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A formation and growth model of CO2 hydrate layer based on molecular dynamics
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  • Kota Honda,
  • Rintaro Fujikawa,
  • Xiao MA,
  • Norifumi Yamamoto,
  • Kota Fujiwara,
  • Akiko Kaneko,
  • Yutaka Abe
Kota Honda
University of Tsukuba

Corresponding Author:[email protected]

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Rintaro Fujikawa
University of Tsukuba
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Xiao MA
University ot Tsukuba
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Norifumi Yamamoto
Chiba Institute of Technology
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Kota Fujiwara
University of Tsukuba
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Akiko Kaneko
University of Tsukuba
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Yutaka Abe
University of Tsukuba
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This study develops a model to predict the CO2 hydrate layer thickness. As to achieve this, we need the mass transfer coefficients at the interface between water phase and CO2 hydrate layer and the diffusion coefficients in CO2 hydrate. Firstly, we conducted the visualization experiment of CO2 hydrate layer dissolution behavior. From the experiment, we obtain the mass transfer coefficient on the CO2 hydrate layer. The experimental results show good agreement with the existing empirical equation. Secondly, we conducted the molecular dynamics simulation of CO2 hydrate to obtain the self-diffusion coefficients of CO2 and H2O molecules. As to calculate the self-diffusion coefficients, we identified inter-cage hopping and intra-cage movement of molecules based on each molecule travel distance. Finally, the results indicate that the kinetic model we proposed reproduce the layer thickness on the order.
22 Dec 2020Submitted to AIChE Journal
26 Dec 2020Submission Checks Completed
26 Dec 2020Assigned to Editor
29 Dec 2020Reviewer(s) Assigned
03 Mar 2021Editorial Decision: Revise Major
12 Apr 20211st Revision Received
18 Apr 2021Assigned to Editor
18 Apr 2021Submission Checks Completed
19 Apr 2021Reviewer(s) Assigned
01 Jun 2021Editorial Decision: Revise Major
14 Jul 20212nd Revision Received
14 Jul 2021Submission Checks Completed
14 Jul 2021Assigned to Editor
15 Jul 2021Reviewer(s) Assigned
08 Aug 2021Editorial Decision: Accept