Abstract
Modifications to improve thinning approximation (TA) were considered in order to calculate two-dimensional scattering patterns (2DSPs) for dissipative particle dynamics (DPD) simulations of polymer melts under a shear flow. We proposed multipoint TA and adaptive TA because the bond lengths in DPD chains vary widely when compared to those in Kremer–Grest (KG) chains, and the effectiveness of these two types of TA for the two major DPD parameter sets were investigated. In this paper, we report our findings on the original DPD model with soft bonds and that with rigid bonds. Based on the behavior of the 2DSPs and the distribution of orientations of the bond vectors, two spot patterns originating from the oriented chain correlations were observed when distinct distributions of the highly oriented bond vectors in the shear direction were obtained. For multipoint TA, we concluded that at least two additional midpoints ( are required to clearly observe the two spot patterns. For adaptive TA, a dividing distance of is sufficient for clear observation, which is consistent with the requirement of for multipoint TA.
Highlights
We examined 2DSPs of dense polymer melts under a rapid shear flow to confirm the effectiveness of multipoint thinning approximation (TA) and adaptive TA (ATA) for dissipative particle dynamics (DPD) simulations
In our study, we examined 2DSPs of dense polymer melts under a rapid shear flow to confirm the SLLOD algorithm [45] was used with the Lagrangian rhomboid boundary the effectiveness of multipoint TA and ATA for DPD simulations
We began by studying the dependence of the orientation of bond vectors on the Weisenberg number in DPD simulations under shear
Summary
Dissipative particle dynamics (DPD) [1,2,3] simulations are widely performed in order to study the dynamic and rheological properties of simple and complex fluids such as polymer melts and solutions [4,5,6,7,8], block copolymers [9,10,11,12,13,14,15], lipids [16,17,18,19], and colloidal suspensions [20,21,22]. We examined 2DSPs of dense polymer melts under a rapid shear flow to TA (ATA). In our study, we examined 2DSPs of dense polymer melts under a rapid shear flow to confirm the SLLOD (transposed Doll’s tensor) algorithm [45] was used with the Lagrangian rhomboid boundary the effectiveness of multipoint TA and ATA for DPD simulations.
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