Modeling Poly(<i>N</i>-isopropylacrylamide) Hydrogels in Water/Alcohol Mixtures with PC-SAFT

Arndt, Markus C.; Sadowski, Gabriele

doi:10.1021/ma300683k

Cited by 56 publications

(66 citation statements)

References 64 publications

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“…These results support the findings by Arndt et al [67] for PNI-PAM in water/methanol mixtures. Arndt et al investigated non cross-linked PNIPAM polymer and cross-linked PNIPAM gel in water/alcohol mixtures with PC-SAFT (perturbed-chain statistical association fluid theory) equation of state.…”

Section: Cosmo-rs Resultssupporting

confidence: 93%

Cononsolvency of mono- and di-alkyl N-substituted poly(acrylamide)s and poly(vinyl caprolactam)

Scherzinger

Balaceanu

Hofmann

et al. 2015

Polymer

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Section: Cosmo-rs Resultssupporting

confidence: 93%

Cononsolvency of mono- and di-alkyl N-substituted poly(acrylamide)s and poly(vinyl caprolactam)

Scherzinger

Balaceanu

Hofmann

et al. 2015

Polymer

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“…In the original PC-SAFT approach the Helmholtz free energy is approximated by independent terms that handle the different contributions due to hardchain interactions, dispersion, and association. Arndt and Sadowski [33] extended it to enable the modeling of hydrogels by including the elastic response of the network. Their approach successfully describes a hydrogel in pure solvents like water, methanol and ethanol as well as mixtures of water and ethanol.…”

Section: Phenomenological Approachesmentioning

confidence: 99%

Molecular Simulations of Hydrogels

Košovan

Richter

Holm

2013

Intelligent Hydrogels

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“…39 The equation is based on the original Flory expression for affine networks, 41 using also the correction term by Miao et al, 42 which accounts for the finite extensibility of the polymer network. This expression is given in eq 4.…”

Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 99%

“…Φ is the average network functionality, which is usually considered as an adjustable parameter and fitted to swelling data of the crosslinked polymer. 39 V max * is the maximum volume that the swollen polymer network can reach and is calculated using eq 5: 43…”

Section: Industrial and Engineering Chemistry Researchmentioning

confidence: 99%

VOC Sorption in Stretched Cross-Linked Natural Rubber

Gushterov

Doghieri

Quitmann

et al. 2016

Ind. Eng. Chem. Res.

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Sorption of volatile organic compound (VOC) vapors in natural rubber (NR) was measured at 20°C using a magnetic suspension balance. Experiments were performed with non-cross-linked NR, as well as NR cross-linked with dicumyl peroxide. Stretching the cross-linked NR samples leads to crystal formation and therefore to a constraint to volume swelling of the amorphous domains. To investigate the influence of NR stretching and therefore of crystal formation on the VOC sorption, measurements of nonstretched NR were compared to data for cross-linked NR samples stretched with different extension ratios. Analysis of the VOC sorption data revealed a reduced VOC sorption in the stretched NR compared to fully amorphous, nonstretched NR. The sorption data were modeled using the perturbed-chain statistical associating fluid theory (PC-SAFT) accounting for network elasticity by an additional Helmholtz-energy contribution. Influence of crystallinity content on VOC solubility in stretched NR was finally accounted for following a recently proposed approach and thus accounting for an additional contribution to pressure in the amorphous phase as a result of constraint imposed by crystalline domains. Comparison of modeling results with measured solubility for several VOCs in NR confirmed the overall consistency of the modeling approach used. ■ INTRODUCTIONAlready since the beginning of the 19th century, natural rubber (NR) played a significant role in the life of modern mankind. Discovery of the vulcanization process increased the relevance of NR for the industry, which ultimately stimulated a comprehensive investigation of the physicochemical and thermodynamic properties of NR. Indeed, until today, NR is one of the most-used and best-investigated polymers.Among peculiar characteristics of NR is the ability to sustain a large deformation in elastic range, storing free energy as a result of change in the configuration entropy of polymer chains. The representation of this kind of mechanical behavior was first provided through the theory of rubberlike elasticity, 1 by P. J. Flory, later extended by the same author to the description of sorption and swelling data of volatile organic compounds (VOC) in NR. Flory was also the first one who thermodynamically described strain-induced crystallization, 2 which was revealed as the main reason for the high tensile strength of stretched NR.Toki and Hsiao 3−6 and Tosaka et al. 7 investigated straininduced crystallization of stretched, cross-linked NR. The investigations were performed using wide-angle X-ray diffraction measurements. They showed that the crystallinity of NR cross-linked with sulfur 3−7 and with dicumyl peroxide (DCP) 5 was up to 20% for the highest extension ratios (8 and 6). 5,7 Due to this strain-induced crystallization, cross-linked NR shows a remarkable shape-memory effect as recently discovered by Katzenberg et al. 8 This effect allows storing large amounts of strain and deformation energy. Further investigation of this shape-memory NR showed a reversible response of stretche...

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Modeling Poly(N-isopropylacrylamide) Hydrogels in Water/Alcohol Mixtures with PC-SAFT

Cited by 56 publications

References 64 publications

Cononsolvency of mono- and di-alkyl N-substituted poly(acrylamide)s and poly(vinyl caprolactam)

Cononsolvency of mono- and di-alkyl N-substituted poly(acrylamide)s and poly(vinyl caprolactam)

Molecular Simulations of Hydrogels

VOC Sorption in Stretched Cross-Linked Natural Rubber

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