DFT Calculations for Adsorption of Methylene Blue Dye on Neem (Azadirachta indica) Leaves
Organic dyes, present in the aquatic environment, have negative effects on ecosystems. Attempts are being made to remove these dyes by using number of physio‐chemical methods. Out of all the methods, adsorption technique is the most economical and efficient technique. For this purpose, efficient and...
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| Veröffentlicht in: | Macromolecular symposia. 2023-02, Vol.407 (1), p.n/a |
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| creator | Singh, Pragya Kumar, Rajesh Rachna, Km Singh, N. B. Singh, Ram Chandra Singh, Pramod K. |
| description | Organic dyes, present in the aquatic environment, have negative effects on ecosystems. Attempts are being made to remove these dyes by using number of physio‐chemical methods. Out of all the methods, adsorption technique is the most economical and efficient technique. For this purpose, efficient and cost‐effective adsorbents are needed. Neem leaf powder (NLP) containing Azadirachtin Indica, has been used for methylene blue (MB) dye removal. The interaction of dye on neem leaf containing Azadirachta indica plays an important role. Quantum mechanical calculations using density functional theory have been done in order to have an idea about interaction during adsorption. There is a possibility of both strong and weak interaction depending on the orientation of adsorbent and adsorbate. |
| doi_str_mv | 10.1002/masy.202200070 |
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B. ; Singh, Ram Chandra ; Singh, Pramod K.</creator><creatorcontrib>Singh, Pragya ; Kumar, Rajesh ; Rachna, Km ; Singh, N. B. ; Singh, Ram Chandra ; Singh, Pramod K.</creatorcontrib><description>Organic dyes, present in the aquatic environment, have negative effects on ecosystems. Attempts are being made to remove these dyes by using number of physio‐chemical methods. Out of all the methods, adsorption technique is the most economical and efficient technique. For this purpose, efficient and cost‐effective adsorbents are needed. Neem leaf powder (NLP) containing Azadirachtin Indica, has been used for methylene blue (MB) dye removal. The interaction of dye on neem leaf containing Azadirachta indica plays an important role. Quantum mechanical calculations using density functional theory have been done in order to have an idea about interaction during adsorption. There is a possibility of both strong and weak interaction depending on the orientation of adsorbent and adsorbate.</description><identifier>ISSN: 1022-1360</identifier><identifier>EISSN: 1521-3900</identifier><identifier>DOI: 10.1002/masy.202200070</identifier><language>eng</language><publisher>Weinheim: Wiley Subscription Services, Inc</publisher><subject>Adsorbates ; Adsorbents ; Adsorption ; Aquatic ecosystems ; Aquatic environment ; Azadirachta indica ; Azadirachtin ; Density functional theory ; DFT ; dye ; Dyes ; Leaves ; Mathematical analysis ; Methylene blue ; Neem ; neem leaves ; Quantum mechanics</subject><ispartof>Macromolecular symposia., 2023-02, Vol.407 (1), p.n/a</ispartof><rights>2023 Wiley‐VCH GmbH</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c2720-dfe606b489075ac9eacb35dd878c096dac2c0ce56792c6564c6b891681c76f3d3</cites><orcidid>0000-0003-0670-5362</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fmasy.202200070$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fmasy.202200070$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids></links><search><creatorcontrib>Singh, Pragya</creatorcontrib><creatorcontrib>Kumar, Rajesh</creatorcontrib><creatorcontrib>Rachna, Km</creatorcontrib><creatorcontrib>Singh, N. 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There is a possibility of both strong and weak interaction depending on the orientation of adsorbent and adsorbate.</description><subject>Adsorbates</subject><subject>Adsorbents</subject><subject>Adsorption</subject><subject>Aquatic ecosystems</subject><subject>Aquatic environment</subject><subject>Azadirachta indica</subject><subject>Azadirachtin</subject><subject>Density functional theory</subject><subject>DFT</subject><subject>dye</subject><subject>Dyes</subject><subject>Leaves</subject><subject>Mathematical analysis</subject><subject>Methylene blue</subject><subject>Neem</subject><subject>neem leaves</subject><subject>Quantum mechanics</subject><issn>1022-1360</issn><issn>1521-3900</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNqFkDFPwzAQRi0EEqWwMltigSHl7DR2PIaWAlILA2XoFLn2RU2VNsVOQOHX46oIRqa7s9-7kz5CLhkMGAC_3WjfDThwDgASjkiPJZxFsQI4Dn14j1gs4JSceb8OiFKS9chiPJnTka5MW-mmrLeeFrWjmfW12-1nWhd0hs2qq3CL9K5qkY47pOHjGXFDr7MvbUunzarRtNza0ugbOkX9gf6cnBS68njxU_vkbXI_Hz1G05eHp1E2jQyXHCJboACxHKYKZKKNQm2WcWJtKlMDSlhtuAGDiZCKG5GIoRHLVDGRMiNFEdu4T64Oe3eufm_RN_m6bt02nMy5DJLkYpgGanCgjKu9d1jkO1dutOtyBvk-vnwfX_4bXxDUQfgsK-z-ofNZ9rr4c78BsyhzDQ</recordid><startdate>202302</startdate><enddate>202302</enddate><creator>Singh, Pragya</creator><creator>Kumar, Rajesh</creator><creator>Rachna, Km</creator><creator>Singh, N. B.</creator><creator>Singh, Ram Chandra</creator><creator>Singh, Pramod K.</creator><general>Wiley Subscription Services, Inc</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope><orcidid>https://orcid.org/0000-0003-0670-5362</orcidid></search><sort><creationdate>202302</creationdate><title>DFT Calculations for Adsorption of Methylene Blue Dye on Neem (Azadirachta indica) Leaves</title><author>Singh, Pragya ; Kumar, Rajesh ; Rachna, Km ; Singh, N. 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| subjects | Adsorbates Adsorbents Adsorption Aquatic ecosystems Aquatic environment Azadirachta indica Azadirachtin Density functional theory DFT dye Dyes Leaves Mathematical analysis Methylene blue Neem neem leaves Quantum mechanics |
| title | DFT Calculations for Adsorption of Methylene Blue Dye on Neem (Azadirachta indica) Leaves |
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