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O: Fachverband Oberflächenphysik

O 40: Poster Tuesday: Adsorption and Catalysis

O 40.9: Poster

Dienstag, 2. April 2019, 18:00–20:00, Poster D

Methane clathrate hydrates study using molecular dynamics simulations — •Anoop Kishore Vatti and Laxman Kumar Kundarapu — Manipal Institute of Technology, Manipal, Karnataka, India

Gas clathrates are found copiously in permafrost region. In natural gas reservoirs or gas processing field, hydrates are formed by the chemical combination of the water and gas (precisely methane) at temperature above the freezing point of water. Gas clathrates are crystalline solids composed of water (ice) and gas (Methane/Ethane/Propane/CO2). The most common hydrate structure i.e. sI (structure I) is investigated. These cubic structure forms a combination of polyhedral cages (water) hosting the guest molecule (methane). We performed classical molecular dynamics (MD) simulations to understand the behaviour of gas hydrates using various water models (SPC/TIP3P/TIP4P) under extreme pressure. The structural properties and accuracy of the various water models be discussed.