Molecular dynamics and MesoDyn simulations for the miscibility of polyvinyl alcohol/polyvinyl pyrrolidone blends

Wu, Hui; Yong, Xin

doi:10.1080/14658011.2017.1280642

Cited by 9 publications

(6 citation statements)

References 32 publications

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“…The formation of H-bonds between the acceptor and donor species can drive mixing of the polymer(s) and/or mixing between polymers and small molecules/additives. There are many studies that show the effects of competition between intra- and interchain H-bonding, accessibility of the donor and acceptor groups, steric crowding, and spacing between donor and acceptor groups on the mixing/demixing within the blends. − For example, it has been shown that interchain contacts can be favored via optimal placement and separation of the H-bonding donor and acceptor groups along each polymer. ,− The increasing flexibility of the polymer chain can drive more intrachain H-bonds over interchain H-bonds, leading to demixing of the blend components . In polymer–nanoparticle blends, one can direct the dispersion/assembly of H-bond acceptor decorated particle surfaces in a matrix comprised of H-bond donor containing polymer chains (e.g., see Figure b and refs − ) Studies have shown that incorporating directional interactions like H-bonds can also program stimuli-responsive structural changes into the macromolecular material.…”

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confidence: 99%

100th Anniversary of Macromolecular Science Viewpoint: Modeling and Simulation of Macromolecules with Hydrogen Bonds: Challenges, Successes, and Opportunities

Jayaraman

2020

ACS Macro Lett.

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Macromolecular materials with directional interactions such as hydrogen bonds exhibit numerous attractive features in terms of structure, thermodynamics, and dynamics. Besides enabling precise tuning of desirable geometries in the assembled state (e.g., programmable coordination numbers depending on the valency of the directional interaction), mixing in a blend/composite through stabilization via hydrogen bonds between the various components, hydrogen bonds can also impart responsiveness to external stimuli (e.g., temperature, pH). In biomacromolecules (e.g., proteins, DNA, polysaccharides), hydrogen bonds play a key role in stabilizing secondary and tertiary structures, which in turn define the function of these macromolecules. In this Viewpoint, I present the challenges, successes, and opportunities for molecular modeling and simulations to conduct fundamental and application-focused research on macromolecular materials with hydrogen bonding interactions. The past successes and limitations of atomistic simulations are discussed first, followed by highlights from recent developments in coarse-grained modeling and their use in studies of (synthetic and biologically relevant) macromolecular materials. Model development focused on polynucleotides (e.g., DNA, RNA, etc.), polypeptides, polysaccharides, and synthetic polymers at experimentally relevant conditions are highlighted. This viewpoint ends with potential future directions for macromolecular modeling and simulations with other types of directional interactions beyond hydrogen bonding.

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confidence: 99%

100th Anniversary of Macromolecular Science Viewpoint: Modeling and Simulation of Macromolecules with Hydrogen Bonds: Challenges, Successes, and Opportunities

Jayaraman

2020

ACS Macro Lett.

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“…The intermolecular distribution functions have been used to ascertain the degree of miscibility of component blends. Some researchers have proposed that, when heterocontacts between the two components in a blend reach higher g ( r ) values than contacts between the same component, miscibility occurs, whereas when this is not the case, the system phase separates. − Analysis of RDFs, shown in Figures , and , revealed a distinct peak at 5–6 Å. For quercetin (Figure ), the peak maxima of B1–MB and B2–MB is lower than that found for the pure components (B1–B1 and B2–B2), which indicates that B1–MB and B2–MB bead pairs are immiscible, unlike B1–ACN and B2–ACN beads pairs, which are miscible.…”

Section: Resultsmentioning

confidence: 95%

Mesoscale Modeling Approach To Study the Dispersion and the Solubility of Flavonoids in Organic Solvents

Slimane

Ghoul

Chebil

2018

Ind. Eng. Chem. Res.

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In this study, we carried out simulations at the molecular and mesoscale (MesoDyn and DPD) levels in order to identify the main groups implicated in the solubility and the dispersion of flavonoids in several solvents. The results of the simulation are compared here to the experimental ones (kinetics of solubilization and microscopic observation). The obtained results showed that the Flory−Huggins interaction parameter can help to select the best solvents for the flavonoids solubility. In the three studied flavonoids, the B2 part interacts positively with tert-amyl alcohol, propanol, and isopropanol (χ ij near to 0.5). The g(r) values of B2−tert-amyl alcohol bead pairs are higher and thinner than those of B2−acetonitrile, which implies that the adjacent interactions between B2 and tertamyl alcohol are stronger than those between B2 and acetonitrile. The order parameter of the beads shows phase separation in the case of the quercetin/tert-amyl alcohol system, indicating that quercetin aggregates in tert-amyl alcohol. Molecular and mesoscale modeling simulations corroborate the experimental findings.

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“…The results revealed that, due to the involvement of hydrogen and the van der Waals bond between the elements, the constituent polymers exhibited good compatibility at all compositions. The blend of PVA and PVP is chosen as the host material in this study because of its improved stability due to inter-chain hydrogen bonding between carbonyl group of PVP and the OH group of PVA; a weak physical cross-linking exists in the blend material due to this hydrogen bonding [24][25][26][27][28]. Simulation was also employed by researchers in order to study the miscibility of PVA-PVP blend with various mixing ratios, from 25% up to 400% [24].…”

Section: Introductionmentioning

confidence: 99%

“…The blend of PVA and PVP is chosen as the host material in this study because of its improved stability due to inter-chain hydrogen bonding between carbonyl group of PVP and the OH group of PVA; a weak physical cross-linking exists in the blend material due to this hydrogen bonding [24][25][26][27][28]. Simulation was also employed by researchers in order to study the miscibility of PVA-PVP blend with various mixing ratios, from 25% up to 400% [24]. Simulation study as well as experimental investigations also provides support for the miscibility of PVA-PVP blend in all compositions [24,26].…”

Section: Introductionmentioning

confidence: 99%

Microstructural features, spectroscopic study and thermal analysis of potassium permanganate filled PVA–PVP blend films

Veena

Lobo

2021

J. Phys.: Condens. Matter

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Potassium permanganate (KMnO4) filled polyvinyl alcohol (PVA)–polyvinylpyrrolidone (PVP) polymeric blend films have been prepared by solution casting technique, with filler levels (FL) varying from 0.01 up to 4.70 mass%. The microstructural features, thermal properties and spectroscopic properties of these films have been studied using powder XRD, AFM, Fe-SEM, DSC, TG and FTIR. FTIR spectra for filled samples indicated a major molecular structural modification, involving conversion of the hydroxyl (OH) group into ketones at higher FLs. The bands showed a clear distortion in the wide OH band especially at higher FLs of 3.80 mass% and 4.70 mass%. This is confirmed from the TG scans, whose thermal degradation signature reveals multiple stages of degradation for FL of 2.8 mass%, 3.8 mass% and 4.7 mass%. The DSC, TG and DTA curves revealed that value of T g was found to decrease on addition of filler in the PVA–PVP blend, whereas the thermal stability of the filled samples was found to increase. The XRD results revealed that the incorporation of KMnO4 in PVA–PVP blend made the sample more amorphous. At low FLs, AFM and SEM micrographs show evidence for formation of nano-particles in the host polymeric material only at the lowest FL of 0.01 mass% with uniform dispersion of nano-structures, whereas at moderate FLs, there are micro-structures in the polymeric host, followed by agglomeration of filler induced chemical species as the FL increases beyond 2.8 mass%. Therefore, KMnO4 filled PVA–PVP blend films show desirable properties expected from a good solid polymeric electrolyte, for FLs below 1.5 mass%.

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Molecular dynamics and MesoDyn simulations for the miscibility of polyvinyl alcohol/polyvinyl pyrrolidone blends

Cited by 9 publications

References 32 publications

100th Anniversary of Macromolecular Science Viewpoint: Modeling and Simulation of Macromolecules with Hydrogen Bonds: Challenges, Successes, and Opportunities

100th Anniversary of Macromolecular Science Viewpoint: Modeling and Simulation of Macromolecules with Hydrogen Bonds: Challenges, Successes, and Opportunities

Mesoscale Modeling Approach To Study the Dispersion and the Solubility of Flavonoids in Organic Solvents

Microstructural features, spectroscopic study and thermal analysis of potassium permanganate filled PVA–PVP blend films

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