Effect of carbon spacer number on the adsorption of scheelite targeted bifunctional flotation collectors: A DFT study

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-03-18 DOI:10.1016/j.molliq.2025.127415

Baoyu Chen , Lijun Deng , Jingjing Zhang , Shuaikun Lu , Yuqi Miao , Guixia Fan , Xinyu Tao , Shaohang Cao , Li Wang , Yijun Cao , Guosheng Li , Jianyong He

{"title":"Effect of carbon spacer number on the adsorption of scheelite targeted bifunctional flotation collectors: A DFT study","authors":"Baoyu Chen , Lijun Deng , Jingjing Zhang , Shuaikun Lu , Yuqi Miao , Guixia Fan , Xinyu Tao , Shaohang Cao , Li Wang , Yijun Cao , Guosheng Li , Jianyong He","doi":"10.1016/j.molliq.2025.127415","DOIUrl":null,"url":null,"abstract":"<div><div>This paper presents a theoretical approach to the design of bifunctional collectors based on first-principle calculations, offering valuable insights into the structural design and optimization of such collectors. The carbon spacer number (CS<sub>n</sub>) is used as a variable to modulate the distance between the two carboxyl groups of a bifunctional flotation collector. The adsorption energy results show that as CS<sub>n</sub> increases, the adsorption energy first decreases and then increases. When n = 7, the adsorption energy is the lowest. We find that the smaller difference between the distance of the two groups and the distance of the four metal sites results in better adsorption intensity. The bifunctional group molecule shows an advantage in adsorption energy over the single molecules theoretically. A good linear mathematic model has been shown to explain the matching of the bifunctional flotation collector and the surface structure. Interfacial bonding interactions between the collector and the surface have been illustrated as ionic bonds according to the Electron Density Difference map, electron localization function, and Bader charge. The flotation results verify the design principle of the bifunctional collector structure. The results of this study may have a significant reference meaning for the further development of highly efficient bifunctional flotation reagents.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"427 ","pages":"Article 127415"},"PeriodicalIF":5.3000,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167732225005823","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

This paper presents a theoretical approach to the design of bifunctional collectors based on first-principle calculations, offering valuable insights into the structural design and optimization of such collectors. The carbon spacer number (CS_n) is used as a variable to modulate the distance between the two carboxyl groups of a bifunctional flotation collector. The adsorption energy results show that as CS_n increases, the adsorption energy first decreases and then increases. When n = 7, the adsorption energy is the lowest. We find that the smaller difference between the distance of the two groups and the distance of the four metal sites results in better adsorption intensity. The bifunctional group molecule shows an advantage in adsorption energy over the single molecules theoretically. A good linear mathematic model has been shown to explain the matching of the bifunctional flotation collector and the surface structure. Interfacial bonding interactions between the collector and the surface have been illustrated as ionic bonds according to the Electron Density Difference map, electron localization function, and Bader charge. The flotation results verify the design principle of the bifunctional collector structure. The results of this study may have a significant reference meaning for the further development of highly efficient bifunctional flotation reagents.

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

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.