An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method
We have developed a method of calculating the solvation energy of a surface based on an implicit solvent model. This new model called COSMIC, is an extension of the established COSMO solvation approach and allows the technique to be applied to systems of any periodicity from finite molecules, throug...
| Main Authors: | , |
|---|---|
| Format: | Journal Article |
| Published: |
Taylor & Francis Ltd
2007
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/37099 |
| _version_ | 1848754953940631552 |
|---|---|
| author | Gale, Julian Rohl, Andrew |
| author_facet | Gale, Julian Rohl, Andrew |
| author_sort | Gale, Julian |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We have developed a method of calculating the solvation energy of a surface based on an implicit solvent model. This new model called COSMIC, is an extension of the established COSMO solvation approach and allows the technique to be applied to systems of any periodicity from finite molecules, through polymers and surfaces, to cavities of water within a bulk unit cell. As well as extending the scope of the COSMO technique, it also improves the numerical stability through removal of anumber of discontinuities in the potential energy surface. The COSMIC model has been applied to barium sulfate, where it was found to produce similar surface energies and configurations to the much more computationally expensive explicit molecular dynamics simulations. The calculated solvated morphology of barium sulfate was found to differ significantly to that calculated in vacuum with a reduced number of faces present. |
| first_indexed | 2025-11-14T08:48:36Z |
| format | Journal Article |
| id | curtin-20.500.11937-37099 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:48:36Z |
| publishDate | 2007 |
| publisher | Taylor & Francis Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-370992017-09-13T16:00:11Z An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method Gale, Julian Rohl, Andrew Statistical Mechanics Biochemistry Physical Chemistry Solvation Chemical Physics Barium sulfate Materials Chemistry Surface energy Simulation & Modeling COSMO We have developed a method of calculating the solvation energy of a surface based on an implicit solvent model. This new model called COSMIC, is an extension of the established COSMO solvation approach and allows the technique to be applied to systems of any periodicity from finite molecules, through polymers and surfaces, to cavities of water within a bulk unit cell. As well as extending the scope of the COSMO technique, it also improves the numerical stability through removal of anumber of discontinuities in the potential energy surface. The COSMIC model has been applied to barium sulfate, where it was found to produce similar surface energies and configurations to the much more computationally expensive explicit molecular dynamics simulations. The calculated solvated morphology of barium sulfate was found to differ significantly to that calculated in vacuum with a reduced number of faces present. 2007 Journal Article http://hdl.handle.net/20.500.11937/37099 10.1080/08927020701713902 Taylor & Francis Ltd restricted |
| spellingShingle | Statistical Mechanics Biochemistry Physical Chemistry Solvation Chemical Physics Barium sulfate Materials Chemistry Surface energy Simulation & Modeling COSMO Gale, Julian Rohl, Andrew An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method |
| title | An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method |
| title_full | An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method |
| title_fullStr | An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method |
| title_full_unstemmed | An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method |
| title_short | An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method |
| title_sort | efficient technique for the prediction of solvent-dependent morphology: the cosmic method |
| topic | Statistical Mechanics Biochemistry Physical Chemistry Solvation Chemical Physics Barium sulfate Materials Chemistry Surface energy Simulation & Modeling COSMO |
| url | http://hdl.handle.net/20.500.11937/37099 |