Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface
© 2017 American Chemical Society. Control of molecular self-Assembly at solid- liquid interfaces is challenging due to the complex interplay between molecule-molecule, molecule-surface, molecule- solvent, surface-solvent, and solvent-solvent interactions. Here, we use in-situ dynamic atomic force mi...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
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American Chemical Society
2017
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| Online Access: | http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/58477 |
| _version_ | 1848760270323712000 |
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| author | Nalbach, M. Raiteri, Paolo Klassen, S. Schäfer, S. Gale, J. Bechstein, R. Kühnle, A. |
| author_facet | Nalbach, M. Raiteri, Paolo Klassen, S. Schäfer, S. Gale, J. Bechstein, R. Kühnle, A. |
| author_sort | Nalbach, M. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | © 2017 American Chemical Society. Control of molecular self-Assembly at solid- liquid interfaces is challenging due to the complex interplay between molecule-molecule, molecule-surface, molecule- solvent, surface-solvent, and solvent-solvent interactions. Here, we use in-situ dynamic atomic force microscopy to study the self-Assembly of Benzopurpurine 4B into oblong islands with a highly ordered inner structure yet incommensurate with the underlying calcite (10.4) surface. Molecular dynamics and free energy calculations provide insights by showing that Benzopurpurine 4B molecules do not anchor to the surface directly but instead assemble on top of the second hydration layer. This seemingly peculiar behavior was the n rationalized by considering that hydrophobic molecules placed atop the second water layer cause the least distortion to the existing hydration structure. Further experiments for the adsorption of Benzopurpurine 4B on other minerals indicate that the specific interfacial water structure on calcite is decisive for rationalizing the self-Assembly of Benzopurpurine 4B in this system. |
| first_indexed | 2025-11-14T10:13:06Z |
| format | Journal Article |
| id | curtin-20.500.11937-58477 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T10:13:06Z |
| publishDate | 2017 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-584772022-10-26T08:26:50Z Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface Nalbach, M. Raiteri, Paolo Klassen, S. Schäfer, S. Gale, J. Bechstein, R. Kühnle, A. © 2017 American Chemical Society. Control of molecular self-Assembly at solid- liquid interfaces is challenging due to the complex interplay between molecule-molecule, molecule-surface, molecule- solvent, surface-solvent, and solvent-solvent interactions. Here, we use in-situ dynamic atomic force microscopy to study the self-Assembly of Benzopurpurine 4B into oblong islands with a highly ordered inner structure yet incommensurate with the underlying calcite (10.4) surface. Molecular dynamics and free energy calculations provide insights by showing that Benzopurpurine 4B molecules do not anchor to the surface directly but instead assemble on top of the second hydration layer. This seemingly peculiar behavior was the n rationalized by considering that hydrophobic molecules placed atop the second water layer cause the least distortion to the existing hydration structure. Further experiments for the adsorption of Benzopurpurine 4B on other minerals indicate that the specific interfacial water structure on calcite is decisive for rationalizing the self-Assembly of Benzopurpurine 4B in this system. 2017 Journal Article http://hdl.handle.net/20.500.11937/58477 10.1021/acs.jpcc.7b09825 http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/FT130100463 American Chemical Society restricted |
| spellingShingle | Nalbach, M. Raiteri, Paolo Klassen, S. Schäfer, S. Gale, J. Bechstein, R. Kühnle, A. Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface |
| title | Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface |
| title_full | Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface |
| title_fullStr | Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface |
| title_full_unstemmed | Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface |
| title_short | Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface |
| title_sort | where is the most hydrophobic region? benzopurpurine self-assembly at the calcite-water interface |
| url | http://purl.org/au-research/grants/arc/DP160100677 http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/58477 |