A comprehensive molecular dynamics study of a single polystyrene chain in a good solvent

Rasouli, Sajad; Moghbeli, Mohammad Reza; Nikkhah, Sousa Javan

doi:10.1016/j.cap.2017.10.010

Cited by 14 publications

(16 citation statements)

References 51 publications

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“…[89,90] Molecular simulations have also been performed to predict diffusion coefficient of polymer solutions. [89,[91][92][93] For further detailed information on diffusion of polymer solutions and modeling, the reader is referred to the works from Refs. [60,[84][85][86][87][88][94][95][96][97], since this subject will not be the further focus of this Review.…”

Section: From Viscosity To Diffusivitymentioning

confidence: 99%

“…[83,102] This is particular useful in case experimental determination is complex. [93] Compared to BD and MC simulations, MD simulation are able to account for hydrodynamic interactions, because solvent molecules are explicitly included in the modeling. [103,104] In many molecular simulation, the bead-spring model is used to represent the polymer molecule, where the polymer chains are modeled as number of N monomers.…”

Section: Molecular Simulationsmentioning

confidence: 99%

“…The zero shear viscosity also increases with concentration and can be described by a polynomial rather than power law dependence on concentration. [81] Rasouli et al [93] investigated the properties of dilute polystyrene solution with different M w in toluene with MD simulations and used NEMD simulation to calculate the shear viscosity. The obtained rheological data in the shear rate range of 0.2-3 ps À 1 showed a good agreement with experimental results.…”

Section: Molecular Simulationsmentioning

confidence: 99%

Section: Viscosity Of Polymer Solutionsmentioning

confidence: 99%

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State‐Of‐The‐Art Quantification of Polymer Solution Viscosity for Plastic Waste Recycling

et al. 2021

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Solvent-based recycling is a promising approach for closed-loop recovery of plastic-containing waste. It avoids the energy cost to depolymerize the plastic but still allows to clean the polymer of contaminants and additives. However, viscosity plays an important role in handling the polymer solutions at high concentrations and in the cleaning steps. This Review addresses the viscosity behavior of polymer solutions, available data, and (mostly algebraic) models developed. The non-Newtonian viscosity models, such as the Carreau and Yasuda-Cohen-Armstrong models, pragmatically describe the viscosity of polymer solutions at different concentrations and shear rate ranges. This Review also describes how viscosity influences filtration and centrifugation processes, which are crucial steps in the cleaning of the polymer and includes a polystyrene/ styrene case study.

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Section: From Viscosity To Diffusivitymentioning

confidence: 99%

Section: Molecular Simulationsmentioning

confidence: 99%

Section: Molecular Simulationsmentioning

confidence: 99%

Section: Viscosity Of Polymer Solutionsmentioning

confidence: 99%

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State‐Of‐The‐Art Quantification of Polymer Solution Viscosity for Plastic Waste Recycling

et al. 2021

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“…The diffusion coefficient of DOX beads (D DOX ) was calculated from the mean square displacement (MSD) as follows: 47,48 MSD…”

Section: Simulationmentioning

confidence: 99%

Dual responsive PMEEECL–PAE block copolymers: a computational self-assembly and doxorubicin uptake study

et al. 2020

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The self-assembly behaviour of dual-responsive block copolymers and their ability to solubilize the anticancer drug doxorubicin (DOX) has been investigated using all-atom molecular dynamics (MD) simulations, MARTINI coarse-grained (CG) force field simulation and Scheutjens-Fleer self-consistent field (SCF) computations. These diblock copolymers, composed of poly{g-2-[2-(2-methoxyethoxy)ethoxy]ethoxy-3-caprolactone} (PMEEECL) and poly(b-amino ester) (PAE) are dual-responsive: the PMEEECL block is thermoresponsive (becomes insoluble above a certain temperature), while the PAE block is pH-responsive (becomes soluble below a certain pH). Three MEEECL 20 -AE M compositions with M ¼ 5, 10, and 15, have been studied. Allatom MD simulations have been performed to calculate the coil-to-globule transition temperature (T cg ) of these copolymers and finding appropriate CG mapping for both PMEEECL-PAE and DOX. The output of the MARTINI CG simulations is in agreement with SCF predictions. The results show that DOX is solubilized with high efficiency (75-80%) at different concentrations inside the PMEEECL-PAE micelles, although, interestingly, the loading efficiency is reduced by increasing the drug concentration. The non-bonded interaction energy and the RDF between DOX and water beads confirm this result. Finally, MD simulations and SCF computations reveal that the responsive behaviour of PMEEECL-PAE self-assembled structures take place at temperature and pH ranges appropriate for drug delivery. † Electronic supplementary information (ESI) available: Computer simulations (Table S1), Flory-Huggins interaction parameters (Table S2), radii of gyration of PMEEECL and PAE parts of block copolymer (Table S3), the hydrophilic mass fraction dependency of coil-to-globule transition temperature of PMEEECL in block copolymers (Table S4), the bond and angle distribution of PMEEECL, PAE (Fig. S1), and DOX (Fig. S2), the simulation time-dependency of micelle order parameter (Fig. S3), solvent access surface area as a function of interaction energy for both PMEEECL and PAE blocks (Fig. S4), the RDF of PMEEECL block and water molecules (Fig. S5), the RDF of PAE block and water molecules (Fig. S6), the number of cluster for spherical micelles as a function of simulation time (Fig. S7), and the RDF of PMEEECL beads and water beads as a function of temperature (Fig. S8). Additionally, see Videos S1-S3 which show the encapsulation process of DOX into spherical micelle composed of PMEEECL 20 -PAE 5 when it was fed as the ratio of 1 wt%, 5 wt%, and 10 wt% to block copolymers. See Fig. 3 Snapshot series from micellization of PMEEECL 20 -PAE M with M ¼ 5, 10, and 15. Water beads are removed for clarity and blue and red beads show PMEEECL and PAE beads, respectively. This journal isFig. 5 SCF results (data) for the pH dependency of (a) the critical aggregation concentration f bulk and (b-d) the aggregation number g of the self-assembled structures of PMEEECL 20 -PAE M block copolymer with M ¼ 5, 10, and 15 in water.This journal is Fig. 6 Radial conc...

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Fabrication of Oriented Colloidal Crystals from Capillary Assembly of Polymer‐Tethered Gold Nanoparticles

Gao

Zhou

et al. 2022

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Self‐assembled colloidal crystals (CCs) or nanoparticle (NPs) superlattices have attracted significant attention due to their potential applications in many fields. However, due to the complex interactions that govern the self‐assembly, it is difficult to predict and control the superstructure organization of CCs. Herein, a facile yet effective way is demonstrated to fabricate oriented CCs from capillary assembly of polymer‐tethered gold NPs (AuNPs). Assembly mechanism of polymer‐tethered AuNPs and their superlattice structures are systematically studied by in situ small‐angle X‐ray scattering (SAXS) technology. The results show that the oriented CCs of polymer‐tethered AuNPs can be obtained upon solvent evaporation in a capillary tube and the oriented structure is mainly determined by the chain length of polymer ligands and size of AuNPs. Assembly of AuNPs tethered by short‐chain ligand can result in oriented face‐centered cubic (fcc) superlattice, whereas AuNPs tethered by long‐chain ligand can assemble into an oriented body‐centered tetragonal (bct) superlattice structure. Interestingly, in situ SAXS study shows that for the sample of bct superlattice structure, a transformation from fcc to bct superlattice upon solvent evaporation is observed, which strongly depends on chain length of ligands. This work provides a useful guide for polymer‐tethered AuNPs to prepare orientation colloidal crystals.

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A comprehensive molecular dynamics study of a single polystyrene chain in a good solvent

Cited by 14 publications

References 51 publications

State‐Of‐The‐Art Quantification of Polymer Solution Viscosity for Plastic Waste Recycling

State‐Of‐The‐Art Quantification of Polymer Solution Viscosity for Plastic Waste Recycling

Dual responsive PMEEECL–PAE block copolymers: a computational self-assembly and doxorubicin uptake study

Fabrication of Oriented Colloidal Crystals from Capillary Assembly of Polymer‐Tethered Gold Nanoparticles

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