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Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface.

ABSTRACT: Orthoclase (K-feldspar) is one of the natural inorganic materials, which shows remarkable potential toward removing heavy metal ions from aqueous solutions. Understanding the interactions of the orthoclase and metal ions is important in the treatment of saline wastewater. In this paper, molecular dynamics simulations were used to prove the adsorption of different ions onto orthoclase. The adsorption isotherms show that orthoclase has remarkable efficiency in the removal of cations at low ion concentrations. Aluminol groups are the preferential adsorption sites of cations due to higher negative charges. The adsorption types and adsorption sites are influenced by the valence, radius, and hydration stability of ions. Monovalent cations can be adsorbed in the cavities, whereas divalent cations cannot. The hydrated cation may form an outer-sphere complex or an inner-sphere complex in association with the loss of hydration water. Na⁺, K⁺, and Ca²⁺ ions mainly undergo inner-sphere adsorption and Mg²⁺ ions prefer outer-sphere adsorption. On the basis of simulation results, the mechanism of ion removal in the presence of orthoclase is demonstrated at a molecular level.

SUBMITTER: Liu Q

PROVIDER: S-EPMC8209803 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature

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Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface.

Liu Qian Q Zhang Xuan X Jiang Binbin B Li Jingfeng J Li Ting T Shao Xianzhen X Cai Weibin W Wang Hongyuan H Zhang Yuankun Y

ACS omega 20210604 23

Orthoclase (K-feldspar) is one of the natural inorganic materials, which shows remarkable potential toward removing heavy metal ions from aqueous solutions. Understanding the interactions of the orthoclase and metal ions is important in the treatment of saline wastewater. In this paper, molecular dynamics simulations were used to prove the adsorption of different ions onto orthoclase. The adsorption isotherms show that orthoclase has remarkable efficiency in the removal of cations at low ion con ...[more]

PMID: 34151076

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Project description:Surfactants adsorption onto carbonate reservoirs would cause surfactants concentrations decrease in surfactant flooding, which would decrease surfactant efficiency in practical applications of enhanced oil recovery (EOR) processes. Different surfactants could be classified as cationic surfactants, anionic surfactants, non-ionic surfactants according to the main charge, or be classified as chemical surfactant and bio-surfactant according to the surfactant origin. However, the research on different type surfactants adsorption on carbonate reservoirs surface differences was few. Therefore, five representative surfactants (CTAB, SDS, TX-100, sophorolipid, rhamonilipid) adsorption effect onto carbonate reservoirs surface was studied. Owing to the fact that the salinity and temperature in underground carbonate reservoirs were high during the EOR process, it is vital to study the salinity effect and temperature effect on surfactant adsorption. In this study, different surfactants species, temperature and salinity adsorption onto carbonate reservoirs were studied. The adsorption isotherms were fitted by Langmuir, Freundlich, Temkin and Linear models, and the first three models fitting effect were good. The results showed that cationic surfactants adsorption quantity was higher than anionic surfactants, and the non-ionic surfactants adsorption quantity was the lowest. When the temperature increased, the surfactants adsorption would decrease, because the adsorption process was exothermic process, and increasing temperature would inhibit the adsorption. The higher salinity would increase surfactants adsorption because higher salinity could compress electric double layer. In order to decrease surfactants adsorption, SiO2 nanoparticles and TiO2 nanoparticles were added to surfactants solutions, and then surfactants could adsorb onto nanoparticles surface, then the steric hindrance between surfactant molecules would increase, which could decrease surfactants adsorption. Contact angle results indicated that surfactants adsorption made the carbonate reservoir wettability alteration. In the end, surfactants (with or without SiO2 nanoparticles) adsorption onto carbonate reservoirs mechanism were studied by molecular dynamics simulation. The simulation results indicated that the surfactants molecules could adsorb onto SiO2 nanoparticles surface, and then the surfactants adsorption quantity onto carbonate rocks would decrease, which was in accordance with the experiments results.

Dataset Information

Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface.

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Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface.

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