Molecular Dynamic Simulation for Studying Stability of Structure I CO2 Clathrate-Hydrate

Environmentally, CO2 removal in form of CO2 hydrate in the ocean is one possibility of reducing the atmospheric concentrations of this greenhouse gas and assist in diminishing global warming.Considering the importance of CO2 hydrates, this paper focuses on molecular dynamics (MD)simulations of structure I CO2 hydrate. The goal is to study the stability of the clathrate at different temperatures. For achieving this purpose, energetic and structural properties are calculated.Equilibrium MD simulations are carried out to study the properties of fully occupied CO2clathrate-hydrate at 260, 270, 280, and 290 K using CVFF force field. A mixture of water and CO2 placed in a cubic cell is used as a model system to simulate the CO2 clathrate hydrate at 5 MPa during total simulation time of 200 ps. The cell parameters, stablization energies as well as radialdistribution functions are computed. The obtained results at different temperatures indicate the hydrate stablility at low temperatures up to 280 K. Moreover, stablization energy outcomes reveals that CO2 hydrate is more stable than the empty clathrate

Keywords:

Molecular dynamic simulation , CO2 hydrate , Thermodynamic properties