Epoxy resin thermo-mechanics and failure modes: Effects of cure and cross-linker length

SC Chowdhury, RM Elder, TW Sirk… - Composites Part B …, 2020 - Elsevier
The effects of molecular weight (MW) of cross-linker and degree of cure on the structure and
thermo-mechanical properties of the Bisphenol A diglycidyl ether epoxy resin have been …

Numerical simulation and experimental verification of heat build-up for rubber compounds

F Li, J Liu, H Yang, Y Lu, L Zhang - Polymer, 2016 - Elsevier
Based on nonlinear viscoelastic theory and coupled thermo-mechanical approach, heat
build-up analysis of a rubber specimen under cyclic loading was performed through finite …

Time-Scale Bridging in Atomistic Simulations of Epoxy Polymer Mechanics Using Nonaffine Deformation Theory

V Vaibhav, TW Sirk, A Zaccone - Macromolecules, 2024 - ACS Publications
Developing a deep understanding of macroscopic mechanical properties of amorphous
systems, which lack structural periodicity, has posed a key challenge, not only at the level of …

Mechanics and nanovoid nucleation dynamics: effects of polar functionality in glassy polymer networks

RM Elder, TR Long, ED Bain, JL Lenhart, TW Sirk - Soft Matter, 2018 - pubs.rsc.org
We use molecular simulations and experiments to rationalize the properties of a class of
networks based on dicyclopentadiene (DCPD), a polymer with excellent fracture toughness …

Predicting the Effect of Hardener Composition on the Mechanical and Fracture Properties of Epoxy Resins Using Molecular Modeling

S Pal, K Dansuk, A Giuntoli, TW Sirk, S Keten - Macromolecules, 2023 - ACS Publications
Improving the toughness of brittle epoxy while keeping its high strength-to-weight ratio is
challenging, as these two properties work against each other. Fracture processes are …

Integration of Atomistic Simulation with Experiment Using Time− Temperature Superposition for a Cross‐Linked Epoxy Network

KS Khare, FR Phelan Jr - Macromolecular Theory and …, 2020 - Wiley Online Library
For glass‐forming polymers, direct quantitative comparison of atomistically detailed
molecular dynamics simulations with thermomechanical experiments is hindered by the vast …

Influence of nano-scale morphology on impact toughness of epoxy blends

KA Masser, ED Bain, FL Beyer, AM Savage, HY Jian… - Polymer, 2016 - Elsevier
The microstructure and ballistic impact toughness was investigated for a series of
dynamically heterogeneous epoxy blends composed of diglycidyl ether of bisphenol A …

Predicting plasticity of amorphous solids from instantaneous normal modes

I Kriuchevskyi, TW Sirk, A Zaccone - Physical Review E, 2022 - APS
We present a mathematical description of amorphous solid deformation and plasticity by
extending the concept of instantaneous normal modes (INMs) to deformed systems, which …

Identifying nonaffine softening modes in glassy polymer networks: A pathway to chemical design

RM Elder, A Zaccone, TW Sirk - ACS Macro Letters, 2019 - ACS Publications
Using molecular simulations and theory, we develop an explicit mapping of the contribution
of molecular relaxation modes in glassy thermosets to the shear modulus, where the …

Adhesion of organic molecules on silica surfaces: a density functional theory study

ME McKenzie, S Goyal, SH Lee, HH Park… - The Journal of …, 2017 - ACS Publications
Understanding the interface between organic and inorganic materials presents many
challenges due to the complex chemistries involved. Modeling and experimental work have …