Effects of leucine on hydrate formation: A combined experimental and molecular dynamics study

•An in-depth investigation combining experimental data, morphology and MD simulations.•The optimal leucine concentration fell within the range of 0.5–0.6 wt%•Leucine promoted the ordered arrangement of surrounding water molecules.•Potential of mean force firstly assessed the energy barrier in leucine-based system. Compared to conventional natural gas storage and transportation methods, hydrates offer a safer, more compact alternative with broad future potential. To enhance hydrate formation, there has been considerable interest in environmentally friendly and cost-effective amino acid promoters, such as leucine. This study utilized a transparent vessel for CH4 hydrate formation experiments, identifying the optimal 0.5–0.6 wt% leucine concentration, which led to enhanced gas consumption, shorter induction time, and maximum gas storage density. In the leucine system, hydrates exhibited distinctive branching growth on container walls, both upward and downward. The formation of numerous microchannels amplified capillary effects, enhancing gas–liquid contact and fostering hydrate formation. Simultaneously, isobaric-isothermal molecular dynamics (MD) simulations integrated system growth configurations, structural parameters, radial distribution functions, energy barriers and mean square displacements, unveiling leucine’s microscopic impact on hydrate formation. Simulation results unequivocally show that leucine significantly accelerates CH4 hydrate growth by momentarily adsorbing at the solid–liquid interface, expediting water molecule ordering into cage-like structures. Leucine also enhances water molecule structural order around the mobile leucine molecule. Moreover, leucine lowers the energy barrier for methane transitioning from gas to liquid, facilitating gas molecule diffusion into the liquid phase and affording plenty interaction time for water and methane molecules, thereby providing favorable conditions for hydrate formation. These findings provide crucial perspectives for future research in the field of eco-friendly hydrate promoters, paving the way for innovative solutions in natural gas storage and transportation.