Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces
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The adsorption of phosphonate molecules onto mineral surfaces is of interest due to their use as scale inhibitors. Molecular modeling is an important tool that can aid the fundamental understanding of how these inhibitors operate. This paper presents an empirical molecular mechanics study of the adsorption of a series of straight chain phosphonate molecules onto barium sulfate. It has been found that inhibition can be predicted for this straight chain series of molecules, which differ by the number of phosphonate groups present as well as by the chain length. Even more importantly, the modeling results can predict which faces will be preferred, and this has been verified by scanning and transmission electron microscopy on the resultant barite particles. It has been found that, in general, lattice matching results in the lowest replacement energy for all of the organic molecules investigated. The agreement between the experiment and the model confirms that the dominant mechanism of interaction for the additives on barium sulfate is via the deprotonated phosphonate groups with the barium ions on the surface.
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Radomirovic, T.; Ogden, Mark; Rohl, Andrew; Jones, Franca (2019)Macrocyclic compounds such as DOTP (1,4,7,10-tetraazacyclododecanetetrakis(methylenephosphonic acid)) and NOTP (1,4,7,-triazacyclononanetri(methylenephosphonic acid)) are found to inhibit precipitation of barium sulfate ...
Jones, Franca; Oliveira, Allan; Rohl, Andrew; Parkinson, Gordon; Ogden, Mark; Reyhani, Manijeh (2002)The effect of a series of phosphonate molecules on barium sulfate precipitation was tested. While an increase in the number of phosphonate groups generally resulted in increased inhibition of barium sulfate precipitation, ...
Jones, Franca; Rohl, Andrew (2005)Molecular modelling has been successfully used to interpret the effect of two molecules on the crystal growth of barium sulfate. The replacement energy was found to correlate with the degree of inhibition as determined ...