Zwitterionic Membrane via Nonsolvent Induced Phase Separation: A Computer Simulation Study

Abstract

Dissipative particle dynamics (DPD) was adopted to study the nonsolvent induced phase separation (NIPS) process during a pH-responsive poly(ether sulfone) membrane preparation with a zwitterionic copolymer poly(ether sulfone)- block-polycarboxybetaine methacrylate (PES-b-PCBMA) as the blending additive. The membrane formation process and final morphology were analyzed. Simulation results show that the hydrophilic PCBMA segments enrich on the membrane surface by surface segregation and exhibit pH-responsive behavior, which is attributed to the deprotonation of the carboxylic acid group. With the polymer concentration increasing, both the shrinkage of the membrane and the flexibility of the system decrease, which also reduce the effect of surface segregation. By adjusting the blend ratio of PES-b-PCBMA with PES from 5% to 15%, the surface coverage of PCBMA segments on the membrane can be regulated. This work contributes to a better understanding on the mechanism of NIPS and can serve as a guide for the design of the polymer blend membrane.

Dissipative Particle Dynamics Aided Design of Drug Delivery Systems: A Review

“…It has been found that the process parameters of NIPS have profound effects on the continuous polymer structure, the pore size, and the thickness of the membrane. 113−117 Zhou et al 118 constructed a double-layered cuboid simulation box; the first layer represents the water phase, and the second layer represents the organic solvent phase in which the polymer is dissolved. The content of the organic solvent in the system is determined by changing the height of the two-phase boundary.…”

“…As the organic solvent diffuses to the water layer, the thickness of the organic layer dwarfs and a polymer membrane is finally formed at the interface between the two phases. Zhou et al 118 discussed the membrane formation mechanism in detail and further studied the relationship between the performance of the membrane and numerous influencing factors such as the polymer concentration, pH, etc. Dialysis is a significant means of preparing the drug-loaded micelles.…”

“…Nonsolvent induced phase separation (NIPS) is an essential method for membrane preparation. , The polymer is first dissolved in an organic solvent, and then the original solvent is extracted with an extractant (or the original solvent is volatilized by heating) to form a continuous polymer phase. It has been found that the process parameters of NIPS have profound effects on the continuous polymer structure, the pore size, and the thickness of the membrane. − Zhou et al constructed a double-layered cuboid simulation box; the first layer represents the water phase, and the second layer represents the organic solvent phase in which the polymer is dissolved. The content of the organic solvent in the system is determined by changing the height of the two-phase boundary.…”

Multiscale simulations of polyzwitterions in aqueous bulk solutions and brush array configurations

“…During the last decade there have been several atomistic 16,[19][20][21][22] and a few mesoscopic 25 simulations of the antifouling action of zwitterionic membranes. In a series of papers, Shao et al examine the influence of charged groups 16 and ions 20 on polyzwitterions, as well as the effect of the latter on proteins.…”

Understanding the Antifouling Mechanism of Zwitterionic Monomer-Grafted Polyvinylidene Difluoride Membranes: A Comparative Experimental and Molecular Dynamics Simulation Study

“…In comparison to the experiments, molecular dynamics (MD) simulations have been adopted to investigate the structural, electronic, and interfacial properties at a molecular level. − To date, many membrane surfaces have been studied via theoretical simulation, such as the polyvinyl chloride surface, , sulfonated polyether sulfone surface, PVDF- co -PEGMA surface, and so on. Xiang et al used MD simulations to investigate molecular interactions between sulfobetaine zwitterions or between sulfobetaine brushes in different media.…”