Study on the mechanism of PAMAM(DETA as the core) against silica scale.

Authors :: Wang L
Lv C
Liu Z
Zhang N
Zhou W
Wang J
Source :: Journal of molecular modeling [J Mol Model] 2021 Sep 29; Vol. 27 (10), pp. 304. Date of Electronic Publication: 2021 Sep 29.
Publication Year :: 2021
Abstract: Molecular simulation was performed to study the interaction between PAMAM(DETA as the core) with different generations and silicic acid molecules, and discussed the inhibition effect mechanism against silica scale through gyration radius and radial distribution function et al. The results showed that adsorption interactions between silicic acid molecules and the PAMAM with -NH <subscript>2</subscript> terminated groups molecule (G1.0 and G2.0) were stronger than those and the PAMAM with -COOH terminated groups molecule (G0.5 and G1.5). The adsorption interactions were primarily divided into electrostatic interactions, vdW interactions as well as H-bond interactions, where electrostatic interaction was dominant. Molecular simulation results were consistent with our experimental results.<br /> (© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)