Continuous Fractional Component Monte Carlo (CFCMC) and molecular dynamics (MD) simulations are performed to calculate the solubilities and self-diffusion coefficients of four light n-alkanes (methane, ethane, propane, and n-butane) in aqueous NaCl solutions as well as the thermodynamic properties of their corresponding hydrate crystals. Correction factors k_ij to the Lorentz-Berthelot combining rules for alkane groups (CH₃) and water are optimized (k_ij = 1.04) by fitting excess chemical potentials to experimental data at 1 bar and 298.15 K. Using these values of k_ij, we calculate the solubilities of the four alkanes in aqueous NaCl solutions with different molalities (0-6) mol/kg at different temperatures (278.15-308.15) K and pressures (1, 100, 200, 300) bar. The diffusion coefficients of the four alkanes in NaCl solutions (0-6) mol/kg are calculated at different temperatures (278.15-308.15) K and 1 bar and corrected for the finite-size effects. The lattice parameters of the corresponding hydrates with different guest molecules are computed using MD simulations at different temperatures (150-290) K and pressures (5-700) MPa. Isothermal compressibilities at 287.15 K and thermal expansion coefficients at 14.5 MPa for the corresponding hydrates are calculated. We present an extensive collection of thermodynamic data related to gas hydrates that contribute to a fundamental understanding of natural gas hydrate science.

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Hydrate dissociation is often accompanied by the formation of nanobubbles. Knowledge of the effects of nanobubbles on hydrate dissociation is essential for understanding the dynamic behavior of the hydrate phase change and improving the gas production efficiency. Here, molecular dynamics simulations were performed to study the methane hydrate dissociation kinetics with and without a pre-existing methane nanobubble. The results show that the hydrate cluster in the liquid phase dissociates layer-by-layer. This process is shown to be independent of the temperature and nanobubble presence at the simulation conditions. Hydrate dissociation does not always lead to nanobubble formation because the supersaturated methane solution can be stable for a long time. A steep methane concentration gradient was observed between the hydrate cluster surface and the methane nanobubble, which can enhance the directional migration of methane and effectively minimize the methane concentration in the liquid phase, thereby increasing the driving force for the hydrate dissociation. Our findings indicate that the presence of a nanobubble near the hydrate surface does not decrease the activation energy of hydrate dissociation, but it can increase the intrinsic decomposition rate. The average hydrate dissociation rate is linearly correlated with the mass flow rate towards the nanobubble. The mass flow rate is determined by the nanobubble size and hydrate-nanobubble distance. Our findings contribute to the fundamental understanding of the dissociation mechanism of gas hydrates in the liquid phase, which is crucial for the design and optimization of efficient gas hydrate production techniques.@en

This work addresses the contribution of the wavelength composition of the spectrum of the rail support stiffness profile to the expected long-term settlement. To that aim, purely harmonic stiffness variations of different wavelength are studied. The frequency-domain model with a double periodicity level previously developed by the first and last authors is adopted to embed the stiffness profile in one of the periodicity layers. Additional resonance velocities at which the resonance frequency of the track system coincides with the support-passing frequency or its multiples are found. The susceptibility to degradation is assessed both by quantifying the mechanical energy dissipated in the substructure under a moving train axle within one wavelength of the support stiffness variation, and the work performed by the wheel-rail contact force. It is shown that shorter wavelengths and larger standard deviations of varying ballast/subgrade stiffness result in an increasing energy dissipation in the substructure, and increase the work performed by the wheel-rail contact force, therefore leading to a reduced lifetime of the track. The energetic quantities increase for lower mean values of the stiffness profile, confirming the proneness of tracks on soft soils to degradation. The influence of varying stiffness vanishes for wavelengths of approximately 16 times the sleeper span, which is equivalent to a track length of about 10 m. High railpad stiffness values result in increased energy dissipation but the influence is limited. In general, an increasing train velocity amplifies the rate of track degradation, with no stabilizing trend in the high-speed regime (300 km/h).

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