Self-assembly Morphological Control of Block Copolymers Simulated via the Combination of Dissipative Particle Dynamics and ABEEM Polarizable Force Field†

doi:10.7503/cjcu20150552

Abstract

Abstract:

Mesoscopic dissipative particle dynamics(DPD) simulations and all-atom molecular dynamics simulations were combined to investigate the influence of the architecture, symmetry, molecular composition of block copolymers and temperature on final assembled structures of block copolymers. From the simulation results, these factors have an influence on the final assembled structures. This theoretical investigation provides a reference for experiments and practice to manipulate self-assembled structures.

Key words: Dissipative particle dynamics, ABEEM force field, Block copolymer, Vesicle, Micelle, Self-assembly structure control

CLC Number:

O641

TrendMD:

LIU Linlin, YANG Zhongzhi. Self-assembly Morphological Control of Block Copolymers Simulated via the Combination of Dissipative Particle Dynamics and ABEEM Polarizable Force Field^†[J]. Chem. J. Chinese Universities, 2015, 36(11): 2179.

Figures/Tables 8

Fig.1 Illustration of coarse-grained mapping of PS290-PI110 diblock copolymer from atomistic to DPD model Every PS and PI particle represents 10 PS and PI monomers, respectively.

Table 1 Flory-Huggins parameters χij obtained from all-atom molecular dynamics simulations

System	χ_ij
PS-PS	0
PS-PI	3.79
PS-n-Heptane	5.00
PI-n-Heptane	0.53

Table 2 Repulsion parameters αij resulted from Flory-Huggins parameters χij

System	α_ij
PS-PS	25.00
PI-PI	25.00
PS-PI	37.40
PI-Heptane	26.73
Heptane-Heptane	25.00
PS-Heptane	41.35

Fig.2 Simulation snapshots of aggregates self-assembled from linear(A) and cyclic PS290-PI110 diblock copolymer(B) in heptane at a certain simulation step(concentration 0.20) t*=104 DPD time steps. (A1) Initial; (A2) 1t*; (A3) 2t*; (A4) 3t*; (A5) 4.8t*; (A6) 100t*. (B1) Initial; (B2) 1t*; (B3) 2t*; (B4) 4t*; (B5) 10t*; (B6) 100t*. Blue: PS segments; orange: PI segments. The solvents(red) are omitted for clarity in most snapshots.

Fig.3 Simulation snapshots of aggregates self-assembled from linear(A) and cyclic symmetric PS200-PI200 diblock copolymer(B) in heptane at a certain simulation step (concentration 0.20) t*=104 DPD time steps. (A1) Initial; (A2) 1t*; (A3) 2t*; (A4) 3t*; (A5) 4.8t*; (A6) 100t*. (B1) Initial; (B2) 1t*; (B3) 2t*; (B4) 4t*; (B5) 10t*; (B6) 100t*. Blue: PS segments; orange: PI segments. The solvents(red) are omitted for clarity in most snapshots.

Fig.4 Simulation snapshots of aggregates self-assembled from PS390-PI240(A) and PS390-PI180 diblock copolymer(B) in heptane at a certain simulation step(concentration 0.22) t*=104 DPD time steps. (A1) Initial; (A2) 1t*; (A3) 2t*; (A4) 4t*; (A5) 8t*; (A6) 100t*. (B1) Initial; (B2) 1t*; (B3) 2t*; (B4) 3.5t*; (B5) 7t*; (B6) 100t*. Blue: PS segments; orange: PI segments. The solvents(red) are omitted for clarity in most snapshots.

Fig.5 Simulation snapshots of aggregates self-assembled from PS200-PI90 diblock copolymer in heptane at the temperature of 1.0 kBT(A) and 1.4 kBT(B) at a certain simulation step(concentration 0.25) t*=104 DPD time steps. (A1), (B1) Initial; (A2), (B2) 1t*; (A3), (B3) 2t*; (A4), (B4) 3t*; (A5), (B5) 11t*; (A6), (B6) 100t*. Blue: PS segments; orange: PI segments. The solvents(red) are omitted for clarity in most snapshots.

Fig.6 Simulation snapshots of aggregates self-assembled from PS200-PI60 diblock copolymer in heptane at the temperature of 1.0 kBT(A) and 1.6 kBT(B) at a certain simulation step(concentration 0.22) t*=104 DPD time steps. (A1) Initial; (A2) 2t*; (A3) 19t*; (A4) 32t*; (A5) 418t*; (A6) 1000t*. (B1) Initial; (B2) 1t*; (B3) 2t*; (B4) 5t*; (B5) 11t*; (B6) 1000t*. Blue: PS segments; orange: PI segments. The solvents(red) are omitted for clarity in most snapshots.

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