Calculation of Heat Capacity of Clathrate Hydrate by Molecular Dynamics Simulations

In this work, molecular dynamics simulation (MD) was conducted using the combination of two force fields (GAFF and TIP4P/ice) to evaluate the constant-volume heat capacity and constant-pressure heat capacity of Trimethylene oxide (TMO), Ethylene oxide (EO) and Formaldehyde (FA) in structure I clathrate hydrate at temperature range 50-250 K. Temperature dependent of enthalpy (ENPT) and total internal energy (ENVT) were obtained for TMO, EO and FA in sI hydrate from MD simulation using NPT and NVT ensembles. The heat capacity of EO hydrate compared with the corresponding experimental values. The guest molecules are different in size, nature and ability formation of guest-host hydrogen bonding. These computational results show that there is a meaning relation between guest-host interaction and specific heat capacity.