Multiscale constitutive modeling of polymer materials

Investigation of Vacancy Defects on the Young’s Modulus of Carbon Nanotube Reinforced Composites in Axial Direction via a Multiscale Modeling Approach

In this article, the influence of various vacancy defects on the Young’s modulus of carbon nanotube (CNT) - reinforcement polymer composite in the axial direction is investigated via a structural model in ANSYS software. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. Molecular structural mechanics (MSM)/finite ...

Multiscale Modeling of Polymer Materials Using a Statistics-Based Micromechanics Approach

A large number of possible polymer chain conformations exist for a given volume of an amorphous polymer. The prediction of elastic properties of a polymer must therefore consider more than a single combination of chain conformations. A multiscale modeling approach is proposed to predict the bulk elastic properties of polymer materials using a series of molecular models of individual polymer mic...

Multiscale Modeling of Covalently Grafted Nanoparticle/polymer Nanocomposites

Varying the Resolution of the Rouse Model on Temporal and Spatial Scales: Application to Multiscale Modeling of DNA Dynamics

A multi-resolution bead-spring model for polymer dynamics is developed as a generalization of the Rouse model. A polymer chain is described using beads of variable sizes connected by springs with variable spring constants. A numerical scheme which can use different timesteps to advance the positions of different beads is presented and analyzed. The position of a particular bead is only updated ...

Analysis of the Mean First Looping Time of a Rod-Polymer

We present a new approach to investigating the dynamics of loop formation in a very crude polymer model and estimate the mean first time for the two ends to meet. This time depends on the number of monomers N . We obtain analytical formulas when N = 3, 4 in dimension two and an asymptotic formula when N is large. Our analysis is confirmed by stochastic simulations.