Solubility parameters of poly(4-acetoxystyrene) and poly(4-hydroxystyrene)

Arichi, Shizuo; Himuro, Shozo

doi:10.1016/0032-3861(89)90156-0

Cited by 24 publications

(18 citation statements)

References 15 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Table summarizes the Hoy and Fedors method’s estimates of the Hildebrand solubility parameter for PTPMP, PTMA- m CPBA, PTMA-H 2 O 2 , and PTMA + . For PTMA- m CPBA, PTMA-H 2 O 2 , and PTMA + , the estimated Hildebrand solubility parameters from the Hoy method were smaller than those from the Fedors method; a similar difference has been observed elsewhere for poly(methyl methacrylate) and polystyrene. , However, for PTMPM, these estimated values were equal, which has also been seen previously for a polystyrene derivative …”

Section: Results and Discussionmentioning

confidence: 99%

Nitroxide Radical Polymer–Solvent Interactions and Solubility Parameter Determination

et al. 2020

View full text Add to dashboard Cite

Redox-active polymers such as macromolecular nitroxide radicals have been studied as electrode materials for organic batteries and electronics. Polymer−solvent interactions are essential to processing and device performance, but macromolecular nitroxide radical−solvent interactions are currently not well described. In this work, the Hildebrand and Hansen solubility parameters of poly(2,2,6,6-tetramethylpiperidinyloxy-4-yl methacrylate) (PTMA), oxidized PTMA (PTMA + ), and PTMA's precursor (PTMPM) are determined using both experimental and group contribution methods for the first time. This work indicates that the hydrogen-bonding Hansen solubility parameter (δ h ) and the solubility sphere radii (R) provide the best prediction of the macromolecular radical's interaction with solvents. From these solubility parameters, the group contribution values for the nitroxide and oxoammonium cation were then calculated. It is shown that this information allows for the prediction of polymer−solvent interactions for other nitroxide-based macromolecular radicals. Finally, the discovered solubility parameters are used to predict PTMA electrode formulations for batteries that outperform controls.

show abstract

Section: Results and Discussionmentioning

confidence: 99%

Nitroxide Radical Polymer–Solvent Interactions and Solubility Parameter Determination

et al. 2020

View full text Add to dashboard Cite

show abstract

“…These estimations are in good agreement with the experimental measure of δ , 11.0 (cal · cm −3 ) 1/2 ,22 as well as with the value derived from atomistic molecular dynamics simulations, 12.1 (cal · cm −3 ) 1/2 19. Furthermore, this concordance is similar to that achieved for other hydrogen bonding polymers like poly(vinyl alcohol) [12.6–14.2 (cal · cm −3 ) 1/2 (experimental)23, 13.2 (cal · cm −3 ) 1/2 (molecular dynamics simulations)19 and 8.7 (cal · cm −3 ) 1/2 (group contributions)24] and poly(vinyl phenol) [9.5–11.7 (cal · cm −3 ) 1/2 (experimental)25 and 8.7 (cal · cm −3 ) 1/2 (molecular dynamics simulations)26].…”

Section: Resultsmentioning

confidence: 99%

Simulation of Amorphous Nylon 6 Using SuSi, a Strategy Based on Generation–Relaxation Algorithms

Alemán

Curcó

2004

Macro Theory & Simulations

View full text Add to dashboard Cite

Summary: The ability of SuSi to generate microstructures of polymers with hydrogen bonding interactions has been checked. This is a random procedure recently developed to localize independent minima. Calculations were performed on nylon 6, a large number of equilibrated and relaxed atomistic models, i.e. microstructures without torsional strain and atomic overlaps, being generated. Results indicated that the generation algorithm implemented in SuSi underestimates the amount of amide groups involved in hydrogen bonding interactions. This is an expected result since no specific criterion was introduced in it to facilitate the formation of specific interactions. Several modifications have been introduced in the generation algorithm to overcome this limitation. The changes induced by these modifications in the generated microstructures are discussed.A new computational strategy denoted SuSi generates atomistic models of hydrogen bond forming polymers with very reliable results.imageA new computational strategy denoted SuSi generates atomistic models of hydrogen bond forming polymers with very reliable results.

show abstract

“…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%

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

2020

View full text Add to dashboard Cite

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.

show abstract

Solubility parameters of poly(4-acetoxystyrene) and poly(4-hydroxystyrene)

Cited by 24 publications

References 15 publications

Nitroxide Radical Polymer–Solvent Interactions and Solubility Parameter Determination

Nitroxide Radical Polymer–Solvent Interactions and Solubility Parameter Determination

Simulation of Amorphous Nylon 6 Using SuSi, a Strategy Based on Generation–Relaxation Algorithms

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

Contact Info

Product

Resources

About