Ananyo Bandyopadhyay

TL;DR: In this article, the physical changes in the molecular structure of epoxies are described, and the influence of these changes on the bulk-level response is detailed, including the effects of physical aging on quasistatic mechanical properties, viscoelasticity, fracture toughness, thermal expansion coefficient, volume relaxation, enthalpy relaxation, endothermic peak temperature, fictive temperature, and moisture/solvent absorption capability.

TL;DR: In this article, molecular dynamics and molecular mechanics simulations are used to establish well-equilibrated, validated molecular models of the EPON 862-DETDA epoxy system with a range of crosslink densities using a united atom force field.

TL;DR: In this paper, the effect of crosslink density on the conditions of the interface region in graphite/epoxy composites was investigated and it was determined that a surface region exists in the epoxy in which the mass density is different than that of the bulk mass density.

TL;DR: In this article, the influence of the crosslink distribution on the thermo-mechanical properties of epoxies has been determined using a molecular model, which is used to establish well-equilibrated molecular models of an EPON 862-DETDA epoxy system with a range of crosslink densities and distributions.

TL;DR: It is determined that the maximum simulation time step that can be used in MD simulations with the ReaxFF is dependent on the simulated temperature and selected parameter set, as are the predicted reaction rates.