Computational Study of the Formation Reaction of Polyacid Precursors of Glass-Ionomer Materials

The formation of polyacids in a glass-ionomer cement was computationally modeled. polyacid modelled is an oligomer made up three molecules: acrylic acid, itaconic acid and additional molecule that acts as spacer group between the previous two. Acryloyl meta-acryloyl derivatives some amino acids related molecules such N-vinyl pyrrolidone caprolactam were used groups. Some these have been previously experimentally In this work behaviour 15 different investigated. To our knowledge, first computational attempt to model promising be incorporated into dental cements. results revealed best structural arrangement for investigated molecules.