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RESEARCH ARTICLE
Contents Vol 73(8)

Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers

Franca Jones A C and Andrew L. Rohl B
+ Author Affiliations
- Author Affiliations

A Chemistry, School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth, WA 6845, Australia.

B Curtin Institute for Computation and School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth, WA 6845, Australia.

C Corresponding author. Email: f.jones@curtin.edu.au

Australian Journal of Chemistry 73(8) 724-733 https://doi.org/10.1071/CH19388
Submitted: 8 August 2019  Accepted: 14 October 2019   Published: 7 January 2020

Abstract

Empirical molecular modelling was used to investigate the impact of organic additives on crystal morphology and inhibition. The replacement energy was found to correlate reasonably well with the degree of inhibition as determined from conductivity data. The replacement energy was also able to predict the barium sulfate face on which additive adsorption was most likely. While the ability of the organic functional groups to sit in the vacant sulfate lattice positions (the so-called ‘lattice matching’ criteria) appears intuitively sensible, it was found that this is not a sufficient criterion to predict real behaviour. A better criterion is the overall replacement energy as it takes into consideration the number of Ba–Oorganic interactions and whether the adsorption process overall is energetically favourable (by including the hydration energy of the ions). Thus, the replacement energy can successfully predict the effect of organic molecules on the crystal growth modification of barium sulfate.


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