Influence of nanoparticle size, loading, and shape on the mechanical properties of polymer nanocomposites.

  title={Influence of nanoparticle size, loading, and shape on the mechanical properties of polymer nanocomposites.},
  author={Aki Kutvonen and Giulia Rossi and Sakari R. Puisto and Niko K. J. Rostedt and Tapio Ala‐Nissila},
  journal={The Journal of chemical physics},
  volume={137 21},
We study the influence of spherical, triangular, and rod-like nanoparticles on the mechanical properties of a polymer nanocomposite (PNC), via coarse-grained molecular dynamics simulations. We focus on how the nanoparticle size, loading, mass, and shape influence the PNC's elastic modulus, stress at failure and resistance against cavity formation and growth, under external stress. We find that in the regime of strong polymer-nanoparticle interactions, the formation of a polymer network via… 

Figures and Tables from this paper

Distinct mechanical properties of nanoparticle-tethering polymers

Mechanical properties of nanoparticle-tethering polymer systems were investigated by molecular dynamics simulations. The stress–strain behavior of nanoparticle-tethering polymers as a function of

Uniaxial deformation of nanorod filled polymer nanocomposites: a coarse-grained molecular dynamics simulation.

A coarse-grained molecular dynamics simulation was used to investigate the stress-strain behavior of nanorod-filled polymer composites, and it is found that nanorods with longer length and smaller diameter, and the chemical functionalization of nanors can help realize the efficient interfacial stress transfer.

Entanglements in polymer nanocomposites containing spherical nanoparticles.

These studies demonstrate that the interaction between polymers and nanoparticles does not affect the total entanglement length because in nanocomposites with small nanoparticles, the polymer-nanoparticles topological constraints dominate.

Systematic comparison of model polymer nanocomposite mechanics

This work focuses on establishing elementary structure, property and function relationship of polymer nanocomposites by taking a coarse-grained molecular modeling approach and varying polymer nanoparticle connectivity, surface geometry and volume fraction to systematically study rheological/mechanical properties.

Ionic Polymer Nanocomposites Subjected to Uniaxial Extension: A Nonequilibrium Molecular Dynamics Study

It is revealed that the excellent toughness of the IPNCs originates from the electrostatic interaction between polymers and nanoparticles, and that it is not due to the mobility of the nanoparticles or the presence of polymer–polymer entanglements.

Effect of crosslinker length on the elastic and compression modulus of poly(acrylamide) nanocomposite hydrogels

Polymer hydrogelshave shown to exhibit improved properties upon the addition of nanoparticles; however, the mechanical underpinnings behind these enhancements have not been fully elucidated.

Nanoparticles Filled Polymer Nanocomposites: A Technological Review

Abstract Incorporation of nanoparticles in polymeric matrices to develop polymer nanocomposite with an idea to maximize the “nano-effect” derived out of the nanoparticles and to minimize the

Molecular dynamics simulation of the rupture mechanism in nanorod filled polymer nanocomposites.

An optimal volume fraction of nanorods exists for the stress-strain behavior, which can be rationalized by the formation of the strongest polymer-nanorod network, leading to the slowest mobility of nan orods.



The Effect of Nanoparticle Shape on Polymer-Nanocomposite Rheology and Tensile Strength

Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocom- posites in mind, we investigate how

Dynamics and Deformation Response of Rod-Containing Nanocomposites

Theoretical and computational studies of polymer nanocomposites have largely focused on spherical inclusions in a polymer matrix. In order to address the influence of particle shape on nanocomposite

Correlations between mechanical, structural, and dynamical properties of polymer nanocomposites.

It is found that small fillers, of the size of the polymer monomers, are the most effective at reinforcing the matrix by surrounding the polymer chains and maximizing the number of strong polymer-filler interactions.

Influence of Nanorod Inclusions on Structure and Primitive Path Network of Polymer Nanocomposites at Equilibrium and Under Deformation

Addition of nanoparticles to polymer melts can significantly alter the mechanical properties of the resulting composite systems. Here we address the influence of nanorods on nanocomposite behavior

Nanoparticle dispersion and aggregation in polymer nanocomposites: insights from molecular dynamics simulation.

It is found that the coarsening or aggregation process of the NPs is sensitive to the temperature, and the aggregation extent reaches the minimum in the case of moderate polymer-filler interaction, because in this case a good dispersion is obtained.

Network formation in polymer nanocomposites under shear

We use Molecular Dynamics simulations to determine the role that networks formed by fillers and polymers play in the rheology of polymer nanocomposites. We model the nano-filler particles as

Calculation of local mechanical properties of filled polymers.

It is found that dispersed, attractive nanoparticles alter the nonaffine displacement fields that arise in the polymer glass upon deformation, thereby rendering the nanocomposite glass less fragile.

Dynamics of a Glassy Polymer Nanocomposite during Active Deformation

We have examined the response of a polymer and a polymer nanocomposite glass to creep and constant strain rate deformations using Monte Carlo and molecular dynamics simulations. We find that

Novel percolation phenomena and mechanism of strengthening elastomers by nanofillers.

This work focuses on studying the variation of the tensile strength of nanofilled elastomers by gradually increasing the filler content, within a low loading range, and suggests that rubber strengthening through nanoparticles is attributed to the formation of stretched straight polymer chains between neighbor particles, induced by the slippage of adsorbed polymer chains on the filler surface during tension.