Molecular Dynamics Simulation of CO2 Hydrate Growth and Intermolecular Weak Interaction Analysis

Comprehensive Review and Perspectives of CO2 Hydrate Storage in Subseafloor Saline Sediments: Formation, Stability, and Optimization Strategies

“…250,257 The F4 order parameter represents alterations in the structural characteristics among water molecules during hydrate formation, offering insights into the proximity of the hydrogen bonding network to the crystal structure. 250,258 This parameter can be determined analytically by computing the dihedral angle formed by two neighboring water molecules within the system, as specified in eq 1. 250 The mean F4 order parameter values for water molecules in hydrate, liquid water, and ice are recorded as 0.7, − 0.04, and −0.4, respectively.…”

“…CO 2 hydrate structural analyses, including examining F4 order parameters, mean square displacement (MSD), and hydrate cages, provide detailed insights into the system’s molecular structure and dynamics changes in electrical heating systems. , The F4 order parameter represents alterations in the structural characteristics among water molecules during hydrate formation, offering insights into the proximity of the hydrogen bonding network to the crystal structure. , This parameter can be determined analytically by computing the dihedral angle formed by two neighboring water molecules within the system, as specified in eq . The mean F4 order parameter values for water molecules in hydrate, liquid water, and ice are recorded as 0.7, – 0.04, and −0.4, respectively. , The positive value for hydrate indicates a stronger correlation between water molecules than liquid water, while the negative values for liquid water and ice suggest weaker correlations. , These values align with the expected behavior of water molecules in different phases.…”