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Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics
[Image: see text] We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. Phys. Rev. Lett.2021, 126, 13680333861101] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a c...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933428/ https://www.ncbi.nlm.nih.gov/pubmed/36705611 http://dx.doi.org/10.1021/acs.jctc.2c00959 |
| _version_ | 1784889675363647488 |
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| author | Deißenbeck, Florian Wippermann, Stefan |
| author_facet | Deißenbeck, Florian Wippermann, Stefan |
| author_sort | Deißenbeck, Florian |
| collection | PubMed |
| description | [Image: see text] We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. Phys. Rev. Lett.2021, 126, 13680333861101] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles. |
| format | Online Article Text |
| id | pubmed-9933428 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2023 |
| publisher | American Chemical Society |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-99334282023-02-17 Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics Deißenbeck, Florian Wippermann, Stefan J Chem Theory Comput [Image: see text] We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. Phys. Rev. Lett.2021, 126, 13680333861101] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles. American Chemical Society 2023-01-27 /pmc/articles/PMC9933428/ /pubmed/36705611 http://dx.doi.org/10.1021/acs.jctc.2c00959 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
| spellingShingle | Deißenbeck, Florian Wippermann, Stefan Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics |
| title | Dielectric Properties
of Nanoconfined Water from Ab Initio Thermopotentiostat
Molecular Dynamics |
| title_full | Dielectric Properties
of Nanoconfined Water from Ab Initio Thermopotentiostat
Molecular Dynamics |
| title_fullStr | Dielectric Properties
of Nanoconfined Water from Ab Initio Thermopotentiostat
Molecular Dynamics |
| title_full_unstemmed | Dielectric Properties
of Nanoconfined Water from Ab Initio Thermopotentiostat
Molecular Dynamics |
| title_short | Dielectric Properties
of Nanoconfined Water from Ab Initio Thermopotentiostat
Molecular Dynamics |
| title_sort | dielectric properties
of nanoconfined water from ab initio thermopotentiostat
molecular dynamics |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933428/ https://www.ncbi.nlm.nih.gov/pubmed/36705611 http://dx.doi.org/10.1021/acs.jctc.2c00959 |
| work_keys_str_mv | AT deißenbeckflorian dielectricpropertiesofnanoconfinedwaterfromabinitiothermopotentiostatmoleculardynamics AT wippermannstefan dielectricpropertiesofnanoconfinedwaterfromabinitiothermopotentiostatmoleculardynamics |