Hello,
i am working on structure of co2 hydrates.These hydrates are formed at lower temperatures and at lower energy levels these will get stabilize.To find the lowest energy level i need to run molecular simulations. For that i need structural information of type S-I ( 5^12 6^2)i.e. tetradecahedron structure with 12 pentagonal faces and 2 hexagonal faces . I need to develop this structure with water as every vertex should represent an oxygen atom joined by hydrogen bond.
Is this the structure you are looking for: "clath3.pdb" (see the file attached)?
http://www1.lsbu.ac.uk/water/clathc.html
You will just need to fill the cavities with CO2 . . .
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Crystal lattice model of CO2 hydrate in a tetrakaidecahedral (5^12 6^2) cage arrangement, generated from methane clathrate models, was described by Martos-Villa et al. (2013):
http://www.sciencedirect.com/science/article/pii/S1093326313001186
thank u for your reply.yes iam looking for the same structure but i need to build it for simulation purpose . Is there any software to construct that structure? or any data information file available ? if there is any source please mention.
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