Investigation of intercalation of diphenhydramine into the interlayer of smectite by XRD, FTIR, TG-DTG analyses and molecular simulation
Diphenhydramine (DPH) is one of the pharmaceuticals commonly found in the effluent stream after wastewater treatment, and the cause of its environmental persistence needs to be addressed urgently. Smectite minerals are common soil components with large surface area, expandable interlayer, and high c...
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| Format: | Article |
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Elsevier
2017-09-01
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| Series: | Arabian Journal of Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535215001185 |
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| author | Guocheng Lv Po-Hsiang Chang Xuebing Xing Wei-Teh Jiang Jiin-Shuh Jean Zhaohui Li |
| author_facet | Guocheng Lv Po-Hsiang Chang Xuebing Xing Wei-Teh Jiang Jiin-Shuh Jean Zhaohui Li |
| author_sort | Guocheng Lv |
| collection | DOAJ |
| description | Diphenhydramine (DPH) is one of the pharmaceuticals commonly found in the effluent stream after wastewater treatment, and the cause of its environmental persistence needs to be addressed urgently. Smectite minerals are common soil components with large surface area, expandable interlayer, and high cation exchange capacity (CEC), thus are capable of adsorbing or intercalating inorganic or organic cations on the surface or in the interlayer. In this study the intercalation of DPH in the interlayer of a Ca-smectite was characterized by X-ray diffraction, infra-red, and thermogravimetric analyses supported by molecular dynamic simulation. At the low (0.2–0.3 CEC) and high (0.6–0.7 CEC) adsorption levels, the intercalated DPH might take a horizontal monolayer or a bilayer configuration, resulting in a d001 expansion to 15 or 17 Å, respectively. As the amount of DPH intercalation increased, a gradual, yet systematic, dehydration due to removal of hydrated inorganic cation Ca2+ from the interlayer was observed. In addition, the intercalated DPH had a slightly higher thermal stability due to the shield effect of the host mineral smectite against heat. The uptake of DPH by the smectite was attributed to both electrostatic interactions between the negatively charged mineral surfaces and the positively charged tertiary amine and cation exchange interactions between DPH+ and hydrated Ca2+. Thus, smectite minerals could serve as a sink to remove dissolved DPH from water on the one hand, and as a carrier to transport intercalated DPH in the environment on the other hand. |
| first_indexed | 2024-12-22T04:06:22Z |
| format | Article |
| id | doaj.art-dec89298d67642e8b78b379038f7b83b |
| institution | Directory Open Access Journal |
| issn | 1878-5352 |
| language | English |
| last_indexed | 2024-12-22T04:06:22Z |
| publishDate | 2017-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Arabian Journal of Chemistry |
| spelling | doaj.art-dec89298d67642e8b78b379038f7b83b2022-12-21T18:39:38ZengElsevierArabian Journal of Chemistry1878-53522017-09-0110685586110.1016/j.arabjc.2015.04.016Investigation of intercalation of diphenhydramine into the interlayer of smectite by XRD, FTIR, TG-DTG analyses and molecular simulationGuocheng Lv0Po-Hsiang Chang1Xuebing Xing2Wei-Teh Jiang3Jiin-Shuh Jean4Zhaohui Li5Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing, 29 Xueyuan Road, Beijing 100083, ChinaDepartment of Earth Sciences, National Cheng Kung University, 1 University Road, Tainan 70101, TaiwanBeijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing, 29 Xueyuan Road, Beijing 100083, ChinaDepartment of Earth Sciences, National Cheng Kung University, 1 University Road, Tainan 70101, TaiwanDepartment of Earth Sciences, National Cheng Kung University, 1 University Road, Tainan 70101, TaiwanBeijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing, 29 Xueyuan Road, Beijing 100083, ChinaDiphenhydramine (DPH) is one of the pharmaceuticals commonly found in the effluent stream after wastewater treatment, and the cause of its environmental persistence needs to be addressed urgently. Smectite minerals are common soil components with large surface area, expandable interlayer, and high cation exchange capacity (CEC), thus are capable of adsorbing or intercalating inorganic or organic cations on the surface or in the interlayer. In this study the intercalation of DPH in the interlayer of a Ca-smectite was characterized by X-ray diffraction, infra-red, and thermogravimetric analyses supported by molecular dynamic simulation. At the low (0.2–0.3 CEC) and high (0.6–0.7 CEC) adsorption levels, the intercalated DPH might take a horizontal monolayer or a bilayer configuration, resulting in a d001 expansion to 15 or 17 Å, respectively. As the amount of DPH intercalation increased, a gradual, yet systematic, dehydration due to removal of hydrated inorganic cation Ca2+ from the interlayer was observed. In addition, the intercalated DPH had a slightly higher thermal stability due to the shield effect of the host mineral smectite against heat. The uptake of DPH by the smectite was attributed to both electrostatic interactions between the negatively charged mineral surfaces and the positively charged tertiary amine and cation exchange interactions between DPH+ and hydrated Ca2+. Thus, smectite minerals could serve as a sink to remove dissolved DPH from water on the one hand, and as a carrier to transport intercalated DPH in the environment on the other hand.http://www.sciencedirect.com/science/article/pii/S1878535215001185DehydrationDiphenhydramineIntercalationMolecular dynamic simulationSmectite |
| spellingShingle | Guocheng Lv Po-Hsiang Chang Xuebing Xing Wei-Teh Jiang Jiin-Shuh Jean Zhaohui Li Investigation of intercalation of diphenhydramine into the interlayer of smectite by XRD, FTIR, TG-DTG analyses and molecular simulation Arabian Journal of Chemistry Dehydration Diphenhydramine Intercalation Molecular dynamic simulation Smectite |
| title | Investigation of intercalation of diphenhydramine into the interlayer of smectite by XRD, FTIR, TG-DTG analyses and molecular simulation |
| title_full | Investigation of intercalation of diphenhydramine into the interlayer of smectite by XRD, FTIR, TG-DTG analyses and molecular simulation |
| title_fullStr | Investigation of intercalation of diphenhydramine into the interlayer of smectite by XRD, FTIR, TG-DTG analyses and molecular simulation |
| title_full_unstemmed | Investigation of intercalation of diphenhydramine into the interlayer of smectite by XRD, FTIR, TG-DTG analyses and molecular simulation |
| title_short | Investigation of intercalation of diphenhydramine into the interlayer of smectite by XRD, FTIR, TG-DTG analyses and molecular simulation |
| title_sort | investigation of intercalation of diphenhydramine into the interlayer of smectite by xrd ftir tg dtg analyses and molecular simulation |
| topic | Dehydration Diphenhydramine Intercalation Molecular dynamic simulation Smectite |
| url | http://www.sciencedirect.com/science/article/pii/S1878535215001185 |
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