Dissipative Particle Dynamics (DPD) Simulation to understand the Nanoparticle Dispersion and Aggregation behavior in Polymer Nanocomposites

Title

Dissipative Particle Dynamics (DPD) Simulation to understand the Nanoparticle Dispersion and Aggregation behavior in Polymer Nanocomposites

Authors

Presenter(s)

Ashish Gogia

Files

Description

Polymeric systems such as natural rubber used in car and truck tires require the addition of suitable additives for the enhancement of numerous properties, including reinforcement and durability. The behavior of such fillers, (carbon black, silica, and metal oxides and some combination thereof), and their influence on nanocomposite effectiveness, depends on the filler structure, the interaction between filler-polymer matrix as well as the processing history. To understand this problem, we perform Dissipative Particle Dynamics (DPD) simulation of these blends, varying polymer-polymer, filler-filler, and polymer-filler interaction energy. We will discuss the effects of interaction strength, the scaling of polymer chains, and methods to quantify the filler percolation threshold and mesh size as a function of filler concentration. The simulation results are also validated against small angle x-ray scattering data. Additionally, the effect of such agglomerates on the structural and dynamical properties of the nanocomposites, measured via the radial distribution, mean square displacement, and autocorrelation function are also explored.

Publication Date

4-22-2021

Project Designation

Graduate Research

Primary Advisor

Vikram Krishna Kuppa

Primary Advisor's Department

Chemical and Materials Engineering

Keywords

Stander Symposium Posters, School of Engineering

United Nations Sustainable Development Goals

Industry, Innovation, and Infrastructure

Dissipative Particle Dynamics (DPD) Simulation to understand the Nanoparticle Dispersion and Aggregation behavior in Polymer Nanocomposites

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