title: A theoretical study of the inhibition effect of PAMAM molecule on silica scale.
abstract: In this work, the molecular modeling method was performed to study adsorption interaction between PAMAM molecules of different generations and silicic acid molecules, and the inhibition effect on silica scale were discussed. The results show that adsorption energies of PAMAM molecule of generation 1.0 with amine-terminated groups are stronger than those of generation 1.5 with terminated carboxyl group. The composition of adsorption interactions are the dominating electrostatic interactions and van de Waals interactions as well as H-bond interactions. It is qualitatively discussed that the inhibition effect of generation 1.0 on silica scale is stronger than that of generation 1.5 in the neutral solution.
authors.affiliation: School of Metallurgy and Materials Engineering, Jiangsu University of Science & Technology, zhangjiagang, 215600, China. just_chenchunyu@163.com.
authors.forename: Chunyu
authors.initials: C
authors.lastname: Chen
authors.affiliation: School of Metallurgy and Materials Engineering, Jiangsu University of Science & Technology, zhangjiagang, 215600, China.
authors.forename: Ni
authors.initials: N
authors.lastname: Bai
authors.affiliation: School of Metallurgy and Materials Engineering, Jiangsu University of Science & Technology, zhangjiagang, 215600, China.
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: School of Metallurgy and Materials Engineering, Jiangsu University of Science & Technology, zhangjiagang, 215600, China.
authors.forename: Lina
authors.initials: L
authors.lastname: Jiao
authors.affiliation: Chemistry Department, Nanjing University of Science &Technology, Nanjing, 210094, China.
authors.forename: Mingzhu
authors.initials: M
authors.lastname: Xia
authors.affiliation: Chemistry Department, Nanjing University of Science &Technology, Nanjing, 210094, China.
authors.forename: Gang
authors.initials: G
authors.lastname: Chen
keywords: Adsorption interaction; Molecular dynamics simulations; PAMAM; Silica scale; pH