Dual-responsive zwitterion-modified nanopores: a mesoscopic simulation study

Miao, Zhaohong; Chen, Zheng; Wang, Li; Zhang, Li‐Zhi; Jian, Zhou

doi:10.1039/d1tb02416g

Cited by 12 publications

(5 citation statements)

References 72 publications

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“…This is mainly due to the innate antipolyelectrolyte effect of zwitterionic material pSBMA, i.e., the electrostatic interaction of zwitterionic pSBMA is restrained as the ionic strength increases, inhibiting the chain contraction and causing the volume swelling. The same phenomenon was found in the previous work of nanopores modified by a zwitterionic brush in flow control …”

Section: Resultssupporting

confidence: 87%

“…The same phenomenon was found in the previous work of nanopores modified by a zwitterionic brush in flow control. 52 Besides, the R g 2 value is powerful evidence for the responsive property. As depicted in Figure 7, for the same copolymerization degree systems, the R g 2 values at 293 K are higher than those at 318 K, namely, the polymer chains are more extended; for the system with the same copolymerization degree and temperature, the R g 2 values in 0.5 M saline solution are greater than those in the salt-free systems, showing the nanogel swelling.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…It can provide valuable microscopic insights for experiments . Our group has paid great attention to zwitterionic materials to discover the structure–function relationship by theoretical simulations. – In this work, based on the experimental work of Aksoy et al, considering the scale of the nanogel system, the polymeric nanogels p(NIPAm) and p(NIPAm- co -SBMA) were studied by DPD simulations. The self-assembly process and temperature-responsive/ionic-strength-responsive properties were explored.…”

Section: Introductionmentioning

confidence: 99%

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Zwitterion-Modified Nanogel Responding to Temperature and Ionic Strength: A Dissipative Particle Dynamics Simulation

Miao,

Qin,

Zhou

et al. 2023

Langmuir

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The self-assembly and stimuli-responsive properties of nanogel poly(n-isopropylacrylamide) (p(NIPAm)) and zwitterion-modified nanogel poly(n-isopropylacrylamide-co-sulfobetainemethacrylate) (p(NIPAm-co-SBMA)) were explored by dissipative particle dynamics simulations. Simulation results reveal that for both types of nanogel, it is beneficial to form spherical nanogels at polymer concentrations of 5–10%. When the chain length (L) elongates from 10 to 40, the sizes of the nanogels enlarge. As for the p(NIPAm) nanogel, it shows thermoresponsiveness; when it switches to the hydrophilic state, the nanogel swells, and vice versa. The zwitterion-modified nanogel p(NIPAm-co-SBMA) possesses thermoresponsiveness and ionic strength responsiveness concurrently. At 293 K, both hydrophilic p(NIPAm) and superhydrophilic polysulfobetaine methacrylate (pSBMA) could appear on the outer surface of the nanogel; however, at 318 K, superhydrophilic pSBMA is on the outer surface to cover the hydrophobic p(NIPAm) core. As the temperature rises, the nanogel shrinks and remains antifouling all through. The salt-responsive property can be reflected by the nanogel size; the volumes of the nanogels in saline systems are larger than those in salt-free systems as the ionic condition inhibits the shrinkage of the zwitterionic pSBMA. This work exhibits the temperature-responsive and salt-responsive behavior of zwitterion-modified-pNIPAm nanogels at the molecular level and provides guidance in antifouling nanogel design.

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Section: Resultssupporting

confidence: 87%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Zwitterion-Modified Nanogel Responding to Temperature and Ionic Strength: A Dissipative Particle Dynamics Simulation

Miao,

Qin,

Zhou

et al. 2023

Langmuir

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“…MesoDyn is a mesoscopic simulation method refined from the mean‐field density‐functional theory, providing a rough approach to studying the equilibrium structure of complex rheological bodies in large time and space scales. Mesoscopic simulations bridge molecular information and macroscopic properties 25 . In contrast, MesoDyn simulations can explore systems at the 10–100 nm scale by building “bead‐spring” model Gaussian chains through coarsely granulating the molecular chain with molecular fragments based on polymer characteristic ratios and calculating the interaction parameters between the beads.…”

Section: Methodsmentioning

confidence: 99%

“…Mesoscopic simulations bridge molecular information and macroscopic properties. 25 In contrast, MesoDyn simulations can explore systems at the 10-100 nm scale by building "bead-spring" model Gaussian chains through coarsely granulating the molecular chain with molecular fragments based on polymer characteristic ratios and calculating the interaction parameters between the beads.…”

Section: Mesodyn Simulationmentioning

confidence: 99%

Compatibility analysis between natural rubber/polybutadiene rubber and protective waxes based on experiments and materials studio simulations

Jiang,

Li,

Yong

2024

J of Applied Polymer Sci

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Protective waxes are typically mixtures of paraffin and microcrystalline waxes that retard the aging of unsaturated rubbers and are widely used in rubber products. The wax solubility of rubber products is important for understanding the migration behavior and film formation of waxes and determining the appropriate wax content in rubber compounds. In this article, protective waxes were applied to natural rubber (NR)/polybutadiene rubber (BR) based sidewall rubber and the compatibility between NR and BR and the protective wax dissolution in these rubbers were investigated with a focus on the former investigation through Materials Studio simulations. It was found that the simulation results are strongly correlated with the wax migration test results on compounded and cured rubber at different NR/BR mass ratios. Blends and mesoscopic dynamics simulations yielded good compatibility between NR and BR and favorable blend morphology. By analyzing the solubility parameter, R value, mean square displacement and diffusion coefficient of wax chains with different lengths in the NR/BR matrix, the mechanism and reasons for the wax precipitation variation of protective waxes at varying NR/BR mass ratios were analyzed from a microstructural point of view, which provides strong theoretical support for the design of the molecular structure of protective waxes.

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Transport Properties of Aqueous Methane Solutions and Blocking Behavior of Intelligent‐Responsive Temporary Plugging Agent in a Switchable Nano‐channel: A Dissipative Particle Dynamics Simulation Study

Zhu,

He,

Jiang

et al. 2024

Macromol. Rapid Commun.

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Intelligent‐responsive temporary plugging agents (TPAs) have great potential in the field of oil and gas resource extraction due to their self‐adaptability to the environment. However, the transport mechanism of oil and gas molecules, such as aqueous methane solution in intelligent‐responsive TPA‐modified nano‐channels and the blocking behavior of TPA, have not been verified yet. In this work, dissipative particle dynamics simulations (DPD) are conducted to investigate the velocity distribution and the force characteristics of aqueous methane solutions under different driving velocities, as well as the blocking effect of TPA to the flow of solution. Simulation results indicate that aqueous methane solution primarily concentrates in the uncovered area of the TPA and diffuses into the TPA‐covered area when the nano‐channel is closed. The velocity distribution of the flowing solution in the open nano‐channel follows a subparabolic pattern. Methane molecules in the closed nano‐channel show sharp oscillations in velocity and force profiles, which can be mitigated by increasing the methane concentration. The designed TPA effectively blocks fluid flow but its head and tail are vulnerable to the shear forces from the fluid. This study enhances the understanding of the nanoflows in the wellbores during the extraction of oil and natural gas resources.

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Dual-responsive zwitterion-modified nanopores: a mesoscopic simulation study

Abstract: In this work, dissipative particle dynamics simulation was carried out to investigate the intelligent switching effect of nanopores grafted by the zwitterionic polymer brushes poly(carboxybetaine) with excellent antifouling property. The...

Cited by 12 publications

References 72 publications

Zwitterion-Modified Nanogel Responding to Temperature and Ionic Strength: A Dissipative Particle Dynamics Simulation

Zwitterion-Modified Nanogel Responding to Temperature and Ionic Strength: A Dissipative Particle Dynamics Simulation

Compatibility analysis between natural rubber/polybutadiene rubber and protective waxes based on experiments and materials studio simulations

Transport Properties of Aqueous Methane Solutions and Blocking Behavior of Intelligent‐Responsive Temporary Plugging Agent in a Switchable Nano‐channel: A Dissipative Particle Dynamics Simulation Study

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