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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Chen C,Bai N,Zhang Y,Jiao L,Xia M,Chen Gdoi
10.1007/s00894-017-3208-0subject
Has Abstractpub_date
2017-01-01 00:00:00pages
32issue
1eissn
1610-2940issn
0948-5023pii
10.1007/s00894-017-3208-0journal_volume
23pub_type
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