Theoretical investigation of the effects of large cage guest CF3Br and small cage guests CH4, CO2 and H2S on the stability of double clathrate hydrates

Authors : Zafer Maşlakcı

Pages : 451-462

Doi:10.17714/gumusfenbil.1627107

View : 43 | Download : 25

Publication Date : 2025-06-15

Article Type : Research Paper

Abstract :Guest-host interactions in double clathrate hydrates were investigated through computational molecular-level simulations. This approach focuses on important molecular properties of CF3Br clathrate hydrates that were not previously well-characterized. The aim of this study is to investigate the characteristics of guest-host interactions of the CF₃Br molecule in clathrate hydrate structures using quantum mechanical calculations. In the present study, a water cluster comprising small and large cages, referred to as the cluster, was used to mimic s-II clathrate hydrates. The s-II cluster was filled with CF3Br as the large cage (l-c) molecule and H2S, CO2, CH4 as the small cage (s-c) molecules. The 512+51264 cluster, containing a combination of l-c and s-c molecules, underwent energy optimization at the BLYP/6-31++G(d,p) level using Gaussian 16. As the molecular weight of the guest increased, the interaction between the guest and host molecules also increased for the 512+51264 cluster. The incorporation of CF₃Br into the large cage (l-c) strengthened the guest-host interactions, leading to greater structural stability. This highlights the potential of clathrate hydrates for applications in energy storage systems. The guest-host interactions of CF₃Br-containing double clathrate hydrates have been investigated at the molecular level for the first time, contributing to the development of the thermodynamic and kinetic properties of clathrate hydrates.
Keywords : CF3Br, Klatrat hidratlar, DFT, Çift kafes

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