Water Effects on Molecular Adsorption of Poly(N-vinyl-2-pyrrolidone) on Cellulose Nanocrystals Surfaces: Molecular Dynamics Simulations

Гурина, Д. Л.; Суров, О. В.; Воронова, М. И.; Захаров, А. Г.; Киселев, М. Г.

doi:10.3390/ma12132155

Cited by 12 publications

(9 citation statements)

References 47 publications

(55 reference statements)

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“…It should be noted that in our previous work devoted to studying the adsorption of PVP on CNC, we also observed the crucial role of water in the interaction between PVP and CNC [ 26 ]. In particular, we showed that the presence of water makes the interaction between the polymer and cellulose weaker than in a vacuum, and the polymer and cellulose mainly interact through their solvation shells.…”

Section: Resultsmentioning

confidence: 99%

“…The current work is a continuation of our previous study that was devoted to the investigation of the microscopic mechanism of polyvinylpyrrolidone (PVP) adsorption on a cellulose nanocrystal and the role of water in this process [ 26 ]. We have revealed earlier [ 27 ] that PVP adsorption onto CNC can block lateral interactions between the CNC and prevents their agglomeration in the lateral direction, i.e., hinders growth of the CNC particles width upon the concentration increase or drying of the composites.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals

et al. 2020

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Classical molecular dynamics simulations of polyacrylamide (PAM) adsorption on cellulose nanocrystals (CNC) in a vacuum and a water environment are carried out to interpret the mechanism of the polymer interactions with CNC. The structural behavior of PAM is studied in terms of the radius of gyration, atom–atom radial distribution functions, and number of hydrogen bonds. The structural and dynamical characteristics of the polymer adsorption are investigated. It is established that in water the polymer macromolecules are mainly adsorbed in the form of a coil onto the CNC facets. It is found out that water and PAM sorption on CNC is a competitive process, and water weakens the interaction between the polymer and CNC.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals

et al. 2020

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“…Recently, the swelling behavior of PDMAEMA brushes has been studied by using united-atom G54a7 version of the GROMOS FF . Moreover, G53a6 FF has also revealed a good performance for modeling physicochemical properties of other structurally similar polymers. ,,,− …”

Section: Simulation Setupmentioning

confidence: 99%

pH-Responsive Coating of Silver Nanoparticles with Poly(2-(N,N-dimethylamino)ethyl methacrylate): The Role of Polymer Size and Degree of Protonation

2021

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Metrics & MoreArticle Recommendations * sı Supporting Information ABSTRACT: "Smart" nanomaterials composed of inorganic nanoparticles (NPs) and synthetic polymers represent an exciting and rapidly growing interdisciplinary area of materials science and engineering. Specifically, the coating of NPs with "smart" polymers capable of responding to applied external stimuli makes them promising for various biomedical applications, including drug delivery, tissue engineering, and medical diagnostics. In this work, we present an atomistic molecular dynamics (MD) simulation study of a silver NP (AgNP) grafted with a single-chain poly(2-(N,Ndimethylamino)ethyl methacrylate) (PDMAEMA). PDMAEMA possesses ionizable side-chain groups −N(CH 3 ) 2 , which can be converted into charged moieties upon solution acidification so that this makes the whole macromolecule to be pH responsive.We examined the pH-responsive adsorption of PDMAEMA onto the AgNP as a function of the polymer chain length (220−660 units) and the degree of protonation α.We found out that, in the neutral state at α = 0, the PDMAEMA chain was collapsed and adsorbed onto the AgNP due to the weak non-covalent interactions through the neutral dimethylamino moieties. Partial protonation of these side groups at α = 0.3−0.7 triggers ionic interactions, which drive the unfolding of the polymer chain toward an aqueous solution due to the electrostatic Coulombic repulsion between the generated charges. In the charged state at α = 1, the complete ionization of PDMAEMA side groups increases its solubility that leads to the substantial decrease in the polymer−NP interactions, followed by desorption of the polymer from the inorganic core. Thus, the gradual changes in the protonation degree of PDMAEMA fine-tune a balance of hydrophilic versus hydrophobic NP−polymer interactions and govern the shape, size, and water-protecting efficiency of the polymeric shell. Finally, our MD simulations demonstrated that such pH-adaptive behavior of PDMAEMA makes it promising for the development of a wide range of new generations of "intelligent" polymer coatings for metal NPs.

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“…This result suggested that the amount of carrier in solid dispersion might affect the zeta potential of the NE. The molecular structure of PVP possesses negative charges according to the carbonyl group and nitrogen atom of the pyrrolidone ring [ 37 ]. These negative-charge groups were considered to play an important role in increasing the negative zeta potential value.…”

Section: Resultsmentioning

confidence: 99%

Development of Controlled-Release Carbamide Peroxide Loaded Nanoemulgel for Tooth Bleaching: In Vitro and Ex Vivo Studies

et al. 2021

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Burst release of carbamide peroxide (CP) from traditional hydrogels causes severe inflammation to periodontal tissues. The present study explores the development of a novel CP nanoemulgel (CP-NG), an oil-in-water nanoemulsion-based gel in which CP was loaded with a view to controlling CP release. CP solid dispersions were prepared, using white soft paraffin or polyvinylpyrrolidone-white soft paraffin mixture as a carrier, prior to formulating nanoemulsions. It was found that carrier type and the ratio of CP to carrier affected drug crystallinity. Nanoemulsions formulated from the optimized CP solid dispersions were used to prepare CP-NG. It was found that the ratio of drug to carrier in CP solid dispersions affected the particle size and zeta potential of the nanoemulsions as well as drug release behavior and tooth bleaching efficacy of CP-NG. Drug release from CP-NG followed a first-order kinetic reaction and the release mechanism was an anomalous transport. Drug release rate decreased with an increase in solid dispersion carriers. CP-NG obtained from the solid dispersion with a 1:1 ratio of CP to the polymer mixture is suitable for sustaining drug release with high tooth bleaching efficacy and without reduction of enamel microhardness. The developed CP-NG is a promising potential tooth bleaching formulation.

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Water Effects on Molecular Adsorption of Poly(N-vinyl-2-pyrrolidone) on Cellulose Nanocrystals Surfaces: Molecular Dynamics Simulations

Cited by 12 publications

References 47 publications

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals

pH-Responsive Coating of Silver Nanoparticles with Poly(2-(N,N-dimethylamino)ethyl methacrylate): The Role of Polymer Size and Degree of Protonation

Development of Controlled-Release Carbamide Peroxide Loaded Nanoemulgel for Tooth Bleaching: In Vitro and Ex Vivo Studies

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