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dc.contributor.authorJones, Franca
dc.contributor.authorRohl, Andrew
dc.date.accessioned2017-01-30T12:52:14Z
dc.date.available2017-01-30T12:52:14Z
dc.date.created2008-11-12T23:21:45Z
dc.date.issued2005
dc.identifier.citationJones, Franca and Rohl, Andrew. 2005. Empirical molecular modelling of crystal growth modifiers. Molecular Simulation 31 (6-7): 393-398.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/26209
dc.identifier.doi10.1080/08927020412331333739
dc.description.abstract

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 from conductivity experiments. It was also able to predict the preferred barium sulfate face for additive adsorption. For EDTP (ethylenediaminetetramethylenephosphonic acid), the energetically favoured adsorption configurations were those where the phosphonate groups occupied vacant sulfate lattice sites, whilst for EDTA (ethylenediaminetetraacetic acid) it was generally not possible for all the carboxylate groups to lie within the surface and so surface barium cation to additive oxygen interactions became important. Whether in the surface or above it, the number of Ba-O modifier interactions were important in making adsorption of the modifier energetically favourable.

dc.publisherTaylor & Francis Ltd
dc.subjectbarium sulfate
dc.subjectcrystal modifiers
dc.subjectmolecular modelling
dc.subjectadsorption
dc.titleEmpirical molecular modelling of crystal growth modifiers
dc.typeJournal Article
dcterms.source.volume31
dcterms.source.number6-7
dcterms.source.startPage393
dcterms.source.endPage398
dcterms.source.titleMolecular Simulation
curtin.note

This is an electronic version of an article published in Molecular Simulation, which is available online at http://www.tandfonline.com/

curtin.identifierEPR-574
curtin.accessStatusOpen access
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


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