Post by williamplayer on Jan 23, 2014 12:38:17 GMT
A Molecular Dynamics Study of Polymer/Graphene Nanocomposites
Summary:
Graphene based polymer nanocomposites are hybrid materials with a very broad range of technological applications. In this work, we study three hybrid polymer/graphene inter facial systems (polystyrene/graphene, poly(methyl methacrylate)/graphene and polyethylene/graphene) through detailed atomistic molecular dynamics (MD) simulations. Density profiles, structural characteristics and mobility aspects are being examined at the molecular level for all model systems. In addition,we compare the properties of the hybrid systems to the properties of the corresponding bulk ones, as well as to theoretical predictions.
Graphene is a very important material with a wide range of novel applications due to it’s exceptional physical properties. For this reason graphene can be thought as a promising candidate for the amplication of polymer nanocomposites properties,taking the position of carbon nanotubes. Graphene polymer nanocomposites are based on the incorporation of graphene in polymer matrices. The benefits which have been reported, for the hybrid system, are the improvement of the electrical, thermal, mechanical and gas barrier properties of graphene-polymer composites. Due to the above properties the study of graphene based polymer composite materials is a very intense research area. For example, many studies on the reinforcement of graphene–polymer nanocomposites have used either graphene oxide or a single atomic layer of exfoliated graphene.
The former induces stronger adhesion between graphene and polymer. Besides experiments, simulation methodologies can also be used for the study of polymer/graphene hybrid nanostructured systems, providing a detailed investigation of the hybrid system, and especially of the interface, at the molecular level. For example, Harmandaris et al. and Daoulaset al. , in a series of two papers, reported on modeling of hybrid polymer/graphite systems, through state-of-the-art atomistic Monte Carlo (MC) and Molecular Dynam-ics (MD) simulations. Furthermore, Awas-thi et al., studied the graphene-polyethylene interfacial mechanical behav-ior using MD simulations. More recently,Lv et al., performed a simulation studywhere the in sequence of the chemical functionalization of graphene on the inter facial bonding characteristics was presented.
Read Full Article: www.academia.edu/5066792/A_Molecular_Dynamics_Study_of_Polymer_Graphene_Nanocomposites
Summary:
Graphene based polymer nanocomposites are hybrid materials with a very broad range of technological applications. In this work, we study three hybrid polymer/graphene inter facial systems (polystyrene/graphene, poly(methyl methacrylate)/graphene and polyethylene/graphene) through detailed atomistic molecular dynamics (MD) simulations. Density profiles, structural characteristics and mobility aspects are being examined at the molecular level for all model systems. In addition,we compare the properties of the hybrid systems to the properties of the corresponding bulk ones, as well as to theoretical predictions.
Graphene is a very important material with a wide range of novel applications due to it’s exceptional physical properties. For this reason graphene can be thought as a promising candidate for the amplication of polymer nanocomposites properties,taking the position of carbon nanotubes. Graphene polymer nanocomposites are based on the incorporation of graphene in polymer matrices. The benefits which have been reported, for the hybrid system, are the improvement of the electrical, thermal, mechanical and gas barrier properties of graphene-polymer composites. Due to the above properties the study of graphene based polymer composite materials is a very intense research area. For example, many studies on the reinforcement of graphene–polymer nanocomposites have used either graphene oxide or a single atomic layer of exfoliated graphene.
The former induces stronger adhesion between graphene and polymer. Besides experiments, simulation methodologies can also be used for the study of polymer/graphene hybrid nanostructured systems, providing a detailed investigation of the hybrid system, and especially of the interface, at the molecular level. For example, Harmandaris et al. and Daoulaset al. , in a series of two papers, reported on modeling of hybrid polymer/graphite systems, through state-of-the-art atomistic Monte Carlo (MC) and Molecular Dynam-ics (MD) simulations. Furthermore, Awas-thi et al., studied the graphene-polyethylene interfacial mechanical behav-ior using MD simulations. More recently,Lv et al., performed a simulation studywhere the in sequence of the chemical functionalization of graphene on the inter facial bonding characteristics was presented.
Read Full Article: www.academia.edu/5066792/A_Molecular_Dynamics_Study_of_Polymer_Graphene_Nanocomposites