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

作　　者：Jair Gaviria Jairo Quijano Pablo Ruiz Jair Gaviria;Jairo Quijano;Pablo Ruiz(Facultad de Ciencias, Universidad Nacional de Colombia, Medellín, Colombia;Facultad de Ciencias Exactas y Aplicadas, Instituto Tecnológico Metropolitano, Medellín, Colombia)

机构地区：[1]Facultad de Ciencias, Universidad Nacional de Colombia, Medellín, Colombia [2]Facultad de Ciencias Exactas y Aplicadas, Instituto Tecnológico Metropolitano, Medellín, Colombia

出　　处：《Journal of Materials Science and Chemical Engineering》2021年第8期1-9,共9页材料科学与化学工程（英文）

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

关 键 词：CEMENTS Glass Ionomer Polyacids SPACERS TERPOLYMERS 

分 类 号：O61[理学—无机化学]