Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces
Heterogeneous nucleation of metal oxyhydroxides on mineral surfaces is key to environmentally relevant crystal growth and dissolution, but the cation dimerization steps remain largely unexplored. Here, the authors use ab initio molecular dynamics calculations to examine the coordination structure of...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2022-06-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-022-00688-2 |
| _version_ | 1811328791489806336 |
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| author | Kevin Leung Jeffery A. Greathouse |
| author_facet | Kevin Leung Jeffery A. Greathouse |
| author_sort | Kevin Leung |
| collection | DOAJ |
| description | Heterogeneous nucleation of metal oxyhydroxides on mineral surfaces is key to environmentally relevant crystal growth and dissolution, but the cation dimerization steps remain largely unexplored. Here, the authors use ab initio molecular dynamics calculations to examine the coordination structure of hydroxide-bridged Cu(II) dimers, and the free energy changes associated with Cu(II) dimerization on silica surfaces. |
| first_indexed | 2024-04-13T15:31:15Z |
| format | Article |
| id | doaj.art-ad6df5fd70cd4f1bb7b768763e6bb68d |
| institution | Directory Open Access Journal |
| issn | 2399-3669 |
| language | English |
| last_indexed | 2024-04-13T15:31:15Z |
| publishDate | 2022-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Chemistry |
| spelling | doaj.art-ad6df5fd70cd4f1bb7b768763e6bb68d2022-12-22T02:41:22ZengNature PortfolioCommunications Chemistry2399-36692022-06-01511810.1038/s42004-022-00688-2Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfacesKevin Leung0Jeffery A. Greathouse1Sandia National Laboratories, MS 1415Sandia National Laboratories, MS 1415Heterogeneous nucleation of metal oxyhydroxides on mineral surfaces is key to environmentally relevant crystal growth and dissolution, but the cation dimerization steps remain largely unexplored. Here, the authors use ab initio molecular dynamics calculations to examine the coordination structure of hydroxide-bridged Cu(II) dimers, and the free energy changes associated with Cu(II) dimerization on silica surfaces.https://doi.org/10.1038/s42004-022-00688-2 |
| spellingShingle | Kevin Leung Jeffery A. Greathouse Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces Communications Chemistry |
| title | Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces |
| title_full | Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces |
| title_fullStr | Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces |
| title_full_unstemmed | Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces |
| title_short | Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces |
| title_sort | ab initio molecular dynamics free energy study of enhanced copper ii dimerization on mineral surfaces |
| url | https://doi.org/10.1038/s42004-022-00688-2 |
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