Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better!
New approaches are allowing computer simulations to be compared quantitatively with experimental results, and they are also raising new questions about reactivity at mineral–water interfaces. Molecular simulations not only help us to understand experimental observations, they can also be used to tes...
| Main Authors: | , , |
|---|---|
| Format: | Journal Article |
| Published: |
the Mineralogical Society of America
2013
|
| Online Access: | http://hdl.handle.net/20.500.11937/27004 |
| _version_ | 1848752143396241408 |
|---|---|
| author | Stack, A. Gale, Julian Raiteri, Paolo |
| author_facet | Stack, A. Gale, Julian Raiteri, Paolo |
| author_sort | Stack, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | New approaches are allowing computer simulations to be compared quantitatively with experimental results, and they are also raising new questions about reactivity at mineral–water interfaces. Molecular simulations not only help us to understand experimental observations, they can also be used to test hypotheses about the properties of geochemical systems. These new approaches include rigorous calibration of simulation models against thermodynamic properties and atomic structure. They also encompass rare event theory methods that allow simulation of slow, complex mineral surface reactions. Here, we give an overview of how these techniques have been applied to simulate mineral–water interface structure, growth/dissolution mechanisms, and cluster formation. |
| first_indexed | 2025-11-14T08:03:56Z |
| format | Journal Article |
| id | curtin-20.500.11937-27004 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:03:56Z |
| publishDate | 2013 |
| publisher | the Mineralogical Society of America |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-270042017-09-13T16:08:47Z Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better! Stack, A. Gale, Julian Raiteri, Paolo New approaches are allowing computer simulations to be compared quantitatively with experimental results, and they are also raising new questions about reactivity at mineral–water interfaces. Molecular simulations not only help us to understand experimental observations, they can also be used to test hypotheses about the properties of geochemical systems. These new approaches include rigorous calibration of simulation models against thermodynamic properties and atomic structure. They also encompass rare event theory methods that allow simulation of slow, complex mineral surface reactions. Here, we give an overview of how these techniques have been applied to simulate mineral–water interface structure, growth/dissolution mechanisms, and cluster formation. 2013 Journal Article http://hdl.handle.net/20.500.11937/27004 10.2113/gselements.9.3.211 the Mineralogical Society of America fulltext |
| spellingShingle | Stack, A. Gale, Julian Raiteri, Paolo Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better! |
| title | Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better! |
| title_full | Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better! |
| title_fullStr | Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better! |
| title_full_unstemmed | Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better! |
| title_short | Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better! |
| title_sort | virtual probes of mineral–water interfaces: the more flops, the better! |
| url | http://hdl.handle.net/20.500.11937/27004 |