caa a22 4500 605466874 CHVBK 20210128100309.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00397-014-0817-8 doi (NATIONALLICENCE)springer-10.1007/s00397-014-0817-8 Numerical simulation of star polymers under shear flow using a coupling method of multi-particle collision dynamics and molecular dynamics [Elektronische Daten] [Takehiro Yamamoto, Norichika Masaoka] The numerical simulation of flow-induced structures is important for the flow analysis of complex fluids. Several schemes have been proposed for coupling the macro-flow computation and the microsimulation of the inner structure of complex fluids. In the present study, the flow-induced structure of star polymers was numerically simulated using a coupling method of multi-particle collision dynamics (MPCD) and coarse-grained molecular dynamics (MD). The polymers were modeled as elastic dumbbells, which consist of finitely extensible nonlinear elastic springs and beads. The motion of the beads was computed by MD. The MPCD was applied to model the effect of Brownian motion and hydrodynamic interactions among the beads. In the present study, the MPC-AT+a algorithm was employed for the collision steps in MPCD computations. The behavior of linear polymers in a shear flow was numerically analyzed to confirm the validity of the present simulation scheme. The numerical results agree well with both experimental results and predictions by other numerical methods. Furthermore, the simulation of star polymers under shear flow was carried out. The present simulation captured characteristic behaviors such as the configuration of the star polymers, which was more compact for polymers with more arms due to extruded volume effects, polymers tumbling at high Weissenberg numbers, and the fluctuation in expansions in the direction of flow decreasing for polymers with more arms. Springer-Verlag Berlin Heidelberg, 2014 Multi-particle collision dynamics nationallicence MPCD nationallicence Flow-induced structures nationallicence Star polymers nationallicence Shear flows nationallicence Yamamoto Takehiro Department of Mechanical Engineering, Osaka University, 2-1 Yamadaoka, 565-0871, Osaka, Suita, Japan aut Masaoka Norichika Department of Mechanical Engineering, Osaka University, 2-1 Yamadaoka, 565-0871, Osaka, Suita, Japan aut Rheologica Acta Springer Berlin Heidelberg 54/2(2015-02-01), 139-147 0035-4511 54:2<139 2015 54 397 https://doi.org/10.1007/s00397-014-0817-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00397-014-0817-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yamamoto Takehiro Department of Mechanical Engineering, Osaka University, 2-1 Yamadaoka, 565-0871, Osaka, Suita, Japan aut NATIONALLICENCE 700 1- Masaoka Norichika Department of Mechanical Engineering, Osaka University, 2-1 Yamadaoka, 565-0871, Osaka, Suita, Japan aut NATIONALLICENCE 773 0- Rheologica Acta Springer Berlin Heidelberg 54/2(2015-02-01), 139-147 0035-4511 54:2<139 2015 54 397