pps proceeding - Abstract Preview
pps proceeding
Symposium: G10 - Modeling and simulation
Oral Presentation
 
 

Multi-chain Slip-spring Simulations for Entangled Polymers

Masubuchi Yuichi (1)*

(1) Nagoya University - Aichi - Japan

The challenge in the development of polymer simulation is to find a practical and reasonable coarse-graining that satisfies a reasonable balance between reduction of computation and descriptions of chemistry[1]. Lots of attempts have been thus made between atomistic models and tube models. For example, the bead-spring model proposed by Kremer and Grest (KG model) has been widely used and attained remarkable success. However, the computational cost for KG model is still huge and not practical for simulations of entangled polymer dynamics. The development of slip-link and slip-spring models has been thus attempted in the niche between KG model and the tube models. In this study, attempts are made to develop multi-chain slip-spring model (MCSS model)[2]. In the model a lot of Rouse chains are dispersed in the simulation box. The chains are connected by virtual springs that mimic entanglement coupling between chains. Apart from the Brownian motion of the Rouse beads, the virtual springs are hop along the chain, and created/destructed at the chain ends, according to the detailed balance. To eliminate the artificial change in the chain statistics due to the virtual spring, a weak repulsive force is applied between Rouse beads. Using this approach, the basic features of entangled polymer dynamics can be nicely reproduced, including those under shear flow[3]. Further, dynamical measures such as viscoelasticity and diffusion are in semi-quantitative agreement with those obtained for KG simulations with a remarkably small computational cost. The framework has been extended to DPD simulations[4, 5] that are usually not applicable to entangled dynamics. References 1. Masubuchi Y (2014) Annu Rev Chem Biomol Eng 5:11-33. 2. Uneyama T, Masubuchi Y (2012) J Chem Phys 137:154902. 3. Masubuchi Y (2015) J Chem Phys 143:224905. 4. Langeloth M, et al (2013) J Chem Phys 138:104907. 5. Masubuchi Y, et al (2016)Macromolecules 49:9186-9191.