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Special Issue "Polymer Based Nanocomposites: Experiment, Theory and Simulations"

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A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Nanocomposite Materials".

Deadline for manuscript submissions: 10 December 2023 | Viewed by 4187

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Prof. Dr. Kostas Karatasos

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Physical Chemistry Laboratory, Chemical Engineering Department, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece
Interests: physicochemical properties of soft matter systems; structure/property relation; drug and gene delivery; composite materials and biopolymers; biomedical applications of polymers; molecular simulations
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Dear Colleagues,

Polymer-based nanocomposites have emerged in the last two decades as particularly promising materials for a wide range of applications in industry, environmental processes, biomedicine, energy production and storage, and electronics. The possibility of combining polymer and nanofiller properties in order to produce new materials with desirable physicochemical behavior, as well as controllable thermal, mechanical, and electrical responses, in a cost-effective manner is based on our ability to understand the structure-property relation stemming from the fundamental interactions between the different components at the nanoscale. For significant progress to be made on this ground, it is necessary that analytical theory, simulations, and experimental studies are utilized in a synergistic manner towards the establishment of well-defined protocols to predict static, dynamic, and thermodynamic properties under different physicochemical environments and external stimuli. On these grounds, this Special Issue encourages the submission of manuscripts which present new developments on the fabrication procedures, analytical descriptions, and computational models of such materials. Efforts which follow complementary experimental and/or theoretical/simulational approaches are particularly welcome.

Prof. Dr. Kostas Karatasos
Guest Editor

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Keywords

polymer nanocomposites
novel fabrication protocols
theoretical modeling
atomistic molecular simulations
multiscale computational approaches
structure/properties relation
mechanical, thermal, electrical properties
environmental processes
energy production and storage
biomedical applications

Published Papers (6 papers)

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Research

Open AccessArticle

Polyvinyl Alcohol Assisted Iron–Zinc Nanocomposite for Enhanced Optimized Rapid Removal of Malachite Green Dye

and

Nanomaterials 2023, 13(11), 1747; https://doi.org/10.3390/nano13111747 (registering DOI) - 26 May 2023

Viewed by 213

Abstract

Eliminating hazardous contaminants is a necessity for maintaining a healthy environment on Earth. This work used a sustainable method to create Iron–Zinc nanocomposites with polyvinyl alcohol assistance. Mentha Piperita (mint leaf) extract was used as a reductant in the green synthesis of bimetallic nanocomposites. Doping with Poly Vinyl Alcohol (PVA) caused a reduction in crystallite size and greater lattice parameters. XRD, FTIR, EDS, and SEM techniques were used to establish their surface morphology and structural characterization. The high-performance nanocomposites were used to remove malachite green (MG) dye using the ultrasonic adsorption technique. Adsorption experiments were designed by central composite design and optimized by response surface methodology. According to this study, 77.87% of the dye was removed at the optimum optimized parameters (10.0 mg L⁻¹ was the concentration of MG dye at a time of 8.0 min, pH 9.0, and 0.02 g of adsorbent amount) with adsorption capacity up to 92.59 mg·g⁻¹. The dye adsorption followed Freundlich’s isotherm model and the pseudo-second-order kinetic model. Thermodynamic analysis affirmed the spontaneous nature of adsorption due to negative ΔG^o values. As a result, the suggested approach offers a framework for creating an effective and affordable technique to remove the dye from a simulated wastewater system for environmental conservation. Full article

(This article belongs to the Special Issue Polymer Based Nanocomposites: Experiment, Theory and Simulations)

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Open AccessArticle

Optimizing the Rheological and Thermomechanical Response of Acrylonitrile Butadiene Styrene/Silicon Nitride Nanocomposites in Material Extrusion Additive Manufacturing

Markos Petousis

Nikolaos Michailidis

Vassilis M. Papadakis

and

Nanomaterials 2023, 13(10), 1588; https://doi.org/10.3390/nano13101588 - 09 May 2023

Viewed by 950

Abstract

The current research aimed to examine the thermomechanical properties of new nanocomposites in additive manufacturing (AM). Material extrusion (MEX) 3D printing was utilized to evolve acrylonitrile butadiene styrene (ABS) nanocomposites with silicon nitride nano-inclusions. Regarding the mechanical and thermal response, the fabricated 3D-printed samples were subjected to a course of standard tests, in view to evaluate the influence of the Si₃N₄ nanofiller content in the polymer matrix. The morphology and fractography of the fabricated filaments and samples were examined using scanning electron microscopy and atomic force microscopy. Moreover, Raman and energy dispersive spectroscopy tests were accomplished to evaluate the composition of the matrix polymer and nanomaterials. Silicon nitride nanoparticles were proved to induce a significant mechanical reinforcement in comparison with the polymer matrix without any additives or fillers. The optimal mechanical response was depicted to the grade ABS/Si₃N₄ 4 wt. %. An impressive increase in flexural strength (30.3%) and flexural toughness (47.2%) was found. The results validate that these novel ABS nanocomposites with improved mechanical properties can be promising materials. Full article

(This article belongs to the Special Issue Polymer Based Nanocomposites: Experiment, Theory and Simulations)

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Open AccessArticle

Positive and Negative Changes in the Electrical Conductance Related to Hybrid Filler Distribution Gradient in Composite Flexible Thermoelectric Films Subjected to Bending

Lasma Bugovecka

Krisjanis Buks

Jana Andzane

Annija Dinija Miezubrale

Juris Bitenieks

Janis Zicans

and

Donats Erts

Nanomaterials 2023, 13(7), 1212; https://doi.org/10.3390/nano13071212 - 29 Mar 2023

Viewed by 418

Abstract

P-type multiwalled carbon nanotubes (MWCNTs), as well as heterostructures fabricated by direct deposition of inorganic thermoelectric materials as antimony and bismuth chalcogenides on MWCNT networks are known as perspective materials for application in flexible thermoelectric polymer-based composites. In this work, the electrical response of three types of Sb₂Te₃-MWCNT heterostructures-based flexible films—free standing on a flexible substrate, encapsulated in polydimethylsiloxane (PDMS), and mixed in polyvinyl alcohol (PVA) is studied in comparison with the flexible films prepared by the same methods using bare MWCNTs. The electrical conductance of these films when each side of it was subsequently subjected to compressive and tensile stress during the film bending down to a 3 mm radius is investigated in relation to the distribution gradient of Sb₂Te₃-MWCNT heterostructures or bare MWCNTs within the film. It is found that all investigated Sb₂Te₃-MWCNT films exhibit a reversible increase in the conductance in response to the compressive stress of the film side with the highest filler concentration and its decrease in response to the tensile stress. In contrast, free-standing and encapsulated bare MWCNT networks with uniform distribution of nanotubes showed a decrease in the conductance irrelevant to the bending direction. In turn, the samples with the gradient distribution of the MWCNTs, prepared by mixing the MWCNTs with PVA, revealed behavior that is similar to the Sb₂Te₃-MWCNT heterostructures-based films. The analysis of the processes impacting the changes in the conductance of the Sb₂Te₃-MWCNT heterostructures and bare MWCNTs is performed. The proposed in this work bending method can be applied for the control of the uniformity of distribution of components in heterostructures and fillers in polymer-based composites. Full article

(This article belongs to the Special Issue Polymer Based Nanocomposites: Experiment, Theory and Simulations)

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Open AccessArticle

Magnetic Nanocomposites for the Remote Activation of Sulfate Radicals for the Removal of Rhodamine B

Pranto Paul

Marissa Nicholson

and

J. Zach Hilt

Nanomaterials 2023, 13(7), 1151; https://doi.org/10.3390/nano13071151 (registering DOI) - 23 Mar 2023

Viewed by 568

Abstract

The widespread presence of numerous organic contaminants in water poses a threat to the ecological environment and human health. Magnetic nanocomposites exposed to an alternating magnetic field (AMF) have a unique ability for magnetically mediated energy delivery (MagMED) resulting from the embedded magnetic nanoparticles; this localized energy delivery and associated chemical and thermal effects are a potential method for removing contaminants from water. This work developed a novel magnetic nanocomposite—a polyacrylamide-based hydrogel loaded with iron oxide nanoparticles. For this magnetic nanocomposite, persulfate activation and the contamination removal in water were investigated. Magnetic nanocomposites were exposed to AMF with a model organic contaminant, rhodamine B (RhB) dye, with or without sodium persulfate (SPS). The removal of RhB by the nanocomposite without SPS as a sorbent was found to be proportional to the concentration of magnetic nanoparticles (MNPs) in the nanocomposite. With the addition of SPS, approximately 100% of RhB was removed within 20 min. This removal was attributed primarily to the activation of sulfate radicals, triggered by MNPs, and the localized heating resulted from the MNPs when exposed to AMF. This suggests that this magnetic nanocomposite and an AMF could be a unique environmental remediation technique for hazardous contaminants. Full article

(This article belongs to the Special Issue Polymer Based Nanocomposites: Experiment, Theory and Simulations)

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Open AccessArticle

Modeling the Additive Effects of Nanoparticles and Polymers on Hydrogel Mechanical Properties Using Multifactor Analysis

Emma Barrett-Catton

Kyle Pedersen

Maryam Mobed-Miremadi

and

Prashanth Asuri

Nanomaterials 2022, 12(24), 4461; https://doi.org/10.3390/nano12244461 - 15 Dec 2022

Viewed by 654

Abstract

Interpenetrating networks (IPN)s have been conceived as a biomimetic tool to tune hydrogel mechanical properties to the desired target formulations. In this study, the rheological behavior of acrylamide (AAm) [2.5–10%] hydrogels crosslinked with N,N′-methylenebis(acrylamide) (Bis) [0.0625–0.25%] was characterized in terms of the saturation modulus affected by the interaction of silica nanoparticle (SiNP) nanofillers [0–5%] and dextran [0–2%] at a frequency of 1 Hz and strain rate of 1% after a gelation period of 90 min. For single-network hydrogels, a prominent transition was observed at 0.125% Bis for 2.5% AAm and 0.25% Bis for 5% AAm across the SiNP concentrations and was validated by retrospective 3-level factorial design models, as characterized by deviation from linearity in the saturation region (R² = 0.86). IPN hydrogels resulting from the addition of dextran to the single network in the pre-saturation region, as outlined by the strong goodness of fit (R²= 0.99), exhibited a correlated increase in the elastic (G’) and viscous moduli (G”). While increasing the dextran concentrations [0–2%] and MW [100 kDa and 500 kDa] regulated the increase in G’, saturation in G” or the loss tangent (tan(δ)) was not recorded within the observed operating windows. Results of multifactor analysis conducted on Han plots in terms of the elastic gains indicate that amongst the factors modulating the viscoelasticity of the IPN hydrogels, dextran concentration is the most important (R_Dex = 35.3 dB), followed by nanoparticle concentration (R_SiNP = 7.7 dB) and dextran molecular weight (R_MW = 2.9 dB). The results demonstrate how the Han plot may be systematically used to quantify the main effects of intensive thermodynamic properties on rheological phase transition in interpenetrating networks where traditional multifactor analyses cannot resolve statistical significance. Full article

(This article belongs to the Special Issue Polymer Based Nanocomposites: Experiment, Theory and Simulations)

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Open AccessArticle

Molecular Dynamics Simulations on the Elastic Properties of Polypropylene Bionanocomposite Reinforced with Cellulose Nanofibrils

Vaibhav Modi

and

Antti J. Karttunen

Nanomaterials 2022, 12(19), 3379; https://doi.org/10.3390/nano12193379 - 27 Sep 2022

Cited by 1 | Viewed by 916

Abstract

Cellulose-reinforced polypropylene bionanocomposites can show improved elastic properties over their pure polypropylene counterparts. We have used equilibrium and non-equilibrium molecular dynamics (MD) simulations to study the elastic properties of polypropylene bionanocomposite systems composed of cellulose nanofibrils (CNF), polypropylene (PP) matrix, and maleic anhydride (MAH) coupling agent. The components of the bionanocomposite were parametrized for compatibility with the AMBER14SB force fields. The elastic properties of pure PP systems converge for the chains with at least 20 monomers. The ratio of cellulose in CNF-PP bionanocomposites strongly affects their elastic properties. The elastic modulus of CNF-PP bionanocomposites shows small improvement when the adhesion between hydrophobic and hydrophilic components is facilitated by a MAH coupling agent. The results demonstrate how fully-atomistic MD simulations can be systematically used to evaluate the elastic properties of CNF-PP bionanocomposites and to make predictions that are in agreement with experiments. Full article

(This article belongs to the Special Issue Polymer Based Nanocomposites: Experiment, Theory and Simulations)

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