Microphase separation of diblock copolymer poly(styrene-b-isoprene): A dissipative particle dynamics simulation study

Abstract

Dissipative particle dynamics (DPD) simulations have been employed to study the microphase separation of the poly(styrene-b-isoprene) (PS-b-PI) diblock copolymer. The DPD model is constructed to match the physical description and structural properties of the PS-b-PI diblock copolymer. A coarse-grained force field has been developed for the diblock copolymer system in DPD simulations. The new force field contains bonded and nonbonded interaction terms, which are derived from atomistic molecular dynamics simulations and determined by fitting experimental data of the compressibility of water at room temperature and interfacial tension values, respectively. The morphologies of the PS-b-PI diblock copolymer system obtained from DPD simulations are in agreement with experimental observations as well as previous simulated results.

Phase diagrams of block copolymer melts by dissipative particle dynamics simulations

“…Whereas cylinders are almost as well studied as lamellas, the S microstructure in copolymers is rather common only in experimental systems, where it can be obtained either by orderdisorder transition (ODT) 56 or order-order transition (OOT). 57 Its identification by SCFT, 13 in Monte Carlo 19,20 and even DPD 25,41 simulations is usually difficult, if not impossible because of the long equilibration time. Figure 5 reports on the least ordered structures with illdefined peaks on the S(q) dependence.…”

“…Dissipative particle dynamics (DPD) is a wellestablished mesoscopic dynamics method 23,24 utilizing the bead -spring model of a polymer fluid. It was used for studying the general features of microstructure formation in diblock, [25][26][27][28][29] triblock, 30, 31 multiblock, 32-34 multiarm, 35 and cyclic 36 copolymers, as well as for visualizing expectable morphologies for several specific diblock [37][38][39][40][41] and multiblock 42 copolymer systems. These are only a few of many recent references to DPD applications, not to mention studies in which block copolymers were confined in thin films or adsorbed at liquid/liquid and liquid/solid interfaces or subjected to cross-linking and other chemical transformations.…”

Microphase separation in regular and random сopolymer melts by DPD simulations

“…Long chains demonstrate reptational dynamics provided the model is modified to prevent bond crossings [29]. For us, the most promising DPD feature is that it has been successfully applied to simulate slow dynamics in systems containing copolymers: diblock copolymers of linear [30][31][32], comblike, and star [33] architecture, triblock copolymers [34] and a melt undergoing polymerization-induced phase separation [35].…”

Probing red blood cell mechanics, rheology and dynamics with a two-component multi-scale model

“…The real size of a DPD particle may vary from one to several dozens of atoms, depending on the interaction potential and the time scale. Several recent papers have dealt with this issue and have attempted to map the computed results into dimensional units [20,[25][26][27][28]. A mapping strategy developed by Fedosov et al [20] is adopted to provide an estimate of the physical length and time scales in the DPD simulations of RBC flow.…”