Rheology and polymer dynamics: simulation of conformation and dynamics at rest and under flow
Summary:
We have a long-standing interest on the basic problem of the dynamics of long polymer chains
in solution, that is determined by the interplay of various complex aspects such as chain
conformation statistics, hydrodynamic interactions, etc. Particulary interesting cases are
those of non-linear chains: rings, stars, dendrimeric and hyperbranched molecules, etc.
Special relevance, in practical situation, has the rheology of such polymer systems, i.e.,
their behavior (dynamics, deformation, and even fracture) in strong flows. This includes from
the use of polymer additives in oil recovery to the fracture of very long, chromosomal-size
DNA molecules during routine laboratory procedures, such as simple pipetting. The very recent
developments in single-molecule techniques and microfluidics make these problems of even more
actual relevance
Some relevant publications:
- "Monte Carlo Calculations for Linear and Star Polymers 2. NonPre-averaged Study of Hydrodynamic Properties at the Theta State". Macromolecules 19, 457-462 (1986). [PDF]
- "Hydrodynamic Interaction Effects in the Rheological Properties of Hookean Dumbbells in Steady Shear Flow. A Brownian Dynamics Simulation". Polymer 30, 259-264 (1989). [PDF]
- "Simulation of Polymer Chains in Elongational Flow. Steady-State Properties and Chain Fracture". Journal of Chemical Physics 95, 9384-9392 (1991). [PDF]
- "Deformation, Orientation and Scattering from Polymer Chains in Shear Flow. A Brownian Dynamics Simulation Study". Macromolecules 25, 3574-3580 (1992). [PDF]
- "Conformation and Fracture of Polystyrene Chains in Extensional Flow Studied by Numerical Simulation". Macromolecules 29, 3603-3610 (1996). [PDF]
- " Fracture of DNA in Transient Extensional Flow. A Numerical Simulation Study". Biopolymers 39, 435-444 (1996). [PDF]
- "Steady-state behavior of dilute polymers in elongational flow. Dependence of the critical elongational rate on chain length, hydrodynamic interaction and excluded volume". Journal of Rheology 43, 339-358 (1999). [PDF]
- "Kinetic aspects of the coil-stretch transition of polymer chains in dilute solution under extensional flow". Journal of Chemical Physics 115, 9578-9584 (2001). [PDF]
- "Brownian dynamics simulation of reversible polymer networks under shear using a non-intereacting dumbbell model", Journal of Non-Newtonian Fluid Mechanics 113, 73-96 (2003).
- "Linear viscoelastic behaviour of unentangled polymer melts via non-equilibrium molecular dynamics simulation", Macromolecular Theory and Simulations 13, 748-753 (2004).
- "Non-Newtonian viscosity of dilute polymer solutions" Macromolecules 38, 1371-1377 (2005). [PDF]
- "Steady-state behavior of ring polymers in dilute flowing solutions via Brownian Dynamics", Polymer 46, 267-274, (2005). [PDF]
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