Hydrate-based technologies for CO 2 capture and storage or utilization (CCSU) have been perceived as a novel and effective option to arrest increasing concentrations of CO 2 in the atmosphere. In this regard, structure-H (sH) of the clathrate hydrates in terms of the operating conditions and storage capacity would be a proper alternative. In addition, the utilization of organic amino acids is able to improve the features of CO 2 hydrate-based approaches. However, the microscopic influences of such components on CO 2 sH hydrates are mostly unexplored, and the effects of associated gas species as well as sH large guests at the molecular level still need to be studied. This work investigates the stability and dissociation of CO 2 sH hydrates in the existence of CH 4 , N 2 , H 2 , amino acids, and various large molecular guest substances via classical molecular dynamics (MD) simulations. Results reveal that the hydroxyl of amino acids, by attaching to the surrounding water molecules of the sH hydrate, weakens the hydrogen bonds of the water molecules in the sH clathrate. Also, the effects of such a physical approach are relevant to the operating conditions. Unlike CH 4 and N 2 , the presence of H 2 molecules significantly induces the mobility of molecules in the clathrate network, which was even intensified when double cage occupancy for H 2 molecules was considered. This may be due to the significantly lower molecular weight of this molecule in comparison with either CH 4 or N 2 . Moreover, in comparison to full occupation, the partial occupancy of small cages can contribute to the distribution of water molecules in the sH clathrate hydrate. Among investigated sH hydrate formers, adamantane and 1,1-dimethyl cyclohexane were identified as the most stable sH hydrates, which suggests that the cyclic hydrocarbons with larger carbon numbers may help large cages remain integrated.