title: Quantum chemical simulation of the silica-anaesthetic, silica-polymer, and polymer-anaesthetic interactions.
abstract: Using semiempirical PM3 method, a comparative quantum chemical estimation has been carried out of the energy of articaine adsorption on the surfaces of the following composite materials: silica-anaesthetic, polymer-anaesthetic, and silica-polymer-anaesthetic. It has been found that adsorption on silica surface takes place due to electrostatic and nonspecific interactions. The data of quantum chemical calculations of the structures of composite materials may be useful in the creation of different forms of medicine preparations with adjustment characteristics.
authors.affiliation: Department of Amorphous and Structurally Ordered Oxides, Chuiko Institute of Surface Chemistry, National Academy of Sciences of Ukraine, 17, General Naumov str., Kyiv, 03164 Ukraine.
authors.forename: Victoriya
authors.initials: V
authors.lastname: Payentko
authors.affiliation: Department of Amorphous and Structurally Ordered Oxides, Chuiko Institute of Surface Chemistry, National Academy of Sciences of Ukraine, 17, General Naumov str., Kyiv, 03164 Ukraine.
authors.forename: Tetyana
authors.initials: T
authors.lastname: Kulyk
authors.affiliation: Department of Physico-chemistry of Nanoporous and Nanosized Carbon Materials, Chuiko Institute of Surface Chemistry, National Academy of Sciences of Ukraine, 17, General Naumov str., Kyiv, 03164 Ukraine.
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Kuts
keywords: 31.15.bu; 71.10.-w; 73.20.At; 73.43.Cd