Molecular simulation of oligomer inhibitors for calcite scale--颗粒学报PARTICUOLOGY

Zhang, Q., Ren, H., Wang, W., Zhang, J., & Zhang, H. (2012). Molecular simulation of oligomer inhibitors for calcite scale. Particuology, 10(3), 266–275. https://doi.org/10.1016/j.partic.2011.04.004

Molecular simulation of oligomer inhibitors for calcite scale

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

School of Science, Northwestern Polytechnical University, Xi’an 710072, China

10.1016/j.partic.2011.04.004

Volume 10, Issue 3, June 2012, Pages 266-275

Received 24 October 2010, Revised 11 March 2011, Accepted 21 April 2011, Available online 13 July 2011.

E-mail: qyzhang1803@gmail.com

Highlights

Abstract

Molecular simulation was performed to study the interaction between CaCO₃ crystal and several oligomer inhibitors, by using the equilibrium morphology method to calculate the growth morphology of CaCO₃ 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.

Graphical abstract

Keywords

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

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