Synergetic adsorption of dodecane and dodecylamine on oxidized coal: Insights from molecular dynamics simulation

Chen, Jun; Chu, Xinxia; Ge, Wei; Sun, Yu; Ling, Yunjia; Min, Fanfei

doi:10.1016/j.apsusc.2022.153103

Cited by 24 publications

(7 citation statements)

References 31 publications

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“…DDA cations' adsorption can counteract the coal particles' negative surface charge, thus effectively promoting particle agglomeration. 53 However, the DDA selectivity was poor. 54 Therefore, particle agglomeration probably collected part of the vein minerals and increased the ash content of the concentrate.…”

Section: Renewable Collector Replacing Conventionalmentioning

confidence: 99%

Advances and Perspectives of Green and Sustainable Flotation of Low-Rank/Oxidized Coal: A Review

Gao,

Li,

Lyu

et al. 2024

Energy Fuels

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Flotation is a mature technology for the commercial processing of fine coals. However, due to the difficult flotation characteristics of low-rank/oxidized coals, conventional flotation is often inefficient, resulting in massive low-rank/oxidized coal resources not being utilized efficiently and thus going to waste. In addition, the large quantities of conventional oil collectors used to meet satisfactory flotation objectives adversely affect the environment. Under the current huge energy demand and environmental pressures, the efficient, green, and sustainable upgrading of low-rank/oxidized coals is an urgent need for the coal industry. In recent years, a number of attractive techniques to improve separation accuracy have been proposed. However, few ideas have been reported about the application of different types of technologies throughout the flotation process which can improve the flotation process objectives and thus reduce the formation of contaminants. In order to explore an ideal flotation technology for low-rank/oxidized coals, this paper provides a systematic review of the research progress in low-rank/oxidized coal flotation, including the updates in three aspects: the development of pretreatment processes, selection and combination of flotation reagents, as well as optimization of flotation conditions. The synergy of multiple technologies, that maximize flotation objectives and thus reduce the dosage of non-renewable collectors, is the key to achieving green separation of low-rank/oxidized coals. According to the advantages of existing technologies, a green and sustainable flotation process for low-rank/oxidized coal combining pretreatment process, green flotation reagents, and flotation optimization process is proposed to obtain positive process objectives while maximizing economic savings and environmental friendliness.

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Section: Renewable Collector Replacing Conventionalmentioning

confidence: 99%

Advances and Perspectives of Green and Sustainable Flotation of Low-Rank/Oxidized Coal: A Review

Gao,

Li,

Lyu

et al. 2024

Energy Fuels

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“…To simulate the diffusion characteristics of oil drops on the surface of LOC, HOC and different functional groups in aqueous environment, dodecane (DD) molecules were selected as nonpolar hydrocarbon oils. DD molecules are widely used as oil drops and are representative [43]. A spherical oil drop with a diameter of 24 Å and containing 15 DD molecules was first constructed by the cluster function.…”

Section: Construction Of the Modelmentioning

confidence: 99%

Study on the microscopic mechanism of adsorption and diffusion of hydrocarbon oil drops on coal surface using molecular dynamics simulations

Zhao,

Liu

2023

Int J of Quantum Chemistry

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Flotation of fine coal particles usually uses oil collectors, but the micromechanisms need to be more refined due to the complex structure and abundant functional groups on the surface of coal bodies. The adsorption spreading behavior and interfacial properties of nonpolar oil drops on flat low‐order coal (LOC) and high‐order coal (HOC) surfaces were investigated in depth using molecular dynamics (MD) simulations, while the effects of different functional groups on LOC surfaces were also considered. The results showed that the contact angle, contact area and interaction energy of oil drops adsorbed on the LOC and HOC surfaces at simulated equilibrium in aqueous environment were 77.68°, 621.49 Å2, −140.94 kcal/mol; 53.98°, 962.14 Å2, and −195.13 kcal/mol, respectively. The smaller the equilibrium contact angle between the oil drops and the surface, the larger the contact area and the larger the absolute value of the interaction energy, the better the spreading effect of the oil drops and the easier the surface is to flotation. Compared with the HOC surface, the oil drops could not displace the water molecules on the LOC surface better and spread poorly on its surface, and the migration rate was higher. This was caused by the abundant functional groups on the surface of LOC. The type of functional group significantly affects the interaction of nonpolar oil drops with hydrophilic surfaces, with the order of adsorption strength being CH3 > COCH3 > OH > COOH. The formation of a dense hydrated film of oil drops on the COOH surface was an important reason for the difficulty of flotation on the LOC surface. MD elucidated the mechanism of action of nonpolar oil collectors on LOC and HOC surfaces, which is a guide for efficient flotation on LOC surfaces.

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“…With the gradual enhancement of computer performance, molecular simulation, especially molecular dynamics (MD) simulation, has been widely used in the research of mineral interface 18 . While approaching the real interface interaction, MD simulation can not only obtain its bonding interaction within the molecular/atomic scale but also directly obtain the statistical properties of the interface interaction in operando conditions 19 . Meanwhile, it has become an important means to study the interface action of mineral particles 20 …”

Section: Introductionmentioning

confidence: 99%

“…18 While approaching the real interface interaction, MD simulation can not only obtain its bonding interaction within the molecular/atomic scale but also directly obtain the statistical properties of the interface interaction in operando conditions. 19 Meanwhile, it has become an important means to study the interface action of mineral particles. 20 Based on the characteristics of clay materials (such as surface hydrophilicity, 21 the ease of argillization, 22 surface negative electricity, 23 and the ability of forming impurity defects [lattice defects include point defects, line defects, and surface defects, among which impurity defects are one kind of point defects.]…”

Section: Introductionmentioning

confidence: 99%

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Chen

Chu

Cheng

et al. 2023

Asia-Pacific J Chem Eng

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To understand the research progress of molecular dynamics (MD) method in the field of clay minerals, the application of MD in the interface interaction of clay minerals is reviewed in this paper. MD simulations have become the indispensable means to study mineral interface effects. Clay minerals are common associated minerals with hydrophilic surface, the ease of argillization, negative electricity, and the ability of forming impurities and defects. They are widely concerned in the fields of mine wastewater treatment, fine clay mineral flotation, shale oil and gas exploitation, and so forth. In addition, clay minerals are considered as natural adsorbents due to their large specific surface area, but their complex interface interactions hinder their effective utilization. Therefore, it is particularly important to reveal the interaction mechanism of clay interface at the atomic/molecular level by means of software simulation technology. In this review, our focus is on the applications of MD method in the field of clay mineral interface interaction, such as clay/gas interface, clay/water interface, agents and clay/water interface, and mineral particle and clay/water interface. Furthermore, the history and shortcomings of MD simulation are summarized. The research and effective utilization of clay interface are summarized and prospected as well.

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Synergetic adsorption of dodecane and dodecylamine on oxidized coal: Insights from molecular dynamics simulation

Cited by 24 publications

References 31 publications

Advances and Perspectives of Green and Sustainable Flotation of Low-Rank/Oxidized Coal: A Review

Advances and Perspectives of Green and Sustainable Flotation of Low-Rank/Oxidized Coal: A Review

Study on the microscopic mechanism of adsorption and diffusion of hydrocarbon oil drops on coal surface using molecular dynamics simulations

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

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