A formation and growth model of CO2 hydrate layer based on molecular
dynamics
- Kota Honda,
- Rintaro Fujikawa,
- Xiao MA,
- Norifumi Yamamoto,
- Kota Fujiwara,
- Akiko Kaneko,
- Yutaka Abe
Abstract
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 2021Submission Checks Completed
18 Apr 2021Assigned to Editor
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