Phase Behavior of an Amphiphilic Block Copolymer in Ionic Liquid: A Dissipative Particle Dynamics Study

Mai, Junlin; Sun, Delin; Li, Libo; Jian, Zhou

doi:10.1021/acs.jced.6b00522

Cited by 25 publications

(31 citation statements)

References 37 publications

(59 reference statements)

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“…With the polymer concentration increasing, the polymer beads would gather together and develop into channel membrane matrix. Those structures within corresponding range of polymer concentrations are consistent with the conclusion of the ternary phase diagram modeled by Mai et al Furthermore, the pore wall thickness at 45% polymer concentration is a little bit thinner than 55%, which would reflect the channel structure at the higher polymer concentration is stronger and more durable in the use of filtration. Higher concentrations, e.g., 60–65%, lead to smaller cavities disperse in the polymer solution.…”

Section: Resultssupporting

confidence: 87%

Computer Simulations on the Channel Membrane Formation by Nonsolvent Induced Phase Separation

Wang

Quan

Liao

et al. 2017

Macro Theory & Simulations

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separation happens. After a certain period of phase separation, the polymer-rich phase is solidified as a membrane matrix, and the nonsolvent phase develops pore structures. The polymer concentration and nonsolvent evaporation rate are both critical factors in the phase separation process and porous structure formation. [12] Recently, a technique combining the block copolymers self-assembly and NIPS, termed as SNIPS, has attracted much attention because it yields highly ordered pores from fast one-step preparation process without any mass loss and postprocess. One of the most commonly used diblock copolymers to form ultrafiltration membrane through the SNIPS technique is polystyrene-block-poly (4-vinylpyridine) (PS-b-P4VP). Peinemann et al. [13] first reported this straightforward and very fast one-step procedure for membrane formation. Karunakaran et al. [14] investigated the effects of the solvent system and block length on the self-assemble of poly(styreneblock-polyethylene oxide) (PS-b-PEO) and found that membranes with regular porous structures only formed under the condition of specific block lengths and mixture solvents.Recently, lots of materials have been successfully fabricated into nanoporous membranes via SNIPS, such as PS-b-P2VP, [15] PS-b-P4VP, [16,17] PS-b-PEO, [18] and PS-b-PAA. [19] Preparing membrane with regular porous structure and controlling the pore sizes continue to be challenging these days. At present, some experimental methods can strictly evaluate the pore size, [20] and most SNIPS-manufactured membranes have pore size ranging between 20 and 70 nm. [12] In order to achieve nanofiltration or ultrafiltration, some strategies have been employed, such as adjusting pH, [21] postchemical functionalization, [22] and coating block copolymers onto the supporting membrane, [23] etc. For simple and economical production, we need to control the pore structure and size by adjusting the processing conditions. It is important to mention that the block copolymer assembled in solution is very sensitive to the polymer concentration.The theoretical simulation research may provide valuable microscopic insights and complement to experimental studies on the porous membrane preparation. At present, according to different temporal and spatial scales, scientists have developed different computational and theoretical methods, including the all-atom molecular dynamics, [24] coarse-grained molecular dynamics, [25] Monte Carlo, [26] self-consistent field theory, [27] dynamic density functional theory, [28] dissipative particle dynamics (DPD), [29] and Brownian dynamics, [30] etc. Recently, DPD has attracted more and more attentions as a versatile Block CopolymersThe formation of channel membrane of polystyrene-block-poly(4-vinyl pyridine) block copolymer is studied by computer simulations with the nonsolvent induced phase separation (SNIPS) method. Dissipative particle dynamics is employed to study the microphase separation process and the SNIPS mechanism. Simulation results indicate that polymer concentration has...

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Section: Resultssupporting

confidence: 87%

Computer Simulations on the Channel Membrane Formation by Nonsolvent Induced Phase Separation

Wang

Quan

Liao

et al. 2017

Macro Theory & Simulations

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“…For the electrostatic interaction, we used the parameters previously employed by Meneses‐Juarez et al, Slater‐type charge distribution was used with smearing coefficient β = 0.929. Ewald real forces were truncated at

r_{normalc}^{ele} = 3

, real‐space convergence parameter was set as α = 0.975, for the reciprocal part, we considered the sum with a maximum vector k max = (5, 5, 5) . All simulations were carried out with the DL_MESO 2.6 mesoscopic simulation package and the visualization was achieved by VMD .…”

Section: Simulation Methodsmentioning

confidence: 99%

Computer Simulation of DNA Condensation by PAMAM Dendrimer

Quan

et al. 2018

Macro Theory & Simulations

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In this study, dissipative particle dynamics is employed to investigate the complexation of poly(amido amine) dendrimer and single‐stranded DNA (ssDNA). A coarse‐grained model for ssDNA is constructed, which reproduces correctly the conformational behavior of the ssDNA molecules. The effects of pH, dendrimer generation, ionic strength, and dendrimer/ssDNA charge ratio on DNA–dendrimer complexes are explored. Simulation results show that ssDNA molecules can be significantly condensed by dendrimers and stable complexes are obtained by regulating the pH value. The ssDNA chain penetration would complicate its release from dendrimer, while this can be tuned by different generations of dendrimer. Salt concentration affects the size and stability of the complexes through ion screening effect. Dendrimer/ssDNA charge ratio can be used to control the size and morphology of the complex. This work can help design dendrimer‐based gene vectors.

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“…Implementation of Ewald sums with smeared charges has made dl meso dpd a desirable code for DPD simulations with electrostatic interactions. Several articles have been published making use of this functionality, on systems involving self-assembly of polyelectrolytes [110], phase behaviours of diblock amphiphilic copolymers in ionic solutions [111,112], use of surfactants to reduce interfacial tension between oil and water [113], membranes between Nafion and ionic liquids [114], pHsensitive loading and release of doxorubicin by PANAM dendrimers [115] and self-assembly of the pH-responsive polyester dendrimer H 2 O-COOH [116]. A recent article has modelled nano-colloid electrophoresis [117], exploiting both electrostatic interactions and non-DPD pairwise thermostats (Lowe-Andersen and Stoyanov-Groot) available in dl meso dpd.…”

Section: Work Carried Out Using DL Meso Dpdmentioning

confidence: 99%

DL_MESO_DPD: development and use of mesoscale modelling software

Seaton

2018

Molecular Simulation

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dl meso is a highly-scalable general purpose software package for mesoscale modelling. Created and developed at Daresbury Laboratory for the UK Collaborative Computational Project CCP5, it was intended to be a companion package to the flagship molecular dynamics code dl poly. One of dl meso's component codes, dl meso dpd, is based on dissipative particle dynamics, a mesoscale modelling technique with many similarities to classical molecular dynamics. While this code and dl poly were created with different applications in mind, they share a significant amount of functionality and development history. This article gives an overview on how dl meso dpd has been developed, including its shared history with dl polyand information on its current performance, and a selection of applications for which the code has been used.

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Phase Behavior of an Amphiphilic Block Copolymer in Ionic Liquid: A Dissipative Particle Dynamics Study

Cited by 25 publications

References 37 publications

Computer Simulations on the Channel Membrane Formation by Nonsolvent Induced Phase Separation

Computer Simulations on the Channel Membrane Formation by Nonsolvent Induced Phase Separation

Computer Simulation of DNA Condensation by PAMAM Dendrimer

DL_MESO_DPD: development and use of mesoscale modelling software

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