Felipe Blas (UHU) — Development of computer simulations to study carbon dioxide and nitrogen hydrate nucleation with thermodynamic promoters

💡 A new RES success story about innovative hydrate research for environmental applications 💡

📋 "Development of computer simulations to study carbon dioxide and nitrogen hydrate nucleation with thermodynamic promoters" led by Felipe J. Blas from Universidad de Huelva

Gas hydrates are crystalline compounds where water molecules form cage-like structures that can trap various guest molecules. This unique property makes them promising candidates for addressing critical environmental challenges, such as capturing and storing CO2, recovering nitrogen from industrial emissions and be used as a source energy since there are vast methane hydrates reservoirs in the ocean floor.

🖥️ Thanks to RES Supercomputer #Picasso from Universidad de Málaga, the team developed Mold Integration, a novel non-expensive method that allows to accurately estimate hydrate-water interfacial free energies. That allows to accurately predict hydrate nucleation and growth under various conditions, supporting potential industrial applications.

They used this novel method to investigate the effects of thermodynamic promoters on hydrate stability, which is crucial for enhancing the efficiency of hydrate-based technologies. Particularly, they studied the free-energy of the THF-water interface (tetrahydrofuran-water), providing the first ever calculation of that value through computer simulations. That value is in excellent agreement with experimental data. 

🎞 In the images, you can check the structure of these hydrates. At the left, there is the Mold Integration technique applied to THF, while in the right you can visualize the structure of the TFH hydrate. They have been created with Visual Molecular Dynamics.