scholarly journals The formation and growth model of a CO 2 hydrate layer based on molecular dynamics

AIChE Journal ◽  
2021 ◽  
Author(s):  
Kota Honda ◽  
Rintaro Fujikawa ◽  
Xiao Ma ◽  
Norifumi Yamamoto ◽  
Kota Fujiwara ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Growth Model ◽  
Hydrate Layer

scholarly journals A formation and growth model of CO2 hydrate layer based on molecular dynamics

2020 ◽  
Author(s):  
Kota Honda ◽  
Rintaro Fujikawa ◽  
Xiao MA ◽  
Norifumi Yamamoto ◽  
Kota Fujiwara ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mass Transfer ◽  
Layer Thickness ◽  
Diffusion Coefficients ◽  
The Self ◽  
Dynamics Simulation ◽  
Dissolution Behavior ◽  
Transfer Coefficients ◽  
Hydrate Layer ◽  
Self Diffusion

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.

scholarly journals Development of a grain growth model for U3Si2 using experimental data, phase field simulation and molecular dynamics

2020 ◽  
Vol 532 ◽  
pp. 152069 ◽  
Author(s):  
Amani Cheniour ◽  
Michael R. Tonks ◽  
Bowen Gong ◽  
Tiankai Yao ◽  
Lingfeng He ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Grain Growth ◽  
Growth Model ◽  
Phase Field ◽  
Phase Field Simulation ◽  
Field Simulation ◽  
Data Phase ◽  
Grain Growth Model
Sign in / Sign up

Export Citation Format

Share Document