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http://hdl.handle.net/10603/325084
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DC Field | Value | Language |
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dc.coverage.spatial | ||
dc.date.accessioned | 2021-05-11T06:56:19Z | - |
dc.date.available | 2021-05-11T06:56:19Z | - |
dc.identifier.uri | http://hdl.handle.net/10603/325084 | - |
dc.description.abstract | In this thesis, we have employed molecular dynamics simulations and enhanced sampling free energy methods to elucidate the atomistic details of the structure and dynamics of H2O/CO2, antibiotics, and NOM at clay interfaces. In Chapter 3 and 4, we have studied the structure, dynamics, and energetics of H2O/CO2 in smectite clay interlayers. The role of charge balancing cations in the adsorption of CO2 at mineral-water interfaces is discussed in Chapter 5. In Chapter 6, we have derived force field parameters for antibiotic drug molecules and modeled drug-clay composites using newly generated force field parameters. The interactions of different functional groups of NOM, their structure, orientation and affinity towards cations, in clay-water interlayers are discussed in Chapter 7 newline | |
dc.format.extent | ||
dc.language | English | |
dc.relation | ||
dc.rights | university | |
dc.title | Atomistic Simulation of Fluids and Environmental Contaminants Confined at Clay Mineral Water Interfaces | |
dc.title.alternative | ||
dc.creator.researcher | K Mohan Maruthi Sena | |
dc.subject.keyword | Computer Science | |
dc.subject.keyword | Computer Science Information Systems | |
dc.subject.keyword | Engineering and Technology | |
dc.description.note | ||
dc.contributor.guide | Marimuthu Krishnan | |
dc.publisher.place | Hyderabad | |
dc.publisher.university | International Institute of Information Technology, Hyderabad | |
dc.publisher.institution | Computational Natural Sciences | |
dc.date.registered | 2011 | |
dc.date.completed | 2018 | |
dc.date.awarded | 2018 | |
dc.format.dimensions | ||
dc.format.accompanyingmaterial | None | |
dc.source.university | University | |
dc.type.degree | Ph.D. | |
Appears in Departments: | Computational Natural Sciences |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
01_title.pdf | Attached File | 99.05 kB | Adobe PDF | View/Open |
02_certificates.pdf.pdf | 84.7 kB | Adobe PDF | View/Open | |
03_acknowledgements.pdf.pdf | 331.11 kB | Adobe PDF | View/Open | |
05_list_of__tables_figures.pdf | 1.04 MB | Adobe PDF | View/Open | |
06_chapter_1.pdf.pdf | 3.38 MB | Adobe PDF | View/Open | |
08_chapter_3.pdf.pdf | 7.47 MB | Adobe PDF | View/Open | |
09_chapter_4.pdf.pdf | 10.05 MB | Adobe PDF | View/Open | |
10_chapter_5.pdf.pdf | 14.58 MB | Adobe PDF | View/Open | |
11_chapter_6.pdf.pdf | 7.72 MB | Adobe PDF | View/Open | |
12_chapter_7.pdf.pdf | 5.36 MB | Adobe PDF | View/Open | |
13_references.pdf.pdf | 4.53 MB | Adobe PDF | View/Open | |
80_recommendation.pdf | 3.52 MB | Adobe PDF | View/Open |
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