pps proceeding - Abstract Preview
pps proceeding
Symposium: S04 - Modeling and Simulation
Oral Presentation
 
 

Dissipative Particle Dynamics simulation of entangled polymer systems

Khani Shaghayegh (1)*, Yamanoi Mikio (1), Maia Joao (1)

(1) Case Western Reserve University - Ohio - USA

Dissipative Particle Dynamics (DPD) is a coarse-grained molecular dynamics based simulation method that has shown a very good potential in computational modeling of soft matter. However, it is normally associated with deficiencies in simulating the dynamics of entangled polymer systems. For example, due to the upper limit of coarse-graining level the method, it is not clear how it could be applicable to the whole mesoscopic range. Therefore, our group has proposed a new concept of DPD named Coarse-Grained level tunable DPD method in which the level of coarse graining can be tuned by adjusting the simulation parameters considering an energy balance in the system. The unphysical bond crossings that are artifacts of the soft potentials are prevented by applying an entanglement potential between the bonds. Another deficiency of DPD in simulating fluids is related to the Schmidt number. In standard DPD the momentum and mass transfer at the same rate and thus this dimensionless number takes a gas-like value (~1) when simulating fluids. In order to overcome this problem a Lowe-Andersen thermostat was used as an alternative method to DPD and the thermostat was found to be more successful in controlling the temperature in equilibrium state (independent from the time step) and over a wide range of shear rates. The performance of the method in capturing the entanglement effect is investigated by calculating the static and dynamic properties of polymers in entangled state. Linear and non-linear viscoelastic properties can also be predicted by the CG level tunable DPD method reasonably well. Moreover, this method is able to reproduce the 1.0 to 3.4 transition in power index of the zero shear viscosity with molecular weight which captures the Rouse to reptation behavior in entangled polymer systems.