MD Simulations of Acetylene, Ethylene, and Ethane Hydrates: Structural and Thermal Properties

This paper presents MD simulation results for acetylene, ethylene, and ethane hydrates, relevant to applications across various pressures and temperatures. The study examines structure I binary clathrate hydrates of C₂H₂ + CH₄, C₂H₄ + CH₄, and C₂H₆ + CH₄, focusing on their structural properties, including isobaric thermal expansion, radial distribution functions, and isothermal compressibility. Lattice parameters and their temperature and pressure dependencies were calculated using SPC/E, TIP4P/ice, TIP4P/2005, and TIP4PQ/2005 water models. Simulations with TIP4PQ/2005, incorporating constant and variable corrections, closely matched experimental values at low temperatures. The thermal expansion results, particularly for TIP4PQ/2005, showed good agreement with previous experimental data.