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Computer simulation of the homogeneous nucleation of ice

Abstract:

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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Institution:
University of Oxford
Oxford college:
St Catherine's College
Department:
Mathematical,Physical & Life Sciences Division - Chemistry - Physical and Theoretical Chemistry Laboratory

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Role:
Supervisor
Publication date:
2013
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
Oxford University, UK
URN:
uuid:9ec0828b-df99-42e1-8694-14786d7578b9
Local pid:
ora:6919

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