Molecular simulation of oligomer inhibitors for calcite scale

Qiuyu Zhang, Hua Ren, Wenwen Wang, Junping Zhang, Hepeng Zhang

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

Molecular simulation was performed to study the interaction between CaCO 3 crystal and several oligomer inhibitors, by using the equilibrium morphology method to calculate the growth morphology of CaCO 3 without inhibitors. The calculated morphology agreed well with SEM photographs. Then, a double-layer model was built to investigate the interaction between calcite crystal and oligomer inhibitors containing maleic anhydride (MA) and acrylic acid (AA). Interaction energy per gram of an oligomer inhibitor was introduced as a scale of inhibition efficiency of different monomers. The results indicated that, for calcite scale inhibition, acrylamide (AM) and vinyl phosphonic acid (VPA) were the most efficient monomers, while allylsulfonic acid (AS) was the poorest. Increasing proportion of AM in dimer inhibitor molecule would improve the inhibition efficiency of MA, though, for a trimer, such as MA-AA-AM, certain sequence of monomers in the inhibitor molecule was necessary besides higher proportion of AM.

Original languageEnglish
Pages (from-to)266-275
Number of pages10
JournalParticuology
Volume10
Issue number3
DOIs
StatePublished - Jun 2012

Keywords

  • Crystal morphology
  • Interaction energy
  • Molecular simulation
  • Scale inhibition efficiency
  • Scale inhibitor

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