A MICROSCOPIC VIEW OF THE CRYSTAL GROWTH OF GAS HYDRATES ...
In this paper we will discuss the first successful molecular simulation studies exploring the statesteady crystal growth of sI and sII methane hydrates. Since the molecular modeling of the crystal growth of gas hydrates has proven in the past to be very challenging, we will provide a brief overview...
| Main Authors: | , |
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| Format: | Text |
| Language: | English |
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The University of British Columbia
2016
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| Online Access: | https://dx.doi.org/10.14288/1.0041019 https://doi.library.ubc.ca/10.14288/1.0041019 |
| Summary: | In this paper we will discuss the first successful molecular simulation studies exploring the statesteady crystal growth of sI and sII methane hydrates. Since the molecular modeling of the crystal growth of gas hydrates has proven in the past to be very challenging, we will provide a brief overview of the simulation framework we have utilized to achieve heterogeneous growth within timescales accessible to simulation. We will probe key issues concerning the nature of the solid/liquid interface for a variety of methane hydrate systems and will make important comparisons between various properties. For example, the interface demonstrates a strong affinity for methane molecules and we find a strong tendency for water molecules to organize into cages around methane at the growing interface. The dynamical nature of the interface and its microfaceted features will be shown to be crucial in the characterization of the interface. In addition to the small and large cages characteristic of sI and sII hydrates, water ... |
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