Molecular Dynamics

MD Simulation of photo-induced polymerization

Molecular dynamics (MD) simulation of photo-induced crosslinking offers a detailed understanding of the molecular mechanisms involved in the light-activated curing of resin systems. Photo-initiators absorb UV or visible light to generate free radicals or cations that initiate the crosslinking reaction between monomers and curing agents. Reactive force fields enable bond formation and breaking, allowing the simulation to capture the dynamic evolution of the crosslinked network. MD simulations help analyze how factors like initiator type, light intensity, and temperature influence the degree of cure, network structure, and formation of defects such as voids or incomplete crosslinks. This computational approach is particularly useful in optimizing formulations for high-performance applications, including coatings, structural adhesives, and the advanced manufacturing of composites.