Thesis
Computer simulation of the homogeneous nucleation of ice
- Abstract:
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In this work, we wish to determine the free energy landscape and the nucleation rate associated with the process of homogeneous ice nucleation. To do this, we simulate the homogeneous nucleation of ice with the mW monatomic model of water and with all-atom models of water using primarily the umbrella sampling rare event method. We find that the use of the mW model of water, which has simpler dynamics compared to all-atom models of water, but is nevertheless surprisingly good at reproducing...
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(pdf, 9.9MB)
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- Publisher copy:
- 10.1063/1.4766362
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Funding
+ Engineering and Physical Sciences Research Council
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Funding agency for:
Reinhardt, A
Bibliographic Details
- Publication date:
- 2013
- Type of award:
- DPhil
- Level of award:
- Doctoral
- Awarding institution:
- Oxford University, UK
- DOI:
Item Description
- Language:
- English
- Keywords:
- Subjects:
- UUID:
-
uuid:9ec0828b-df99-42e1-8694-14786d7578b9
- Local pid:
- ora:6919
- Deposit date:
- 2013-06-24
Related Items
Terms of use
- Copyright holder:
- Reinhardt, A
- Copyright date:
- 2013
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