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
Thermal Diffusivity and Viscosity of Suspensions of Disk-Shaped Nanoparticles
TL;DR: In this article, a transient heat conduction experiment with an aqueous suspension of nanoparticle disks of Laponite JS, a sol forming grade, using laser light interferometry was conducted.
Journal ArticleDOI
Mechanical and thermal tests of a bentonite clay for use as a liner for solar ponds
Rafael Almanza,M. Claudia Lozano +1 more
TL;DR: In this article, the use of clays as an alternative for liners in solar ponds was discussed, and it was shown that the thermal conductivity and the permeability of this clay are better than those of a kaolinite clay.
Highly filled polymer nanocomposite films derived from novel nanostructured latexes
TL;DR: In this article, the potential of latex-based technologies for the preparation of polymer/clay nanocomposites has been assessed, and the effect of the clay content on mechanical properties was investigated.
Journal ArticleDOI
Physicochemical and biological characterization of nanocomposites made of segmented polyurethanes and Cloisite 30B.
JI Moo-Espinosa,R. Solis-Correa,R.F. Vargas-Coronado,José M. Cervantes-Uc,Juan V. Cauich-Rodríguez,P Quintana Owen,MA Aguilar-Santamaría,Mar Fernández Gutiérrez,J San Román del Barrio +8 more
TL;DR: It was found that in situ polymerization rendered exfoliated nanocomposites with higher glass transition temperature, tensile modulus and thermal stability compared to nanocomPOSites obtained by solution mixing.