Studies of Poly-2-vinylpyridine. VI. Thermodynamic Data on Solutions of Poly-2-vinylpyridine in Various Solvents

Arichi, Shizuo; Tanimoto, Yoshio; Murata, Hiromu

doi:10.1246/bcsj.41.1296

Cited by 5 publications

(2 citation statements)

References 13 publications

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“…We conduct atomistic molecular dynamics (MD) simulations of a single chain of either poly(4-vinylphenol) or poly(2-vinylpyridine), abbreviated as pvpH and pvpY, respectively, in explicitly represented tetrahydrofuran (THF) molecules in an isothermal-isobaric (NPT) ensemble at a constant pressure and temperature of 1 bar and 298 K, respectively, using GROMACS 5.1.2 package [ 120 , 121 , 122 ]. For both pvpH and pvpY, THF is expected to act as a good solvent [ 110 , 111 , 112 , 113 ]. We consider pvpH and pvpY, comprised of 12, 18, 24, and 36 monomers, denoted as 12-mer, 18-mer, 24-mer, and 36-mer.…”

Section: Approachmentioning

confidence: 99%

“…In this article, we use atomistic MD simulations to guide the modifications needed in this generic CG model of Kulshreshtha et al [ 109 ] to represent two specific polymer chemistries—namely poly(4-vinylphenol) and poly(2-vinylpyridine) in tetrahydrofuran (THF). THF is expected to be a good solvent for both polymers [ 110 , 111 , 112 , 113 ]. We choose poly(4-vinylphenol) as an example polymer chemistry since it is capable of forming both intra- and inter-chain hydrogen bonds and previous studies have shown the role of hydrogen bonds in promoting miscibility in blends of poly(4-vinylphenol) with other hydrogen bonding polymer chemistries [ 114 , 115 , 116 ].…”

Section: Introductionmentioning

confidence: 99%

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Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding

2020

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In this paper, we identify the modifications needed in a recently developed generic coarse-grained (CG) model that captured directional interactions in polymers to specifically represent two exemplary hydrogen bonding polymer chemistries—poly(4-vinylphenol) and poly(2-vinylpyridine). We use atomistically observed monomer-level structures (e.g., bond, angle and torsion distribution) and chain structures (e.g., end-to-end distance distribution and persistence length) of poly(4-vinylphenol) and poly(2-vinylpyridine) in an explicitly represented good solvent (tetrahydrofuran) to identify the appropriate modifications in the generic CG model in implicit solvent. For both chemistries, the modified CG model is developed based on atomistic simulations of a single 24-mer chain. This modified CG model is then used to simulate longer (36-mer) and shorter (18-mer and 12-mer) chain lengths and compared against the corresponding atomistic simulation results. We find that with one to two simple modifications (e.g., incorporating intra-chain attraction, torsional constraint) to the generic CG model, we are able to reproduce atomistically observed bond, angle and torsion distributions, persistence length, and end-to-end distance distribution for chain lengths ranging from 12 to 36 monomers. We also show that this modified CG model, meant to reproduce atomistic structure, does not reproduce atomistically observed chain relaxation and hydrogen bond dynamics, as expected. Simulations with the modified CG model have significantly faster chain relaxation than atomistic simulations and slower decorrelation of formed hydrogen bonds than in atomistic simulations, with no apparent dependence on chain length.

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Section: Approachmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding

2020

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Etude des dimensions non perturbées del a polyvinyl‐2 pyridine. Observation d'une transition conformationnelle

Dondos

1970

Makromol. Chem.

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It has been shown recently that the application of the two parameter theory to polymer solutions is limited to the case of non polar polymers dissolved in non polar solvents. In this work we have studied the behavior of poly‐2‐vinylpyridine in different solvents as a function of temperature. The larger values of KΘ may be explained if it is assumed that the volume of the monomeric units is increased when the solvent (CHCl3, ethanol) is able to form H‐bonds with pyridine groups. In other solvents (benzene, THF) there can be intramolecular hydrogen bonds which decrease the unperturbed dimensions of the molecules and intermolecular hydrogen bonds which favorize aggregations. During this work we have also shown the existence of a transition in the unperturbed dimensions around 25°C in benzene and THF. This «order‐disorder» transition is also due to intramolecular hydrogen bonds and is very similar to what has been observed in the case of polystyrene. It was also observed during these investigations that benzene at 15°C is a Θ‐solvent for poly‐2‐vinylpyridine.

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Configurations des copolymeres greffes en solution: transition d'une forme “Segregee” a une forme statistique

Dondos

1969

European Polymer Journal

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Studies of Poly-2-vinylpyridine. VI. Thermodynamic Data on Solutions of Poly-2-vinylpyridine in Various Solvents

Cited by 5 publications

References 13 publications

Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding

Development of Coarse-Grained Models for Poly(4-vinylphenol) and Poly(2-vinylpyridine): Polymer Chemistries with Hydrogen Bonding

Etude des dimensions non perturbées del a polyvinyl‐2 pyridine. Observation d'une transition conformationnelle

Configurations des copolymeres greffes en solution: transition d'une forme “Segregee” a une forme statistique

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