Free energy landscapes for homogeneous nucleation of ice for a monatomic water model.
We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to determine the nucleation free energy barrier. We find the Gibbs e...
| Главные авторы: | , |
|---|---|
| Формат: | Journal article |
| Язык: | English |
| Опубликовано: |
American Institute of Physics
2012
|
| _version_ | 1826276252657385472 |
|---|---|
| author | Reinhardt, A Doye, J |
| author_facet | Reinhardt, A Doye, J |
| author_sort | Reinhardt, A |
| collection | OXFORD |
| description | We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to determine the nucleation free energy barrier. We find the Gibbs energy profile to be relatively consistent with that predicted by classical nucleation theory; the free energy barrier to nucleation was determined to be ~18 k(B)T and the critical nucleus comprised ~85 ice particles. Growth from the supercooled liquid gives clusters that are predominantly cubic, whilst starting with a pre-formed subcritical nucleus of cubic or hexagonal ice results in the growth of predominantly that phase of ice only. |
| first_indexed | 2024-03-06T23:11:10Z |
| format | Journal article |
| id | oxford-uuid:6584d94b-7868-4e5b-ab0e-c84e587e7bdc |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T23:11:10Z |
| publishDate | 2012 |
| publisher | American Institute of Physics |
| record_format | dspace |
| spelling | oxford-uuid:6584d94b-7868-4e5b-ab0e-c84e587e7bdc2022-03-26T18:26:00ZFree energy landscapes for homogeneous nucleation of ice for a monatomic water model.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:6584d94b-7868-4e5b-ab0e-c84e587e7bdcEnglishSymplectic Elements at OxfordAmerican Institute of Physics2012Reinhardt, ADoye, JWe simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to determine the nucleation free energy barrier. We find the Gibbs energy profile to be relatively consistent with that predicted by classical nucleation theory; the free energy barrier to nucleation was determined to be ~18 k(B)T and the critical nucleus comprised ~85 ice particles. Growth from the supercooled liquid gives clusters that are predominantly cubic, whilst starting with a pre-formed subcritical nucleus of cubic or hexagonal ice results in the growth of predominantly that phase of ice only. |
| spellingShingle | Reinhardt, A Doye, J Free energy landscapes for homogeneous nucleation of ice for a monatomic water model. |
| title | Free energy landscapes for homogeneous nucleation of ice for a monatomic water model. |
| title_full | Free energy landscapes for homogeneous nucleation of ice for a monatomic water model. |
| title_fullStr | Free energy landscapes for homogeneous nucleation of ice for a monatomic water model. |
| title_full_unstemmed | Free energy landscapes for homogeneous nucleation of ice for a monatomic water model. |
| title_short | Free energy landscapes for homogeneous nucleation of ice for a monatomic water model. |
| title_sort | free energy landscapes for homogeneous nucleation of ice for a monatomic water model |
| work_keys_str_mv | AT reinhardta freeenergylandscapesforhomogeneousnucleationoficeforamonatomicwatermodel AT doyej freeenergylandscapesforhomogeneousnucleationoficeforamonatomicwatermodel |