Microscopic Distribution of Quaternary Ammonium Salt Organic Modifiers in the Interlayer Space of Montmorillonite: Molecular Simulation Study.
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| Title: | Microscopic Distribution of Quaternary Ammonium Salt Organic Modifiers in the Interlayer Space of Montmorillonite: Molecular Simulation Study. |
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| Authors: | Yu, Wenxi1 (AUTHOR), Yi, Xijian1,2 (AUTHOR), Yan, Jianwei2,3 (AUTHOR) jianwei@mail.ustc.edu.cn, Cheng, Juan1,3 (AUTHOR), Ou, Siyu1,2 (AUTHOR), Xue, Qiong1,3 (AUTHOR) |
| Source: | Materials (1996-1944). May2025, Vol. 18 Issue 10, p2338. 15p. |
| Subjects: | Unit cell, Quaternary ammonium salts, Molecular dynamics, Hydrogen bonding interactions, Morphology |
| Abstract: | This study employs molecular dynamics simulations to construct designed unit cells of organic montmorillonite (OMMT) modified with four types of quaternary ammonium salts. The effects of modifier type and quantity on the basal spacing of montmorillonite (MMT) were analyzed. Molecular motion, morphology, interaction energy (Eint), and hydrogen bonding interactions were investigated to elucidate the molecular-level mechanisms between modifiers and MMT. The results indicate that the organic modification of MMT proceeds in three distinct stages: the filled stage, saturated stage, and supersaturated stage. During the filled stage, the basal spacing remains largely unchanged while Eint increases rapidly. In the saturated stage, the basal spacing expands as the growth rate of Eint slows. In the supersaturated stage, the basal spacing continues to increase while Eint stabilizes. The transition from the filled to saturated stage is governed by the van der Waals space occupied by the modifiers. Within the MMT interlayer, the modifiers adopt a bilayer morphology, with the nitrogen atom heads adhering to the MMT surfaces and the tails self-assembling. These findings provide theoretical insights into the basal spacing expansion and organic modification mechanisms of MMT, thereby facilitating improved material compatibility. [ABSTRACT FROM AUTHOR] |
| Copyright of Materials (1996-1944) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 185475311 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Microscopic Distribution of Quaternary Ammonium Salt Organic Modifiers in the Interlayer Space of Montmorillonite: Molecular Simulation Study. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Yu%2C+Wenxi%22">Yu, Wenxi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yi%2C+Xijian%22">Yi, Xijian</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yan%2C+Jianwei%22">Yan, Jianwei</searchLink><relatesTo>2,3</relatesTo> (AUTHOR)<i> jianwei@mail.ustc.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Cheng%2C+Juan%22">Cheng, Juan</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ou%2C+Siyu%22">Ou, Siyu</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xue%2C+Qiong%22">Xue, Qiong</searchLink><relatesTo>1,3</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Materials+%281996-1944%29%22">Materials (1996-1944)</searchLink>. May2025, Vol. 18 Issue 10, p2338. 15p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Unit+cell%22">Unit cell</searchLink><br /><searchLink fieldCode="DE" term="%22Quaternary+ammonium+salts%22">Quaternary ammonium salts</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding+interactions%22">Hydrogen bonding interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Morphology%22">Morphology</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: This study employs molecular dynamics simulations to construct designed unit cells of organic montmorillonite (OMMT) modified with four types of quaternary ammonium salts. The effects of modifier type and quantity on the basal spacing of montmorillonite (MMT) were analyzed. Molecular motion, morphology, interaction energy (Eint), and hydrogen bonding interactions were investigated to elucidate the molecular-level mechanisms between modifiers and MMT. The results indicate that the organic modification of MMT proceeds in three distinct stages: the filled stage, saturated stage, and supersaturated stage. During the filled stage, the basal spacing remains largely unchanged while Eint increases rapidly. In the saturated stage, the basal spacing expands as the growth rate of Eint slows. In the supersaturated stage, the basal spacing continues to increase while Eint stabilizes. The transition from the filled to saturated stage is governed by the van der Waals space occupied by the modifiers. Within the MMT interlayer, the modifiers adopt a bilayer morphology, with the nitrogen atom heads adhering to the MMT surfaces and the tails self-assembling. These findings provide theoretical insights into the basal spacing expansion and organic modification mechanisms of MMT, thereby facilitating improved material compatibility. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Materials (1996-1944) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.3390/ma18102338 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 15 StartPage: 2338 Subjects: – SubjectFull: Unit cell Type: general – SubjectFull: Quaternary ammonium salts Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Hydrogen bonding interactions Type: general – SubjectFull: Morphology Type: general Titles: – TitleFull: Microscopic Distribution of Quaternary Ammonium Salt Organic Modifiers in the Interlayer Space of Montmorillonite: Molecular Simulation Study. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Yu, Wenxi – PersonEntity: Name: NameFull: Yi, Xijian – PersonEntity: Name: NameFull: Yan, Jianwei – PersonEntity: Name: NameFull: Cheng, Juan – PersonEntity: Name: NameFull: Ou, Siyu – PersonEntity: Name: NameFull: Xue, Qiong IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 05 Text: May2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 19961944 Numbering: – Type: volume Value: 18 – Type: issue Value: 10 Titles: – TitleFull: Materials (1996-1944) Type: main |
| ResultId | 1 |
