Literature DB >> 28091890

A theoretical study of the inhibition effect of PAMAM molecule on silica scale.

Chunyu Chen1, Ni Bai2, Yan Zhang2, Lina Jiao2, Mingzhu Xia3, Gang Chen3.   

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.

Entities:  

Keywords:  Adsorption interaction; Molecular dynamics simulations; PAMAM; Silica scale; pH

Year:  2017        PMID： 28091890     DOI： 10.1007/s00894-017-3208-0

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  9 in total

1.  Oligomerization and cyclization processes in the nucleation of microporous silicas.

Authors:  Miguel J Mora-Fonz; C Richard A Catlow; Dewi W Lewis
Journal:  Angew Chem Int Ed Engl       Date:  2005-05-13       Impact factor: 15.336

2.  A study of the solvent effect on the morphology of RDX crystal by molecular modeling method.

Authors:  Gang Chen; Mingzhu Xia; Wu Lei; Fengyun Wang; Xuedong Gong
Journal:  J Mol Model       Date:  2013-11-06       Impact factor: 1.810

3.  Poly(amidoamine) (PAMAM) dendrimers: from biomimicry to drug delivery and biomedical applications.

Authors:  R Esfand; D A. Tomalia
Journal:  Drug Discov Today       Date:  2001-04-01       Impact factor: 7.851

4.  Prediction of crystal morphology of cyclotrimethylene trinitramine in the solvent medium by computer simulation: a case of cyclohexanone solvent.

Authors:  Gang Chen; Mingzhu Xia; Wu Lei; Fengyun Wang; Xuedong Gong
Journal:  J Phys Chem A       Date:  2014-12-01       Impact factor: 2.781

5.  Modeling the interaction of seven bisphosphonates with the hydroxyapatite(100) face.

Authors:  Chunyu Chen; Mingzhu Xia; Lei Wu; Chao Zhou; Fengyun Wang
Journal:  J Mol Model       Date:  2012-03-27       Impact factor: 1.810

6.  Dendrimer enhanced ultrafiltration. 1. Recovery of Cu(II) from aqueous solutions using PAMAM dendrimers with ethylene diamine core and terminal NH2 groups.

Authors:  Mamadou S Diallo; Simone Christie; Pirabalini Swaminathan; James H Johnson; William A Goddard
Journal:  Environ Sci Technol       Date:  2005-03-01       Impact factor: 9.028

Review 7.  Hydrogen bridges in crystal engineering: interactions without borders.

Authors:  Gautam R Desiraju
Journal:  Acc Chem Res       Date:  2002-07       Impact factor: 22.384

Review 8.  An overview of the fundamentals of the chemistry of silica with relevance to biosilicification and technological advances.

Authors:  David J Belton; Olivier Deschaume; Carole C Perry
Journal:  FEBS J       Date:  2012-04-17       Impact factor: 5.542

Review 9.  Molecular Modeling to Study Dendrimers for Biomedical Applications.

Authors:  Nuno Martinho; Helena Florindo; Liana Silva; Steve Brocchini; Mire Zloh; Teresa Barata
Journal:  Molecules       Date:  2014-12-08       Impact factor: 4.411
  9 in total

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