A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle
We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties, such as the energies of interaction and the forma...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-01-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/12/2/780 |
| _version_ | 1797496035236380672 |
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| author | Dáire O’Carroll Niall J. English |
| author_facet | Dáire O’Carroll Niall J. English |
| author_sort | Dáire O’Carroll |
| collection | DOAJ |
| description | We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties, such as the energies of interaction and the formation of water layers at the surface, and compare them to the observed behaviour reported elsewhere. The high degree of agreement between our simulation and other sources, and the additional information gained from employing this methodology, highlights the oft-overlooked viability of DFTB-based methods for electronic structure calculations of large systems. |
| first_indexed | 2024-03-10T01:57:58Z |
| format | Article |
| id | doaj.art-858c4b00d5a542c4adf0632c29e98540 |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T01:57:58Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-858c4b00d5a542c4adf0632c29e985402023-11-23T12:52:37ZengMDPI AGApplied Sciences2076-34172022-01-0112278010.3390/app12020780A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase NanoparticleDáire O’Carroll0Niall J. English1UCD School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, D04 V1W8 Dublin, IrelandUCD School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, D04 V1W8 Dublin, IrelandWe performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties, such as the energies of interaction and the formation of water layers at the surface, and compare them to the observed behaviour reported elsewhere. The high degree of agreement between our simulation and other sources, and the additional information gained from employing this methodology, highlights the oft-overlooked viability of DFTB-based methods for electronic structure calculations of large systems.https://www.mdpi.com/2076-3417/12/2/780molecular simulationdensity functional theorymetal oxide catalysis |
| spellingShingle | Dáire O’Carroll Niall J. English A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle Applied Sciences molecular simulation density functional theory metal oxide catalysis |
| title | A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle |
| title_full | A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle |
| title_fullStr | A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle |
| title_full_unstemmed | A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle |
| title_short | A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle |
| title_sort | dftb based molecular dynamics investigation of an explicitly solvated anatase nanoparticle |
| topic | molecular simulation density functional theory metal oxide catalysis |
| url | https://www.mdpi.com/2076-3417/12/2/780 |
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