Adsorption structures of frothers at gas-liquid interface using DFT method

Zhang, Yibing; Chen, Jianhua; Li, Yuqiong; Zhang, Peixin

doi:10.1007/s11771-019-4025-7

Cited by 10 publications

(4 citation statements)

References 18 publications

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“…For DMol3 tools, LDA-PWC functional was used to do DFT calculation. The convergence tolerance of energy, force, and displacement were 1 × 10 –5 Ha, 0.002 Ha/Å, and 0.005 Å, respectively . The spin unrestricted was checked, and the use symmetry was unchecked.…”

Section: Methodsmentioning

confidence: 99%

Contribution of Nanobubbles for PFAS Adsorption on Graphene and OH- and NH₂-Functionalized Graphene: Comparing Simulations with Experimental Results

Jiang

Wang

et al. 2021

Environ. Sci. Technol.

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Per-and polyfluoroalkyl substances (PFAS) are ubiquitous in aquatic environments around the world. In recent years, the enrichment of PFAS on the surface of nanobubbles on adsorbents has been proposed, but no direct evidence has been provided to support this new adsorption mechanism. In this study, we used density functional theory (DFT) and molecular dynamics (MD) to simulatively investigate the contribution of nanobubbles for PFAS adsorption on the pristine and functionalized graphene (GR). The adsorption energy of PFAS on GR-NH 2 was higher than that of GR-OH, while GR showed the lowest adsorption energy. When the effect of water molecules was considered, the oleophobic property of the C−F chain made it difficult for hydrophobic interaction to be involved in the adsorption of PFAS on nonpolar GR. With the existence of nanobubbles, both GR and GR-NH 2 can effectively remove PFAS, but their adsorption mechanisms were quite different. For hydrophobic GR, the nanobubbles initially attached to the surface of materials played a major role, while for hydrophilic GR-NH 2 , the nanobubbles dispersed in the solution were more important. Moreover, the nanobubbles had a more significant contribution to long-chain PFAS. Our degassing and aeration experiments could support the simulation results. The removal of PFOS decreased by 27.7% at maximum after degassing and increased by 21.0%−29.2% after aeration. The study could provide a theoretical basis for the environmental process and contamination control of PFAS at the solid−liquid interfaces.

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Section: Methodsmentioning

confidence: 99%

Contribution of Nanobubbles for PFAS Adsorption on Graphene and OH- and NH₂-Functionalized Graphene: Comparing Simulations with Experimental Results

Jiang

Wang

et al. 2021

Environ. Sci. Technol.

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“…Nevertheless, these traditional experimental methods so far, however, suffer from the fact that they are difficult to present the micro-configuration of surfactants at the gas–liquid interface. Several studies have revealed that the molecular dynamics (MD) simulation technology can obtain the structure information and dynamic information of the gas–liquid interface, which is difficult to obtain experimentally. , It has been proven that the Sandwich model is feasible to study the gas–liquid interface. − However, the simulation calculation results should be combined with other experimental data or detection methods because simulation calculation alone cannot fully simulate a real solution environment. Time-of-flight secondary-ion mass spectrometry (ToF-SIMS) is a surface analysis technique with extremely high resolution.…”

Section: Introductionmentioning

confidence: 99%

“…Several studies have revealed that the molecular dynamics (MD) simulation technology can obtain the structure information and dynamic information of the gas−liquid interface, which is difficult to obtain experimentally. 63,64 It has been proven that the Sandwich model is feasible to study the gas−liquid interface. 65−68 However, the simulation calculation results should be combined with other experimental data or detection methods because simulation calculation alone cannot fully simulate a real solution environment.…”

Section: ■ Introductionmentioning

confidence: 99%

Effect of Sodium Dodecyl Sulfonate on the Foam Stability and Adsorption Configuration of Dodecylamine at the Gas–Liquid Interface

et al. 2021

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In this study, the effect of sodium dodecyl sulfonate (SDS) on the foam stability of dodecylamine (DDA) and on its adsorption configuration at the gas–liquid interface was investigated. Froth stability experiments, surface tension measurements, time-of-flight secondary-ion mass spectrometry measurements, and molecular dynamics simulation calculations were performed in this investigation. The results revealed that the foam stability of DDA solution was extremely strong, and the addition of SDS could decrease the foam stability when the concentration of DDA was less than a certain value. The decrease in foam stability could be ascribed to several reasons, namely, the big cross-sectional area of SDS at the gas–liquid interface and low adsorption capacity of surfactants at the gas–liquid interface, the high surface tension, the change in the double-layer structure, the small thickness of the gas–liquid interfacial layer, the weak interaction intensity between the head groups of the surfactants and the water molecules, the strong movement ability of the water molecules around the head groups, and the sparse and less upright arrangement configuration of molecules at the gas–liquid interface. These findings can greatly help in solving the strong foam stability problem in DDA flotation and provide a method for reducing foam stability.

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“…In terms of mineral flotation, metal ions are commonly used to enhance the performance of anionic reagent-facilitated flotation . A typical example is the Pb 2+ ion activation that substantially improves the collectability of benzohydroxamic acid (BHA) for oxide mineral flotation such as scheelite − and cassiterite. ,− The activation theory demonstrated that a Pb 2+ ion is normally added prior to the addition of BHA. The active sites on the oxide mineral surface would then be increased, resulting in an enhancement for the subsequent adsorption of the BHA collector. ,,,− Recent flotation studies demonstrated that a Pb–BHA complex prepared by mixing Pb 2+ ion and BHA at a given molar ratio exhibited more promising collectability than the sequential addition of Pb 2+ and BHA (SAPB) on scheelite (or cassiterite). ,,,− It is of both fundamental and practical importance to explore the adsorption mechanism of both Pb–BHA complex and SAPB on oxide mineral surfaces.…”

Section: Introductionmentioning

confidence: 99%

Probing the Interaction Mechanism between Benzohydroxamic Acid and Mineral Surface in the Presence of Pb²⁺ Ions by AFM Force Measurements and First-Principles Calculations

Tian

Cao

et al. 2020

Langmuir

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Probing the interaction mechanism between organic molecules and material surfaces in the presence of metal ions is of great importance in many fields, such as mineral flotation. The collectability of benzohydroxamic acid (BHA) to a spodumene (LiAl(SiO3)2) mineral surface during mineral flotation could be enhanced with the addition of metal ion activatorsPb2+ ions. Pb2+ ions could be added as either Pb–BHA complex formed by premixing Pb2+ ions and BHA molecules at a given ratio or sequential addition of Pb2+ ions and BHA molecules. However, the complete understanding of the interaction mechanisms (e.g., adhesion) between BHA and the spodumene mineral surface in the presence of Pb2+ ions remains very limited. In this study, atomic force microscopy (AFM) was used to measure the intermolecular forces between BHA and the spodumene mineral surface in aqueous solutions. A BHA model molecule, that is, N-hydroxy-4-mercaptobenzamide (MBHA), was synthesized to prepare a BHA-functionalized AFM probe for force measurements. Two model systems (i.e., a Pb–BHA complex interacting with the spodumene mineral surface (model I) and BHA with a Pb2+-activated spodumene surface (model II)) were investigated for comparing the role of Pb2+ in BHA–mineral adhesion. The adhesion measured for model I (23.7 mN/m) is much higher than that of model II (12.5 mN/m), as further supported by the adsorption energies obtained from density functional theory (DFT) calculations. The calculation results showed a higher adsorption energy for model I (∼188.58 kJ/mol) than model II (∼128.16 kJ/mol), which is due to the better spodumene flotation recovery for the Pb–BHA complex as a collector than the sequential addition of Pb2+ and BHA. This work provides useful information on the intermolecular interactions between chemical additives and mineral surfaces in complex mineral flotation processes, and the methodology can be readily extended to other related interfacial processes such as membrane technology, water treatment, oil production, and bioengineering processes.

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Adsorption structures of frothers at gas-liquid interface using DFT method

Cited by 10 publications

References 18 publications

Contribution of Nanobubbles for PFAS Adsorption on Graphene and OH- and NH₂-Functionalized Graphene: Comparing Simulations with Experimental Results

Contribution of Nanobubbles for PFAS Adsorption on Graphene and OH- and NH₂-Functionalized Graphene: Comparing Simulations with Experimental Results

Effect of Sodium Dodecyl Sulfonate on the Foam Stability and Adsorption Configuration of Dodecylamine at the Gas–Liquid Interface

Probing the Interaction Mechanism between Benzohydroxamic Acid and Mineral Surface in the Presence of Pb²⁺ Ions by AFM Force Measurements and First-Principles Calculations

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Adsorption structures of frothers at gas-liquid interface using DFT method

Cited by 10 publications

References 18 publications

Contribution of Nanobubbles for PFAS Adsorption on Graphene and OH- and NH2-Functionalized Graphene: Comparing Simulations with Experimental Results

Contribution of Nanobubbles for PFAS Adsorption on Graphene and OH- and NH2-Functionalized Graphene: Comparing Simulations with Experimental Results

Effect of Sodium Dodecyl Sulfonate on the Foam Stability and Adsorption Configuration of Dodecylamine at the Gas–Liquid Interface

Probing the Interaction Mechanism between Benzohydroxamic Acid and Mineral Surface in the Presence of Pb2+ Ions by AFM Force Measurements and First-Principles Calculations

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Product

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Contribution of Nanobubbles for PFAS Adsorption on Graphene and OH- and NH₂-Functionalized Graphene: Comparing Simulations with Experimental Results

Contribution of Nanobubbles for PFAS Adsorption on Graphene and OH- and NH₂-Functionalized Graphene: Comparing Simulations with Experimental Results

Probing the Interaction Mechanism between Benzohydroxamic Acid and Mineral Surface in the Presence of Pb²⁺ Ions by AFM Force Measurements and First-Principles Calculations