Book ChapterDOI
Multiscale Molecular Modeling of Clay–Polymer Nanocomposites
Erik Laurini,Paola Posocco,Maurizio Fermeglia,Sabrina Pricl +3 more
- pp 83-112
TLDR
In this paper, a multiscale molecular simulation protocol for predicting morphologies and properties of nanostructured polymer systems is presented, and applied to three examples of industrial relevance.Abstract:
A current challenge of physical, chemical, and engineering sciences is to develop computational tools for predicting the structure and properties of complex materials from the knowledge of a few input parameters. Accordingly, in this chapter, we present a multiscale molecular simulation protocol for predicting morphologies and properties of nanostructured polymer systems, and we apply it to three examples of industrial relevance. In this chapter, we will discuss a new strategy of study of many polymer–clay nanocomposites using multiscale molecular modeling (atomistic, mesoscale, and finite element calculations) for the prediction of morphological, thermophysical, mechanical, and transport properties, as well as for the development of theories and models for polymer nanocomposites.read more
Citations
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Multiscale modeling for polymer systems of industrial interest
Maurizio Fermeglia,Sabrina Pricl +1 more
TL;DR: In this article, a hierarchical procedure for bridging the gap between atomistic and macroscopic modeling passing through mesoscopic simulations is presented, and examples of applications of multiscale procedures to polymer-organoclay nanocomposites are discussed.
Computer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of the binding energy
Emo Chiellini,A. Coslanich,Maurizio Fermeglia,Marco Ferrone,S Meriani,Stanislav Miertus,Sabrina Pricl,Radovan Toth +7 more
TL;DR: In this paper, molecular simulation techniques are used to explore and characterize the atomic scale structure, and to predict binding energies and basal spacing of polymer/clay nanocomposites based on polypropylene (PP) and maleated polypropylon (PPMA), montmorillonite (MMT), and different alkylammonium ions (quats) as surfactants.
Journal Article
Exploring preferential association of laponite and cloisite with soft and hard segments in TPU-clay nanocomposite prepared by solution mixing technique Part B Polymer physics
TL;DR: In this article, two varieties of clay (Cloisite and Laponite RD) have been used to prepare TPU-based nanocomposites, and a detailed investigation of the thermal, morphological, and rheological behavior reflects the affinity of Cloisite towards the soft segment.
Journal ArticleDOI
Photo-oxidative degradation of organo-functionalized vermiculite clay-reinforced polyimide composites
TL;DR: In this article, the accelerated photo-oxidation under UV light of polyimide (PI) films filled with functionalized vermiculite (VMT) clay (i.e., 1 − 7 wt %) were examined from 0 to 600h.
Journal ArticleDOI
Effects of Graphite and Plasticizers on the Structure of Highly Entangled Polyisoprene Melts
TL;DR: In this paper, the structural properties of high molecular weight polyisoprene (PI) in contact with graphite were analyzed using a simple and efficient way to optimize a chemically specific bead-and-spring model for polymer/surface systems.
References
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Journal ArticleDOI
Ewald Summation for Molecular Simulations
TL;DR: These simulations show that optimized Ewald summation can provide increased accuracy at similar computational cost compared to that of pair-based methods.
Computer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of the binding energy
Emo Chiellini,A. Coslanich,Maurizio Fermeglia,Marco Ferrone,S Meriani,Stanislav Miertus,Sabrina Pricl,Radovan Toth +7 more
TL;DR: In this paper, molecular simulation techniques are used to explore and characterize the atomic scale structure, and to predict binding energies and basal spacing of polymer/clay nanocomposites based on polypropylene (PP) and maleated polypropylon (PPMA), montmorillonite (MMT), and different alkylammonium ions (quats) as surfactants.
Journal ArticleDOI
The interlayer swelling and molecular packing in organoclays
TL;DR: Recent experimental and molecular simulation studies on a variety of organoclays that show a linear relationship between the increase of d-spacing and the mass ratio between organic and clay and show a denser molecular packing in organoclay containing surfactants with hydroxyl-ethyl units are presented.
Journal ArticleDOI
Multiscale molecular modeling in nanostructured material design and process system engineering
Maurizio Fermeglia,Sabrina Pricl +1 more
TL;DR: A hierarchical procedure for bridging the gap between atomistic and macroscopic modeling passing through mesoscopic simulations will be presented and discussed, and the concept of multiscale (or many scale) modeling will be outlined, and examples of applications of single scale and multiscales procedures for nanostructured systems of industrial interest will been presented.
Journal ArticleDOI
Morphology and properties of thermoplastic polyurethane composites incorporating hydrophobic layered silicates
TL;DR: In this paper, the authors compared the properties of solvent-and melt-compounded 15A elastomer composites with a 3 wt % loading of 15A and found that the solvent-cast composite had better dispersion and a smaller silicate stack size as a result of the higher shear forces associated with twin-screw extrusion.