Adsorption and Precipitation of Organic Phosphonates onto the Calcite Stepped Surfaces

DOI

10.2991/icmsa-15.2015.93How to use a DOI?

Keywords

Phosphonate, Calcite, Adsorption, Molecular Dynamic Simulation.

Abstract

The inhibition of calcite growth in the presence of seven phosphonates (AMP~ DTPMP) was investigated by means of molecular dynamic simulation in industrial water environment. It has been found that the phosphonic molecules can energetically interact well with the calcite (104) stepped surfaces at the stepped dihedral sites. Furthermore, the strength of adsorption is DTPMP > HDTMP > TDTMP > EDTMP > NTMP > NDP > AMP based on the binding energy including strong electrostatic interactions between the oxygen atom in phosphonic functional groups and the calcium ions of the calcite (104) surface, and the formation of hydrogen bond. The results indicate that the phosphonic group number and the length of the backbone methylene chain play an important role in inhibitor effectiveness.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Wu Lei
AU  - Chun-Yu Chen
AU  - Ni Bai
PY  - 2014/06
DA  - 2014/06
TI  - Adsorption and Precipitation of Organic Phosphonates onto the Calcite Stepped Surfaces
BT  - Proceedings of the 2015 International Conference on Material Science and Applications
PB  - Atlantis Press
SP  - 511
EP  - 515
SN  - 2352-541X
UR  - https://doi.org/10.2991/icmsa-15.2015.93
DO  - 10.2991/icmsa-15.2015.93
ID  - Lei2014/06
ER  -