Exploration of the adsorption behavior of arsenate on MIL-88B-tpt and the effect of other ions on this process: A molecular dynamics simulation study

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-14 DOI:10.1016/j.molliq.2025.127594

Fahimeh Hosseinkhani, Nahid Farzi

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Abstract

The molecular detail and the ability of arsenate adsorption by MIL-88B-tpt were investigated using molecular dynamics simulation. The mean square displacement, root mean square deviation, radial distribution function, binding energy, kinetic model, and adsorption isotherm model were investigated. The best number of arsenate ions that can be removed by 8.08 mol of MIL-88B-tpt in the simulation box is 6 arsenate ions. The calculated binding energy of the different amounts of arsenate ions to MIL-88B-tpt has also justified the strong interaction of the system, including 6 mol of arsenate ions with MIL-88B-tpt. The arsenate ions are absorbed through the formation of As-O…Fe bridges and through hydrogen bonds with another arsenate, and is directly adsorbed.

The simulation results indeed confirmed that the arsenate adsorption on MIL-88B-tpt can be well-described by both the pseudo-second-order kinetic model and the Langmuir isotherm model, which suggests that the adsorption of arsenate on MIL-88B-tpt was simultaneously influenced by the adsorbate and adsorbent concentrations, and the calculated maximum absorption is 151.51 mg/g.

The effect of the presence of lead (II) nitrate and sodium phosphate on arsenate adsorption was also investigated. The presence of lead and phosphate ions has increased the MSD values of arsenate ions by increasing the free arsenate ions and the occupation of the adsorption sites. It is deduced from the simulation results that the negative effect of phosphate ions on arsenate absorption is a little more than that of lead ions.

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探讨砷酸盐在MIL-88B-tpt上的吸附行为及其他离子对这一过程的影响：分子动力学模拟研究

通过分子动力学模拟研究了MIL-88B-tpt吸附砷酸盐的分子细节和吸附能力。考察了均方位移、均方根偏差、径向分布函数、结合能、动力学模型和吸附等温线模型。在模拟箱中，8.08 mol MIL-88B-tpt去除砷的最佳数量为6个。计算出的不同剂量的砷酸盐与MIL-88B-tpt的结合能也证明了该体系与MIL-88B-tpt的强相互作用，包括6 mol的砷酸盐与MIL-88B-tpt的相互作用。砷酸盐通过As-O…Fe桥的形成和与另一种砷酸盐的氢键被吸收，并被直接吸附。模拟结果证实了MIL-88B-tpt对砷酸盐的吸附可以用拟二级动力学模型和Langmuir等温线模型很好地描述，这表明MIL-88B-tpt对砷酸盐的吸附同时受到吸附剂和吸附剂浓度的影响，计算出的最大吸附剂吸收率为151.51 mg/g。研究了硝酸铅和磷酸钠的存在对砷酸盐吸附的影响。铅离子和磷酸盐离子的存在通过增加游离砷离子和占据吸附位点而增加了砷离子的MSD值。模拟结果表明，磷酸盐离子对砷酸盐吸附的负效应略大于铅离子。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.