Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest-Lattice Energies, Crystal Structure, and Pressure Dependencies.

ABSTRACT: We performed first-principles computations to investigate the complex interplay of molecular interaction energies in determining the lattice structure and stability of CO₂@sH clathrate hydrates. Density functional theory computations using periodic boundary conditions were employed to characterize energetics and the key structural properties of the sH clathrate crystal under pressure, such as equilibrium lattice volume and bulk modulus. The performance of exchange-correlation functionals together with recently developed dispersion-corrected schemes was evaluated in describing interactions in both short-range and long-range regions of the potential. Structural relaxations of the fully CO₂-filled and empty sH unit cells yield crystal structure and lattice energies, whil

SUBMITTER: Cabrera-Ramirez A 

PROVIDER: S-EPMC9465682 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature