Dissipative Particle Dynamics Simulations on the pH-responsive Gating of Block Copolymer Brush Modified Nanopores†

doi:10.7503/cjcu20170493

Abstract

Abstract:

Dissipative particle dynamics(DPD) was adopted to investigate the smart gating of nanopores grafted with pH-responsive block copolymers[polyacrylic acid(PAA)-poly 2-vinyl pyridine(P2VP)]. Effects of different block sequences Wall-P2VP-PAA, Wall-PAA-P2VP on the smart gating was studied. The results show that only the Wall-PAA-P2VP block sequence can form smart gates under different pH values. Grafting density is an important factor on structures of smart gates; only with moderate grafting densities, can smart membranes be formed. The chain length is another important factor affecting the smart gating. It shows that the “closed” state of smart membranes cannot be formed with short chain lengths; however, the “closed” state can be formed by polymers with longer chain lengths. Under proper grafting density and chain length of block polymers, different-sized smart membranes can be formed under different pH values; the smart gate can be switched from the “open” state to the “closed” state. Finally, the effect of block ratio on smart gating was also studied. The results show that the size of the block-copolymer-brush-grafted nanopore decreases gradually with the increase of PAA proportion and finally the “closed” states are almost formed. This work provides a theoretical basis for designing and constructing nanopores with smart gates.

Key words: Dissipative particle dynamics simulation, Nanopores, Block polymer, pH-responsive, Smart gating

TrendMD:

WANG Li, WANG Chu, ZHOU Jian. Dissipative Particle Dynamics Simulations on the pH-responsive Gating of Block Copolymer Brush Modified Nanopores^†[J]. Chem. J. Chinese Universities, 2018, 39(1): 85.

Figures/Tables 10

Fig.1 Molecular structure and coarse-grained models of PAA(A), P2VP(B), schematic representation of polymer(C) and nanopore models(D)

Table 1 Repulsive parameters aij between different beads

a_ij	A	V	W	P
A	25.00
V	34.35	25.00
W	39.09	77.59	25.00
P	80.00	80.00	80.00	25.00

Fig.2 Morphologies of different diblock sequences grafted from nanopore in completely deprotonated PAA and protonated P2VPBlue: PAA beads; red: P2VP beads; grey: nanopore beads, water beads are not shown.

Fig.3 Morphologies of PAA-P2VP with different grafted densities in completely deprotonated PAA and protonated P2VP

Fig.4 Morphologies of PAA-P2VP with different grafted lengths in completely deprotonated PAA and protonated P2VP

Fig.5 Size differences of the nanopore(DPD unit) at pH<3 and pH>6

Table 2 Dissociation degrees of PAA and P2VP at different pH values

pH	Dissociation degree(%)		pH	Dissociation degree(%)
pH	PAA		P2VP	PAA	P2VP
<3	0	100	5	85	24
4	35	76	>6	100	0

Fig.6 Morphologies of nanopores grafting with PAA-P2VP at different pH values

Fig.7 Sizes of nanopores at different pH values

Fig.8 Morphologies of nanopores with different block ratios at different pH values

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