Molecular Modeling of Interactions of Alkyl Hydroxamates with Calcium Minerals

Pradip,; Rai, Beena; Rao, T.K. Gundu; Krishnamurthy, Shailaja; Vetrivel, R.; Mielczarski, J.; Cases, J. M.

doi:10.1006/jcis.2001.7994

Cited by 96 publications

(22 citation statements)

References 48 publications

(28 reference statements)

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“…Fluorite and calcite have the same surface Ca 2+ ions and hence have similar flotation response to commonly used fatty acid collectors [2,3]. Therefore, it is not practical to achieve their separation using a traditional flotation reagent.…”

Section: Introductionmentioning

confidence: 99%

Selective Flotation of Calcite from Fluorite: A Novel Reagent Schedule

Gao

Zhu

et al. 2016

Minerals

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Abstract:Fluorite is an important strategic mineral. In general, fluorite ores will contain a certain amount of calcite gangue mineral. Thus, they need to be separated from each other. For an economic separation, a reverse flotation process is used to float calcite gangue from fluorite. However, little information on the separation is available. In this study, a novel reagent schedule using citric acid (CA) as the depressant, sodium fluoride (NaF) as the regulator and sulfoleic acid (SOA) as the collector, was developed to separate calcite from fluorite. The results demonstrated a high selectivity for the flotation of calcite from fluorite using this new reagent schedule. The best selective separation for a single mineral and mixed binary minerals was obtained when 200 mg/L of NaF, 50 mg/L of CA, and 6 mg/L of SOA were used at pH 9. In addition, a batch flotation experiment was carried out using a run-of-mine feed material. Selective separation was achieved with 85.18% calcite removal while only 11.2% of fluorite was lost. An attempt was made to understand the effect of the new reagent schedule on the flotation of calcite. The results from both microflotation and bench scale flotation demonstrated a great potential for industrial application using this novel reagent schedule to upgrade fluorite ore.

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Section: Introductionmentioning

confidence: 99%

Selective Flotation of Calcite from Fluorite: A Novel Reagent Schedule

Gao

Zhu

et al. 2016

Minerals

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“…This is mainly because of the strong π-π interactions between the π 3 4 delocalized bonds of -COOH groups in polymer inhibitors and the π 6 4 delocalized bonds in the surface of AD crystal. [35] The electron population analysis of PESA and CaSO 4 is seen in Section on Deformation of Polymer Inhibitor. Thereby, polymer inhibitors can occupy the growing point of AD crystal and hinder the further sediment of the scale ions.…”

Section: Binding Energymentioning

confidence: 99%

Molecular dynamics simulation on the interaction between polymer inhibitors and anhydrite surface

Zeng

Dai

Shi

et al. 2015

Surface & Interface Analysis

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*Investigation on the microscopic interaction between polymer inhibitors and calcium sulfate will be helpful for understanding its scale inhibition mechanism and can provide a theoretical guidance to developing new scale inhibitors. In this work, molecular dynamics simulations with COMPASS force field have been performed to simulate the interaction between hydrolyzed polymaleic anhydride (HPMA), polyaspartic acid (PASP), polyepoxysuccinic acid (PESA), polyacrylic acid (PAA) and the (001) and (020) surfaces of anhydrite (AD) crystal with and without water. The results show that the sequence of binding energies between four polymer inhibitors and AD (001) and (020) with water is PESA > PASP > HPMA > PAA. The binding energy of the same polymer inhibitor on AD (001) is smaller than that on AD (020). Water molecules weaken the deformations of HPMA and PAA but aggravate those of PASP and PESA. Natural bond orbital (NBO) charges of the repeat units of polymer inhibitors were calculated by B3LYP/6-31G* method. The Coulomb interaction is formed between the O atoms of polymer inhibitors and the Ca atoms of AD crystal. The system of polymer-AD is mainly contributed from the non-bonding interaction. Polymer inhibitors do not interact directly with AD crystal, but indirectly through the interactions between inhibitor-H 2 O and H 2 O-AD, i.e. water molecules participate in scale inhibition of polymer inhibitors to AD crystal. Water molecules cannot be ignored when the interaction models are constructed, i.e. solvent effect cannot be ignored.

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“…According to the preceding research work, 28,29 surface cells were created from the unit cell of mineral at its cleavage planes, namely (1 10) and (104). The surface cells thus created were extended to 2D periodic super cells of 2.4950 nm×3.4122 nm and 2.4287 nm× 1.9960 nm, respectively, and the corresponding sizes along the z axis(c) direction were 1.0863 and 1.0666 nm, as shown in Figure 2.…”

Section: Model Constructionmentioning

confidence: 99%

Molecular Dynamics Simulation of Interaction between Calcite Crystal and Phosphonic Acid Molecules

Zeng

Zhang

Gong³

et al. 2010

Chin. J. Chem.

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The interactions between calcite crystal and seven kinds of phosphonic acids, nitrilotris(methylphosphonic acid) (NTMP), nitrilo-methyl-bis(methylphosphonic acid) (NMBMP), N,N-glycine-bis(methylphosphonic acid) (GBMP), 1-hydroxy-1,1-ethylenebis(phosphonic acid) (HEBP), 1-amino-1,1-ethylenebis(phosphonic acid) (AEBP), 1,2-ethylenediamine-N,N,N',N'-tetrakis(methylphosphonic acid) (EDATMP), and 1,6-hexylenediamine-N,N,N',N'-tetrakis-(methylphosphonic acid) (HDATMP) have been simulated by a molecular dynamics method. The results showed that the binding energy of each scale inhibitor with the (1 10) face of calcite crystal was higher than that with (104) face, which has been approved by the analysis of pair correlation functions. The sequence of scale inhibition efficiencies for phosphonic acids against calcite scale is as follows: EDATMP＞HDATMP＞HEBP＞NTMP＞ GBMP＞HEBP＞NMBMP, and the growth inhibition on the (1 10) face of calcite was at the leading status. Phosphonic acids deformed during the binding process, and electrovalent bonds formed between the phosphoryl oxygen atoms in phosphonic acids and the calcium ions on calcite crystal.

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Molecular Modeling of Interactions of Alkyl Hydroxamates with Calcium Minerals

Cited by 96 publications

References 48 publications

Selective Flotation of Calcite from Fluorite: A Novel Reagent Schedule

Selective Flotation of Calcite from Fluorite: A Novel Reagent Schedule

Molecular dynamics simulation on the interaction between polymer inhibitors and anhydrite surface

Molecular Dynamics Simulation of Interaction between Calcite Crystal and Phosphonic Acid Molecules

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