Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites.

ABSTRACT: We recently showed, using chemically specific modeling and simulation, how the process of intercalation of polymers within clay sheets occurs, transforming the large-scale materials properties by a specific set of spatial and temporal processes that can lead to exfoliation. Here, we use the same hierarchal multiscale modeling scheme to understand the processes that occur during the shear-induced processing of clay-polymer nanocomposites. For both hydrophobic polymers (polyethylene) and hydrophilic polymers (poly(ethylene glycol)), we used free-energy methods to identify the lowest-free-energy separation of the clay sheets; the polymer molecules spontaneously intercalate into the clay interlayer from the surrounding polymer melt. We apply shear forces to investigate exfoliation and find that while exfoliation is promoted by shearing, it is the surfactant molecules that play the dominant role in resisting it.

SUBMITTER: Suter JL

PROVIDER: S-EPMC6644647 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites.

Suter James L JL Coveney Peter V PV

ACS omega 20180615 6

We recently showed, using chemically specific modeling and simulation, how the process of intercalation of polymers within clay sheets occurs, transforming the large-scale materials properties by a specific set of spatial and temporal processes that can lead to exfoliation. Here, we use the same hierarchal multiscale modeling scheme to understand the processes that occur during the shear-induced processing of clay-polymer nanocomposites. For both hydrophobic polymers (polyethylene) and hydrophil ...[more]

PMID: 31458824

Similar Datasets

Chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties.

Project description:A quantitative description is presented of the dynamical process of polymer intercalation into clay tactoids and the ensuing aggregation of polymer-entangled tactoids into larger structures, obtaining various characteristics of these nanocomposites, including clay-layer spacings, out-of-plane clay-sheet bending energies, X-ray diffractograms, and materials properties. This model of clay-polymer interactions is based on a three-level approach, which uses quantum mechanical and atomistic descriptions to derive a coarse-grained yet chemically specific representation that can resolve processes on hitherto inaccessible length and time scales. The approach is applied to study collections of clay mineral tactoids interacting with two synthetic polymers, poly(ethylene glycol) and poly(vinyl alcohol). The controlled behavior of layered materials in a polymer matrix is centrally important for many engineering and manufacturing applications. This approach opens up a route to computing the properties of complex soft materials based on knowledge of their chemical composition, molecular structure, and processing conditions.

| S-EPMC4368376 | biostudies-literature

Stimuli-Responsive Polymer-Clay Nanocomposites under Electric Fields.

Project description:This short Feature Article reviews electric stimuli-responsive polymer/clay nanocomposites with respect to their fabrication, physical characteristics and electrorheological (ER) behaviors under applied electric fields when dispersed in oil. Their structural characteristics, morphological features and thermal degradation behavior were examined by X-ray diffraction pattern, scanning electron microscopy and transmission electron microscopy, and thermogravimetric analysis, respectively. Particular focus is given to the electro-responsive ER characteristics of the polymer/clay nanocomposites in terms of the yield stress and viscoelastic properties along with their applications.

| S-EPMC5456539 | biostudies-other

Clay-Polymer Nanocomposites Prepared by Reactive Melt Extrusion for Sustained Drug Release.

Project description:Abstract: Clay-polymer nanocomposites have exhibited a great potential as carriers for controlled release drug delivery. This study aims to prepare exfoliated montmorillonite-Eudragit RS nanocomposites using reactive melt extrusion and investigate the influence of claying loading, clay types (sodium montmorillonite (Cloisite Na) vs. organomodified montmorillonite (Cloisite 20)) on clay-polymer interactions and drug release properties. The clays were used as the filler material at various levels in Eudragit RS and theophylline was used as the active pharmaceutical ingredient. The resulting structure of the nanocomposites was characterized using TEM (transmission electron microscopy) and XRPD (X-ray powder diffraction). The hygroscopicity of the nanocomposites was investigated using DVS (dynamic vapor sorption). The effect of the interfacial interaction between the polymer and clay sheet, the clay loading as well as the clay type on the drug release behavior were further studied by dissolution testing. TEM and XRPD data show that when the clay content is increased from 5% to 15% by weight, the nanocomposite's structure switches from a fully exfoliated state to intercalated structures or partial exfoliation with stacked clay layers. FT-IR (fourier transform infrared spectroscopy) and ssNMR (solid-state NMR) results suggest that Cloisite Na and Cloisite 20 layers exhibit different interaction strengths with polymer networks by creating compacted complex structures. The addition of nanoclay in the formulation could robustly adjust drug release profiles, and the clay concentration and type are important factors that affect the crossing-linking density of the nanocomposites by adjusting the drug release properties. This study indicates that the clay-Eudragit RS nanocomposites provide an improved oral controlled drug delivery system that minimizes the drug dosing frequency, potentially leading to improved patient compliance.

| S-EPMC7022276 | biostudies-literature

Fabrication of Water-Resistant Nacre-like Polymer/Clay Nanocomposites via in Situ Polymerization.

Project description:Fabrication and characterization of water-resistant nacre-like polymer/clay nanocomposites, in which clay platelets and hydrophobic polymer chains are alternately stacked in parallel, are reported. Hydrophilic clay was converted by an ion-exchange reaction with a methacrylate monomer having a long alkyl chain and a quaternary ammonium salt group at the end. The subsequent in situ polymerization bound the neighboring clay surfaces, leading to the preferential orientation of the clay platelets owing to their high aspect ratio. The composites maintained excellent mechanical properties even after being immersed in water for more than a day. Strong shape stability was observed in water as well as in various organic solvents.

| S-EPMC6645041 | biostudies-literature

Polymer Nanocomposites-A Comparison between Carbon Nanotubes, Graphene, and Clay as Nanofillers.

Project description:Nanofilled polymeric matrices have demonstrated remarkable mechanical, electrical, and thermal properties. In this article we review the processing of carbon nanotube, graphene, and clay montmorillonite platelet as potential nanofillers to form nanocomposites. The various functionalization techniques of modifying the nanofillers to enable interaction with polymers are summarized. The importance of filler dispersion in the polymeric matrix is highlighted. Finally, the challenges and future outlook for nanofilled polymeric composites are presented.

| S-EPMC5502926 | biostudies-other

Modeling Percolation in Polymer Nanocomposites by Stochastic Microstructuring.

Project description:A methodology was developed for the prediction of the electrical properties of carbon nanotube-polymer nanocomposites via Monte Carlo computational simulations. A two-dimensional microstructure that takes into account waviness, fiber length and diameter distributions is used as a representative volume element. Fiber interactions in the microstructure are identified and then modeled as an equivalent electrical circuit, assuming one-third metallic and two-thirds semiconductor nanotubes. Tunneling paths in the microstructure are also modeled as electrical resistors, and crossing fibers are accounted for by assuming a contact resistance associated with them. The equivalent resistor network is then converted into a set of linear equations using nodal voltage analysis, which is then solved by means of the Gauss-Jordan elimination method. Nodal voltages are obtained for the microstructure, from which the percolation probability, equivalent resistance and conductivity are calculated. Percolation probability curves and electrical conductivity values are compared to those found in the literature.

| S-EPMC5455403 | biostudies-other

Structural Characterization of Polymer-Clay Nanocomposites Prepared by Co-Precipitation Using EPR Techniques.

Project description:Polymer-clay nanocomposites (PCNCs) containing either a rubber or an acrylate polymer were prepared by drying or co-precipitating polymer latex and nanolayered clay (synthetic and natural) suspensions. The interface between the polymer and the clay nanoparticles was studied by electron paramagnetic resonance (EPR) techniques by selectively addressing spin probes either to the surfactant layer (labeled stearic acid) or the clay surface (labeled catamine). Continuous-wave (CW) EPR studies of the surfactant dynamics allow to define a transition temperature T* which was tentatively assigned to the order-disorder transition of the surfactant layer. CW EPR studies of PCNC showed that completely exfoliated nanoparticles coexist with agglomerates. HYSCORE spectroscopy in PCNCs showed couplings within the probe -assigned with DFT computations- and couplings with nuclei of the environment, ¹H and 23Na for the surfactant layer probe, and 29Si, ⁷Li, 19F and 23Na for the clay surface probe. Analysis of these couplings indicates that the integrity of the surfactant layer is conserved and that there are sizeable ionic regions containing sodium ions directly beyond the surfactant layer. Simulations of the very weak couplings demonstrated that the HYSCORE spectra are sensitive to the composition of the clay and whether or not clay platelets stack.

| S-EPMC5453077 | biostudies-other

Characterization of a clinical polymer-drug conjugate using multiscale modeling.

Project description:The molecular conformation of certain therapeutic agents has been shown to affect the ability to gain access to target cells, suggesting potential value in defining conformation of candidate molecules. This study explores how the shape and size of poly-?-glutamyl-glutamate paclitaxel (PGG-PTX), an amphiphilic polymer-drug with potential chemotherapeutic applications, can be systematically controlled by varying hydrophobic and hydrophilic entities. Eighteen different formulations of PGG-PTX varying in three PTX loading fractions (f(PTX)) of 0.18, 0.24, and 0.37 and six spatial arrangements of PTX ('clusters', 'ends', 'even', 'middle', 'random', and 'side') were explored. Molecular dynamics (MD) simulations of all-atom (AA) models of PGG-PTX were run until a statistical equilibrium was reached at 100 ns and then continued as coarse-grained (CG) models until a statistical equilibrium was reached at an effective time of 800 ns. Circular dichroism spectroscopy was used to suggest initial modeling configurations. Results show that a PGG-PTX molecule has a strong tendency to form coil shapes, regardless of the PTX loading fraction and spatial PTX arrangement, although globular shapes exist at f(PTX) = 0.24. Also, less uniform PTX arrangements such as 'ends', 'middle', and 'side' produce coil geometries with more curvature. The prominence of coil shapes over globules suggests that PGG-PTX may confer a long circulation half-life and high propensity for accumulation to tumor endothelia. This multiscale modeling approach may be advantageous for the design of cancer therapeutic delivery systems. © 2010 Wiley Periodicals, Inc. Biopolymers 93: 936-951, 2010.

| S-EPMC3099131 | biostudies-literature

Millstone Exfoliation: a True Shear Exfoliation for Large-Size Few-Layer Graphene Oxide.

Project description:A millstone (MS) was introduced in the production of large-size few-layer-graphene oxide (FLGO) via true shear exfoliation in order to minimize fragmentation. The MS was constructed with two glass plates, where the top plate was designed to rotate against the stationary bottom plate, thereby generating true shear force. Mildly oxidized graphite (MOG) was used for MS exfoliation in order to obtain both good property and high yield. The rpm of rotation (10, 20, 30, 40, and 50), solution concentration (0.5, 1, and 2 mg/ml), and number of exfoliation (1, 2, and 3) were optimized by measuring the UV-vis absorption, and the effect of oxidation time (30, 60, and 90 min) was studied under the given optimum conditions. Next, the FLGO was isolated by centrifugation and characterized by TEM and AFM. The FLGO obtained was as large as ~?10 ?m in size, which was slightly smaller than the pristine graphite, suggesting a possibility of slight fragmentation. But it was still much larger than the FLGO obtained via sonication (<?1 ?m), demonstrating successful MS exfoliation.

| S-EPMC6010364 | biostudies-literature

Insights from modeling into structure, entanglements, and dynamics in attractive polymer nanocomposites.

Project description:Conformations, entanglements and dynamics in attractive polymer nanocomposites are investigated in this work by means of coarse-grained molecular dynamics simulation, for both weak and strong confinements, in the presence of nanoparticles (NPs) at NP volume fractions φ up to 60%. We show that the behavior of the apparent tube diameter dapp in such nanocomposites can be greatly different from nanocomposites with nonattractive interactions. We find that this effect originates, based on a mean field argument, from the geometric confinement length dgeo at strong confinement (large φ) and not from the bound polymer layer on NPs (interparticle distance ID <2Rg) as proposed recently based on experimental measurements. Close to the NP surface, the entangled polymer mobility is reduced in attractive nanocomposites but still faster than the NP mobility for volume fractions beyond 20%. Furthermore, entangled polymer dynamics is hindered dramatically by the strong confinement created by NPs. For the first time using simulations, we show that the entangled polymer conformation, characterized by the polymer radius of gyration Rg and form factor, remains basically unperturbed by the presence of NPs up to the highest volume fractions studied, in agreement with various experiments on attractive nanocomposites. As a side-result we demonstrate that the loose concept of ID can be made a microscopically well defined quantity using the mean pore size of the NP arrangement.

| S-EPMC8262555 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data