A molecular dynamics study of the interaction of oleate and dodecylammonium chloride surfactants with complex aluminosilicate minerals

Rai, Beena; Sathish, P.; Tanwar, Jyotsna; Pradip,; Moon, Kwang Soon; Fuerstenau, D.W.

doi:10.1016/j.jcis.2011.06.069

Cited by 192 publications

(54 citation statements)

References 40 publications

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“…The interaction energy can be used to quantify the strength of the regent-mineral surface interaction [3] and is calculated using the following equation:…”

Section: Resultsmentioning

confidence: 99%

“…Wang et al [2] studied the adsorption mechanism of sodium oleate (NaOL), dodecylamine hydrochloride (DDAH)and the mixture of them on the muscovite surface in the aqueous solution by means of molecular dynamics simulation. Rai et al [3] used the molecular dynamics simulations to investigate adsorption mechanism of oleate and dodecylammonium chloride molecules on two different mineral surfaces, and computed the surface-surfactant interaction energies. The results based on theoretical computations matched remarkably well with the observed experiments.Wang et al [4] revealed the state of adsorbed dodecylamine at a silica surface as a function of pH by experimental methods and molecular dynamics simulations.…”

Section: Introductionmentioning

confidence: 99%

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The Microscopic Structure and Adsorption Performance of Amide Ions on the Mica (001) Surface

Su¹,

Liu²,

Liu

2015

Proceedings of the 2015 International Conference on Advanced Engineering Materials and Technology

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Abstract. Molecular dynamics simulation has been empolyed to investigate microscopic structure and the adsorption performance of amide ions on the mica (001) surface in the vacuum. The results drawn from the computed interaction energies show that amides are more effective collectors for mica compared with quaternary amines. In addition to strong electrostatic attractions, the head group H atoms of the adsorbed amide ions can form hydrogen bonds to the bridging oxygen atoms on the mica surface.

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“…The interaction energy can be used to quantify the strength of the regent-mineral surface interaction [3] and is calculated using the following equation:…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Microscopic Structure and Adsorption Performance of Amide Ions on the Mica (001) Surface

Su¹,

Liu²,

Liu

2015

Proceedings of the 2015 International Conference on Advanced Engineering Materials and Technology

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show abstract

“…It is worth noting that the pure calculated adsorption energy cannot represent the real energy change during the reagent-mineral interaction [15], but it can be a good measure of the relative adsorption strength between different adsorbates and mineral surfaces. A more negative adsorption energy implies a stronger binding [24].…”

Section: Computation Of Adsorption Energymentioning

confidence: 99%

“…Rath et al [14] have used density functional theory (DFT) calculations to investigate the adsorption of oleate on hematite, magnetite, and goethite. Rai et al [15] have studied the interaction of various jadeite and spodumene cleavage planes with sodium oleate using a molecular dynamics (MD) simulation. Zhu et al [16] have employed first-principles calculations to further investigate the adsorption of a novel collector, α-Bromolauric acid, on a quartz surface.…”

Section: Introductionmentioning

confidence: 99%

New Insights into the Adsorption of Oleate on Cassiterite: A DFT Study

et al. 2017

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Abstract:A new understanding of the adsorption mechanism of oleate on cassiterite surfaces is presented by density functional theory (DFT) calculations. Various convergence tests were conducted to optimize the parameter settings for the rational simulation of cassiterite bulk unit cell and surface slabs. The calculated surface energies of four low-index cassiterite cleavage planes form an increasing sequence of (110) < (100) < (101) < (001), demonstrating (110) is the most thermodynamically stable surface of cassiterite. The interaction strengths of the oleate ion (OL − ), OH − , and H 2 O on the SnO 2 (110) face are in the order of H 2 O < OH − < OL − , which reveals that the OL − is able to replace the adsorbed H 2 O and OH − on the mineral surfaces. Mulliken population calculations and electron density difference analysis show that electrons transfer from the Sn atoms on the cassiterite (110) surface to the O atoms offered by carboxyl groups of oleate during the interaction. The populations of newly formed O1-Sn1 and O2-Sn2 bonds are 0.30 and 0.29, respectively, indicating that these two bonds are of a very low covalency. Density of states analysis reveals that the formation of an O1-Sn1 bond mainly results from the 5s and 5p orbitals of the Sn1 atom and the 2p orbital of the O1 atom.

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“…Attention needs to be paid to the following: the theoretically computational adsorption energy is not the real energy change in a chemical reaction process, but it can be a good measure of the adsorption strength of different adsorbate species on a mineral surface [33]. A negative adsorption energy means the interaction of the adsorbate species on the mineral surface is spontaneous and a more negative value means the adsorption is more favorable [34].…”

Section: Computational Detailsmentioning

confidence: 99%

In Situ Investigation of the Adsorption of Styrene Phosphonic Acid on Cassiterite (110) Surface by Molecular Modeling

Gong¹,

Han²,

Liu³

et al. 2017

Minerals

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Abstract:The flotation, adsorption and bonding mechanisms of styrene phosphonic acid (SPA) to cassiterite were studied using microflotation tests, zeta potential measurements, solution chemistry analysis and density functional theory (DFT) calculations in this paper. Flotation results demonstrated SPA was an excellent collector for cassiterite which could recover over 85% cassiterite particles with the pH range 4.3-6.06 and 40 mg/L SPA. Zeta potential measurements and solution chemistry analysis revealed the adsorption of SPA was mainly contributed by the chemisorption of the monoanions on cassiterite surfaces. Frontier molecular orbital theory analysis and adsorption energy calculation results proved the monoanion of SPA was able to replace the OH − on cassiterite surfaces. The adsorption structure optimization results confirmed the binuclear complex was the most favorable adsorption configuration of SPA on cassiterite (110) surface. Mulliken population calculations and density of states analysis indicated during the bonding process the Sn3 atom lost electrons to O3 atom, and the bonding interaction between O3 and Sn3 atoms was mainly from the contribution of the 2p orbital of O3 atom and the 5s and 5p orbitals of Sn3 atom.

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A molecular dynamics study of the interaction of oleate and dodecylammonium chloride surfactants with complex aluminosilicate minerals

Cited by 192 publications

References 40 publications

The Microscopic Structure and Adsorption Performance of Amide Ions on the Mica (001) Surface

The Microscopic Structure and Adsorption Performance of Amide Ions on the Mica (001) Surface

New Insights into the Adsorption of Oleate on Cassiterite: A DFT Study

In Situ Investigation of the Adsorption of Styrene Phosphonic Acid on Cassiterite (110) Surface by Molecular Modeling

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