Breaking the Ice: A First-Principles High-Throughput Approach to Gas Hydrate Inhibition

Natural gas hydrates are a class of clathrate hydrates that form when natural gas molecules are solvated via polyhedral water cages. The formation of natural gas hydrates can cause pipeline blockages, leading to significant economic and ecologic damage. In this project, we outline a methodology for simulating tetrahydrofuran hydrates via molecular dynamics simulations. An algorithm for creating proton disordered ice structures was developed in Python to initialize starting hydrate structures. A forcefield for THF was created using adjusted OPLS/AA parameters that simulated the density and solvation free energy of THF within margin of error. This work is the first steps in creating a first-principles computational pipeline for screening promising new natural gas hydrate additives.