Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution
The growth of urea crystals from water and methanol solutions has been studied with kinetic Monte Carlo simulations. Parameters for the simulations were derived from atomistic molecular dynamics simulations of the growth and dissolution of urea from water and methanol solutions. This approach allows...
| Main Authors: | , |
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| Format: | Journal Article |
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Elsevier Science BV
2006
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| Online Access: | http://hdl.handle.net/20.500.11937/11522 |
| _version_ | 1848747828724105216 |
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| author | Piana, Stefano Gale, Julian |
| author_facet | Piana, Stefano Gale, Julian |
| author_sort | Piana, Stefano |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The growth of urea crystals from water and methanol solutions has been studied with kinetic Monte Carlo simulations. Parameters for the simulations were derived from atomistic molecular dynamics simulations of the growth and dissolution of urea from water and methanol solutions. This approach allows the effect of solvation on the growth and dissolution kinetics to be fully included while extending the size of the simulation to the micrometre length scale and millisecond timescale. |
| first_indexed | 2025-11-14T06:55:21Z |
| format | Journal Article |
| id | curtin-20.500.11937-11522 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:55:21Z |
| publishDate | 2006 |
| publisher | Elsevier Science BV |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-115222018-09-25T02:45:03Z Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution Piana, Stefano Gale, Julian A1.computer simulation B1. Organic compounds A1. Nucleation A2. Growth from solutions The growth of urea crystals from water and methanol solutions has been studied with kinetic Monte Carlo simulations. Parameters for the simulations were derived from atomistic molecular dynamics simulations of the growth and dissolution of urea from water and methanol solutions. This approach allows the effect of solvation on the growth and dissolution kinetics to be fully included while extending the size of the simulation to the micrometre length scale and millisecond timescale. 2006 Journal Article http://hdl.handle.net/20.500.11937/11522 10.1016/j.jcrysgro.2006.05.020 Elsevier Science BV fulltext |
| spellingShingle | A1.computer simulation B1. Organic compounds A1. Nucleation A2. Growth from solutions Piana, Stefano Gale, Julian Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution |
| title | Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution |
| title_full | Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution |
| title_fullStr | Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution |
| title_full_unstemmed | Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution |
| title_short | Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution |
| title_sort | three-dimensional kinetic monte carlo simulation of crystal growth from solution |
| topic | A1.computer simulation B1. Organic compounds A1. Nucleation A2. Growth from solutions |
| url | http://hdl.handle.net/20.500.11937/11522 |