Atomistic modeling and molecular dynamic simulation of polymer nanocomposites for thermal and mechanical property characterization: A review

Epoxy resins are formed when epoxy monomers react with crosslinkers that have active hydrogen sites on them such as amine and anhydrides. These cross-linked structures are highly unpredictable and depend on different parameters during curing. Epoxy material when reinforced with nanoparticles has got importance because of its extraordinary enhanced mechanical and thermal properties for structural application. Experimentally it is challenging to tailor these nanostructures and manufacture epoxy-based nanocomposites with desired properties. An experimental approach to preparing these is tedious and costly. The improvement of such materials requires huge experimentation and a better level of control of their properties can't be accomplished up till now. There is a need for numerical experimentation to guide these experimental procedures. With the headway of computational techniques, an alternative for these experiments had given an effective method to characterize these nanocomposites and study their reaction kinetics. Molecular dynamics (MD) simulation is one such technique that works on density function theory and Newton’s second law to characterize these materials with different permutations and combinations during their curing. This review is carried out for MD simulation studies done to date on different epoxies and epoxy-based nanocomposites for their thermal, mechanical, and thermo-mechanical characterization.