Dynamics and Transport Properties of Polymer Blends in Dense Nanoparticle Packings

Anastasia Neuman, University of Pennsylvania

ACCESS Allocation Request CHM210018

Abstract: Infiltration of polymer into the interstices of close-packed nanoparticle packings leads to the formation of highly loaded nanocomposites with superb mechanical and transport properties. Confinement of polymers has been an active area of research for years, inducing changes in glass transition temperature, dynamics, and morphology of these materials. The impact of confinement on the properties of polymer blends, particularly within the pores of nanoparticle packings, is much less understood. We are currently preparing a manuscript on our previous work using a hybrid-particle field implementation of self-consistent field theory to investigate the miscibility of polymer blends under increasing confinement within the pores of dense nanoparticle packings. We found that two polymers that would undergo macroscopic phase separation become miscible when they are subjected to extreme nanoconfinement, and the strength of the repulsion required to induce phase separation increases significantly as confinement increases. We are requesting this XSEDE startup allocation to expand upon this finding by investigating the dynamics of highly-filled polymer nanocomposite systems in which phase separation is inhibited. We also aim to understand how confinement alters the gas transport properties of these composites, as polymer nanocomposites are highly sought out for barrier and transport applications. This work will involve molecular dynamics simulations of highly-filled composites implemented in LAMMPS. We plan to use this startup allocation to set up our system and generate benchmarking data which will be used to submit an XSEDE research allocation proposal in a future submission window.

Allocations:

2021 TACC Dell/Intel Knights Landing, Skylake System (Stampede2) 1,600.0 Node Hours
2021 TACC Long-term tape Archival Storage (Ranch) 1,000.0 GB
The estimated value of these awarded resources is $465.36. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
There are no other allocations for this project.

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