Molecular Dynamics Simulation on Carbon Dioxide Hydrate Formation

Fossil energy reserves continue to be in decline, leading to the energy crisis, and the global warming caused by CO2 and other greenhouse gases is also more and more serious. By using CO2 to replace CH4 can either exploit natural gas and storage CO2, realizing the unity of the energy and environment protection. As part of replacement process, the formation process of CO2 hydrate is very important. The mechanism of formation process of CO2 hydrate is of great significance for deep understanding of displacement process. Based on the molecular dynamics simulation, the CO2 hydrate formation model was established to observe the movement of H2O molecules and CO2 molecules in different systems with different initial conditions. The mechanism of CO2 hydrate formation and the variations of relevant parameters were discussed as well. (C) 2019 The Authors. Published by Elsevier Ltd.