Empirical molecular modelling of crystal growth modifiers

Jones, Franca; Rohl, Andrew L.

doi:10.1080/08927020412331333739

Cited by 10 publications

(14 citation statements)

References 19 publications

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“…Molecular modelling of inhibitor molecules on flat barium sulfate surfaces has previously been published [8,22]. The parameters derived specifically for EDTA can be found in [8].…”

Section: Molecular Modellingmentioning

confidence: 99%

“…The parameters derived specifically for EDTA can be found in [8]. The molecular modelling was conducted using empirical potentials, the parameters of which were fitted to known constants or suitably derived.…”

Section: Molecular Modellingmentioning

confidence: 99%

“…Work within our group has focused on trying to understand, at a fundamental level, the interactions of inhibitor molecules with the surfaces of barium sulfate [4][5][6][7]. In addition, we have sought to take useful information from molecular modelling and see whether it correlates with inhibition and vice versa, thus undertaking several studies employing both computational and experimental techniques [8,9]. Ethylenediaminetetraacetic acid (EDTA) is a particularly interesting molecule to investigate since many consider its only action in growth inhibition experiments to be that of a complexation agent.…”

Section: Introductionmentioning

confidence: 99%

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The interaction of EDTA with barium sulfate

Jones

Ogden

et al. 2007

Journal of Colloid and Interface Science

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Ethylenediaminetetraacetic acid (EDTA) is a known complexing agent that interacts with a host of cations. In this paper, various techniques are used to elucidate the mechanism of interaction between EDTA and barium sulfate surfaces. It is shown that complexation with metal ions is not sufficient to explain the inhibition of barite crystallization but that other processes such as chemisorption must also occur. EDTA is shown to always adsorb as the mono-protonated species - suggesting that the molecule is able to lose a proton when it adsorbs at lower pH. Molecular modelling shows that the interaction of the surface barium ions with the carboxylate group is an important one. Finally, in situ turbidity measurements provide information about the mechanism of nucleation/growth modification. It is found that the EDTA molecule inhibits barium sulfate nucleation and that this could be its primary means of inhibiting precipitation of barium sulfate.

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“…Molecular modelling of inhibitor molecules on flat barium sulfate surfaces has previously been published [8,22]. The parameters derived specifically for EDTA can be found in [8].…”

Section: Molecular Modellingmentioning

confidence: 99%

Section: Molecular Modellingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The interaction of EDTA with barium sulfate

Jones

Ogden

et al. 2007

Journal of Colloid and Interface Science

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“…Chemical inhibitors that function by this mechanism are known as crystal modifiers (or crystal growth modifiers or crystal-modifying agents) (Benton et al 1993). Examples of threshold scale inhibitors that mainly function in this mode are phosphonate inhibitors (Jones and Rohl 2005;Laing et al 2003;Zhang et al 2016b).…”

Section: Threshold Scale Inhibitorsmentioning

confidence: 99%

State of the art of synthetic threshold scale inhibitors for mineral scaling in the petroleum industry: a review

Mpelwa

Tang

2019

Pet. Sci.

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Inorganic scale deposits are a major water-related problem encountered in producing oil and gas wells. The harshness of scale deposits is dependent on the field operating conditions. Scale deposits can vary from mild scaling tendencies to extreme. In general, the scale deposit will cause a reduction in formation pores, declining productivity and eventually blockage of the wellbore and hence unexpected downtime if it is allowed to persevere. To overcome this, the productivity of an oil and gas well is ensured by handling scale deposits via removal or prevention methods. Scale prevention is the best and cost-effective method for handling scale deposits that ensures production continuity. Inhibition through "threshold" scale inhibitor treatment is the most common method that is proven to prevent or reduce likely deposits. This paper examines the art of synthetic scale inhibitors, in particular, threshold scale inhibitors in oil and gas production. It discusses the chemistry of those inhibitors, inhibition mechanisms, treatment methods and key properties for their applications. It also highlights the chemistry of the synthetic routes often used to produce them in the laboratory and/or industry. Finally, it highlights the environmental concerns for the applicability of threshold scale inhibitors.

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“…[3][4][5][6][7] One mode of tackling barium sulfate scale is to use an organic additive so that crystallization is inhibited to such a degree that the scale does not form. Some industrially used inhibitors are, for example, HEDP (hydroxyethylenediphosphonic acid 5,[8][9][10] ) and EDTP (ethylenediaminetetraphosphonic acid [11][12][13] ). Previous literature has stated that DOTP (1,4,7,10tetraazacyclododecanetetrakis-(methylenephosphonic acid)) would not be suitable as an inhibitor as it is a rigid molecule.…”

Section: Introductionmentioning

confidence: 99%