page shows polymer configuraion in a dilute solution under shear flow. For better visulization particles are excluded.

Polymeric liquids exhibit different rheological behavior and molecular mechanism under flow. In this study we investigate the rheological behavior and the molecular dynamics of a dilute polymer solution,consisting of 12% polymers, and 88% solvent. The polymers modeled as united atom monomers (N=20) connected with massless spring with harmonic potential. Also, soft harmonic angle potential is applyed. The solution considered to be lennard-jones fluid. Both polymer monomers and solvent particles interact with pairwise LJ potential with unit coeffitients. The solution at equilibrium and under flow have been investigated to understand the effect of flow rate on the polymer solution properties and molecular phenomena behind it. Verlet integrator have been used to solve SLLOD equations of motion in NVT ensumble using Nose-Hoover thermostat to keep T=1 (in LJ units). Chain radius of Gyration, Chain end to end distance, longest relaxation time, Stress and viscosity are measured and monitored to characterize the solution.1

Interactive Structures

Color Legend:

  • Red = Polymer
  • Gray = Solvent


[1]. R.G.Larson, "The rheology of dilute solutions of flexible polymers: Progress and problems". Journal of Rheology, 2005./ / [2]. J.M. Polson, and M.J. Zuckermann, "Simulation of heterpolymer collapse with an explicit solver". The Journal of chemical physics, 2000./ / [3]. J.M. Kim, B.J. Edwards, D.J. Keffer, and B. Khomami, "Single-chian dynamics of linear polyethylene liquids under shear flow". Physics letter A, 2009.

posted: April 2018.
updated: April 2018.