Experimental and molecular dynamics simulation study on wetting interaction between water droplets and kaolinite surface

Wang, Junchao; Xing, Yaowen; Gui, Xiahui; Li, Guosheng; Cao, Yijun

doi:10.1016/j.cplett.2022.139659

Chemical Physics Letters

2022

DOI: 10.1016/j.cplett.2022.139659

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Experimental and molecular dynamics simulation study on wetting interaction between water droplets and kaolinite surface

Junchao Wang

Yaowen Xing

Xiahui Gui

et al.

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Cited by 11 publications

References 55 publications

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Adsorption behavior of NH₄⁺ and Mg²⁺ at kaolinite surfaces: Effect of the ion concentration, NH₄⁺/Mg²⁺ mixing ratio, and layer charge

Shao,

Peng,

Wang

et al. 2024

Asia-Pacific J Chem Eng

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The adsorption behavior of NH4+ and Mg2+ at kaolinite surfaces was investigated by using molecular dynamics (MD) simulations, considering the factors such as ion concentration, NH4+/Mg2+ mixing ratio, and layer charge of kaolinite. The results showed that the increase in ion concentration did not affect the adsorption modes of NH4+ and Mg2+ ions but promote the increase in the adsorption capacity. The total adsorption capacities of Mg2+ and NH4+ were 3.25 × 10−6 and 2.85 × 10−6 μmol·mm−2 at the ion concentration of 1.5 mol·L−1, respectively. When NH4+ and Mg2+ were co‐adsorbed, they could inhibit the adsorption of each other at the surface of kaolinite, except that the inner‐sphere (IS) adsorption of NH4+ at aluminum hydroxyl (Al–OH) surface could be enhanced by the presence of Mg2+. Both NH4+ and Mg2+ tended to adsorb at the siloxane (Si–O) surface of kaolinite rather than Al–OH surface. When layer charge occurred in kaolinite, a small number of Mg2+ began to adsorb in the IS complexes at 1.7 and 2.3 Å above the Al and O atoms of the lattice‐substituted tetrahedra of the Si–O surface, and at 1.7 Å above the hexahedra of the Al–OH surface. However, most of NH4+ were adsorbed in IS complexes at 1.7 Å above the center of the oxygen six‐membered ring of the Si–O surface and above the hexahedron of the Al–OH surface. The adsorption capacity of Mg2+ changed little with the increase of layer charge density, while the IS and total adsorption capacity of NH4+ increased significantly.

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Adsorption behavior of NH₄⁺ and Mg²⁺ at kaolinite surfaces: Effect of the ion concentration, NH₄⁺/Mg²⁺ mixing ratio, and layer charge

Shao,

Peng,

Wang

et al. 2024

Asia-Pacific J Chem Eng

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Distinct water behaviors at the surfaces of siloxane and gibbsite layers: Response to the concentration and cation type

Zhang

et al. 2023

Chemical Physics

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Strong electric field force at the air/water interface drives fast sulfate production in the atmosphere

Liu,

Ge,

Wang

et al. 2024

Chem

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Experimental and molecular dynamics simulation study on wetting interaction between water droplets and kaolinite surface

Cited by 11 publications

References 55 publications

Adsorption behavior of NH₄⁺ and Mg²⁺ at kaolinite surfaces: Effect of the ion concentration, NH₄⁺/Mg²⁺ mixing ratio, and layer charge

Adsorption behavior of NH₄⁺ and Mg²⁺ at kaolinite surfaces: Effect of the ion concentration, NH₄⁺/Mg²⁺ mixing ratio, and layer charge

Distinct water behaviors at the surfaces of siloxane and gibbsite layers: Response to the concentration and cation type

Strong electric field force at the air/water interface drives fast sulfate production in the atmosphere

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Experimental and molecular dynamics simulation study on wetting interaction between water droplets and kaolinite surface

Cited by 11 publications

References 55 publications

Adsorption behavior of NH4+ and Mg2+ at kaolinite surfaces: Effect of the ion concentration, NH4+/Mg2+ mixing ratio, and layer charge

Adsorption behavior of NH4+ and Mg2+ at kaolinite surfaces: Effect of the ion concentration, NH4+/Mg2+ mixing ratio, and layer charge

Distinct water behaviors at the surfaces of siloxane and gibbsite layers: Response to the concentration and cation type

Strong electric field force at the air/water interface drives fast sulfate production in the atmosphere

Contact Info

Product

Resources

About

Adsorption behavior of NH₄⁺ and Mg²⁺ at kaolinite surfaces: Effect of the ion concentration, NH₄⁺/Mg²⁺ mixing ratio, and layer charge

Adsorption behavior of NH₄⁺ and Mg²⁺ at kaolinite surfaces: Effect of the ion concentration, NH₄⁺/Mg²⁺ mixing ratio, and layer charge