Interface Structure and Dynamics in Polymer‐Nanoparticle Hybrids: A Review on Molecular Mechanisms Underlying the Improved Interfaces

Sattar, Mohammad Abdul

doi:10.1002/slct.202100831

Cited by 23 publications

(28 citation statements)

References 158 publications

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“…Structural distortions of tetrahedral liquids near interfaces can be further analyzed on the basis of the tetrahedral order parameter Q . For water in silica pores, it was observed that the strongly reduced hydrogen bonding at the interface is accompanied by notably reduced tetrahedral order. , For larger molecules, in particular, polymers, the conformation can differ near an interface and in the bulk. For example, it was reported that polymer chains are flattened parallel to solid surfaces and shrunk in the perpendicular direction …”

Section: Structural Distortions At Interfacesmentioning

confidence: 99%

“…In recent years, computer simulations have developed into a powerful tool for confinement studies. ,,− Particular advantages are full control over the confinement properties and the manifold possibilities for position-resolved and component-selective analyses of the liquid behaviors, which are offered by the knowledge of all particle trajectories. The simulation method of choice depends on the kind of problem under investigation.…”

Section: Introductionmentioning

confidence: 99%

“…Special emphasis will be placed on hydrogen-bonded liquids, in particular, water, but results for other important liquids, e.g., silica and polymer melts and ionic liquids, will also be addressed. Other overviews of simulation studies on water, , polymers, − and ionic liquids , near interfaces can be found in the literature. Both hard confinements, such as silica pores, and soft confinements, such as protein matrices, will be considered in the following text.…”

Section: Introductionmentioning

confidence: 99%

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Structural and Dynamical Properties of Liquids in Confinements: A Review of Molecular Dynamics Simulation Studies

et al. 2022

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Molecular dynamics (MD) simulations are a powerful tool for detailed studies of altered properties of liquids in confinement, in particular, of changed structures and dynamics. They allow, on one hand, for perfect control and systematic variation of the geometries and interactions inherent in confinement situations and, on the other hand, for type-selective and position-resolved analyses of a huge variety of structural and dynamical parameters. Here, we review MD simulation studies on various types of liquids and confinements. The main focus is confined aqueous systems, but also ionic liquids and polymer and silica melts are discussed. Results for confinements featuring different interactions, sizes, shapes, and rigidity will be presented. Special attention will be given to situations in which the confined liquid and the confining matrix consist of the same type of particles and, hence, disparate liquid–matrix interactions are absent. Findings for the magnitude and the range of wall effects on molecular positions and orientations and on molecular dynamics, including vibrational motion and structural relaxation, are reviewed. Moreover, their dependence on the parameters of the confinement and their relevance to theoretical approaches to the glass transition are addressed.

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Section: Structural Distortions At Interfacesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural and Dynamical Properties of Liquids in Confinements: A Review of Molecular Dynamics Simulation Studies

et al. 2022

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“…The interface in nanocomposites is defined as a region in the neighborhood of the nanoparticles’ surface where the properties of the polymer are different compared with that of the matrix [ 44 , 45 ]. The interface thickness in polymer nanocomposites with nanoparticles of 20–50 nm was estimated to be in the range of 10–30 nm by Tanaka et al [ 44 ] and Smith et al [ 45 ], while thicknesses lower than 10 nm were considered in other works [ 46 , 47 ]. For an estimation of the interface thickness closer to that occurring in our nanocomposites, the surface of E5, the nanocomposite with the smallest amount of silica nanoparticles and the least agglomerations, was investigated by atomic force microscopy (AFM) using a MultiMode 8 equipment from Bruker (Madison, WI, USA).…”

Section: Resultsmentioning

confidence: 99%

Properties of Polysiloxane/Nanosilica Nanodielectrics for Wearable Electronic Devices

et al. 2021

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Polymer nanodielectrics characterized by good flexibility, processability, low dielectric loss and high dielectric permittivity are materials of interest for wearable electronic devices and intelligent textiles, and are highly in demand in robotics. In this study, an easily scalable and environmentally friendly method was applied to obtain polysiloxane/nanosilica nanocomposites with a large content of nanofiller, of up to 30% by weight. Nanosilica was dispersed both as individual particles and as agglomerates; in nanocomposites with a lower amount of filler, the former prevailed, and at over 20 wt% nanosilica the agglomerates predominated. An improvement of both the tensile strength and modulus was observed for nanocomposites with 5–15 wt% nanosilica, and a strong increase of the storage modulus was observed with the increase of nanofiller concentration. Furthermore, an increase of the storage modulus of up to seven times was observed in the nanocomposites with 30 wt% nanosilica. The tensile modulus was well fitted by models that consider the aggregation of nanoparticles and the role of the interface. The dielectric spectra showed an increase of the real part of the complex relative permittivity with 33% for 30 wt% nanosilica in nanocomposites at a frequency of 1 KHz, whereas the loss tangent values were lower than 0.02 for all tested nanodielectrics in the radio frequency range between 1 KHz and 1 MHz. The polysiloxane–nanosilica nanocomposites developed in this work showed good flexibility; however, they also showed increased stiffness along with a stronger dielectric response than the unfilled polysiloxane, which recommends them as dielectric substrates for wearable electronic devices.

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“…The composite with the modified interfacial interaction gives a higher glass transition temperature and better dynamic properties . The detailed molecular mechanisms underlying the improved interface structure can be found in the review article by Sattar . Although, these studies successfully developed the methods for well dispersion of silica in a rubber matrix by the conventional dry mixing process.…”

Section: Introductionmentioning

confidence: 99%

Preparation of Natural Rubber Composites with High Silica Contents Using a Wet Mixing Process

2022

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A wet mixing process is proposed for filled rubber composites with a high silica loading to overcome the drawbacks of high energy consumption and workplace contamination of the conventional dry mixing process. Ball milling was adopted for preparing the silica dispersion because it has a simple structure, is easy to operate, and is a low-cost process that can be easily scaled up for industrial production. The response surface methodology was used to optimize the making of the silica dispersion. The optimum conditions for a well-dispersed silica suspension with the smallest silica particle size of 4.9 mm were an about 22% silica content and 62 h of ball milling. The effects of dry and wet mixing methods on the properties of silica-filled rubber composites were investigated in a broad range of silica levels from low to high loadings. The mixing method choice had little impact on the properties of rubber composites with low silica loadings. The silica-filled rubber demonstrated in this study, however, shows superior characteristics over the rubber composite prepared with conventional dry mixing, particularly with high silica loadings. When compared to silica-filled natural rubbers prepared by dry mixing (dry silica rubber, DSR), the wet mixing (for WSR) produced smaller silica aggregates with better dispersion. Due to the shorter heat history, the WSR exhibits superior curing characteristics such as a longer scorch time (2.2–3.3 min for WSR and 1.0–2.1 min for DSR) and curing time (4.1–4.5 min for WSR and 2.2–3.1 min for DSR). Additionally, the WSR has superior mechanical properties (hardness, modulus, tensile strength, and especially the elongation at break (420–680% for WSR and 360–620% DSR)) over the DSR. The rolling resistance of WSR is lower than that of DSR. However, the reversed trend on the wet skid resistance is observed.

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Interface Structure and Dynamics in Polymer‐Nanoparticle Hybrids: A Review on Molecular Mechanisms Underlying the Improved Interfaces

Cited by 23 publications

References 158 publications

Structural and Dynamical Properties of Liquids in Confinements: A Review of Molecular Dynamics Simulation Studies

Structural and Dynamical Properties of Liquids in Confinements: A Review of Molecular Dynamics Simulation Studies

Properties of Polysiloxane/Nanosilica Nanodielectrics for Wearable Electronic Devices

Preparation of Natural Rubber Composites with High Silica Contents Using a Wet Mixing Process

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