Phase field modeling of CH4hydrate conversion into CO2 hydrate in the presence of liquid CO2
文献信息
B. Kvamme
We present phase field simulations to estimate the conversion rate of CH4 hydrate to CO2 hydrate in the presence of liquid CO2 under conditions typical for underwater gas hydrate reservoirs. In the computations, all model parameters are evaluated from physical properties taken from experiment or molecular dynamics simulations. It has been found that hydrate conversion is a diffusion controlled process, as after a short transient, the displacement of the conversion front scales with t1/2. Assuming a diffusion coefficient of Ds = 1.1 Ć 10ā11 m2 sā1 in the hydrate phase, the predicted time dependent conversion rate is in reasonable agreement with results from magnetic resonance imaging experiments. This value of the diffusion coefficient is higher than expected for the bulk hydrate phase, probably due to liquid inclusions remaining in the porous sample used in the experiment.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














