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- W2354087478 abstract "In previous work, the thermodynamic properties of an sI hydrate filled with CO2, CH4, and a mixture of the two has been studied[2] using semi-Grand Canonical Monte Carlo simulations. An empty hydrate lattice, with a specified amount of water molecules, was filled with CO2 and CH4 while maintaining constant volume and temperature. The Helmholtz energy difference between an occupied hydrate and an empty hydrate with isolated gas molecules was computed. Thus, a potential thermodynamic pathway for exchanging CH4 for CO2 hydrates was found. In that work, calculations for the Helmholtz energy associated with the formation of the empty hydrate structure were not reported. Now, we will present precisely those results[3]. In addition, we will report values for the Gibbs energy associated with this process. Those values are relevant for applications where one operates at a constant pressure, rather than at a constant volume. The kinetic aspects of the CO2 - CH4 exchange are also important. In order to establish a model of guest molecules swapping cages, we first investigate H2 molecules diffusing into empty cages in an sII hydrate. We expect the H2 molecules to have an easier time swapping cages, due to their smaller size. It will be necessary to introduce flaws in the hydrate lattice, by removing some water molecules[4]. A fraction of the hydrate is filled with H2, such that a gradient of the filling fraction arises along one of the axes. By artificially maintaining this gradient, we will obtain a flow along the direction of the gradient. By calculating the average flow for different gradients, we can thus establish the diffusion constant for one total fractional filling. With the model for cage swapping established, we consider pure CO2 and CH4 diffusing in an otherwise empty lattice. We then consider a mixture of CO2 and CH4. Results from these simulations will be presented." @default.
- W2354087478 created "2016-06-24" @default.
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- W2354087478 date "2013-01-01" @default.
- W2354087478 modified "2023-09-24" @default.
- W2354087478 title "THERMODYNAMIC STABILITY AND KINETIC ASPECTS OF CH4 - CO2 HYDRATE EXCHANGE" @default.
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- W2354087478 hasPublicationYear "2013" @default.
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