Hydrogen diffusion in C′_(1) phase clathrate hydrate

Recently,a new phase C'_(1) H_(2) hydrate was experimentally identified.In this work,the diffusive behaviors of H_(2) in C'_(1)phase clathrate hydrate are explored using classic molecular dynamics(MD)simulations.It reveals that the cage occupancy by H_(2) molecule negligibly influences the C'_(1) phase clathrate structure but greatly dictates the diffusion coefficient of H_(2)molecule.Due to the small cage size and small windows connecting the neighboring cages in C'_(1) phase clathrate,nonoccupancy of the neighboring cages is demanded to enable the diffusion of H_(2) molecule that is primarily dominated by hopping mechanism.Moreover,the analysis of diffusive free energy landscape reveals lower energy barrier of H_(2) molecule in C'_(1) phase clathrate hydrate than that of other gases in conventional clathrate hydrates,and that H_(2) molecule travels through the windows between neighboring cages with preferential molecular orientation.This study provides critical physical insights into the diffusion behaviors of H_(2) in the C'_(1) phase clathrate hydrate,and implies that the C'_(1) clathrate hydrate is a promising solid structure for the next-generation H_(2) storage.

Mechanical enhancement and weakening in Mo_(6)S_(6)nanowire by twisting

The torsional,bending and tensile mechanical properties of Mo_(6)S_(6)nanowire are examined by molecular dynamics(MD)simulations with a first-principles-based reactive force field(ReaxFF).It is found that Mo_(6)S_(6)nanowire shows unique mechanical properties such as high torsional and bending flexibility,high Young's modulus and strength,and negative Poisson's ratio.The Mo_(6)S_(6)nanowire can be strengthened or weakened via twisting,depending on the twist angle.The Mo_(6)S_(6)nanowire with a slight twist angle shows brittle failure,whereas it with a large twist angle exhibits ductile failure and necking behavior.Twisted Mo_(6)S_(6)nanowires show a crossover in the negative Poisson's ratio at critical strains,that is,Poisson's ratio first decreases but then increases,with a minimum value down to around-0.8 at the strain of 0.01 as the twist angle is 21.0°/nm.The negative Poisson's ratio and the crossover are explained by the bond transform that makes zero angles to the wire cross-section.

Fracture mechanics of methane clathrate hydrates

Fundamental mechanics of gas hydrates is of importance to evaluating geomechanical and geotechnical properties of gas hydrate deposits,but it remains largely unexplored yet due to insufficient direct experimental techniques and high-quality of gas hydrate samples.Here,classic molecular dynamic(MD)simulations are used to study the fracture mechanics of three main methane clathrate hydrates of sI,sII and sH types.The results show that the mechanical properties of those three methane clathrate hydrates are intrinsically different and are degraded by the presence of nanocracks.They show brittle facture and different fracture toughness.In terms of energy release rate,they are ranked as sH>sI>sII.Moreover,the three methane clathrate hydrates with nanocracks can be explained by a modified Griffith criterion.Moreover,it is intriguingly identified tip amorphization during the crack propagation process of the three methane clathrate hydrates,and sH methane clathrate hydrate with specific nanocrack exhibits slower crack propagation than other two methane clathrate hydrates.