The kinetic modeling of methane hydrate growth by differential scanning calorimetry measurements and molecular dynamic simulations

The formation kinetics of methane hydrate were examined using differential scanning calorimetry (DSC) and molecular dynamics (MD) simulations. A kinetic model was established based on principles of irreversible and non-equilibrium thermodynamics and the concept of the thermodynamic natural path. This model employed affinity as a thermodynamic function, driving the hydrate formation process. It accurately predicted methane hydrate growth from both experimental and simulation data, demonstrating that hydrate formation follows a natural path. This model includes two parameters with distinct dependencies. One parameter, n, remained nearly constant, with experimental results averaging -۶.۸ and simulation data ranging from -۱.۰۵ to ۱.۴۶. The other parameter, k, is influenced by operational conditions and serves as a kinetic index. The value of k changed with variations in temperature, pressure, and additive concentration, increasing by ۱۰ to ۱۰۰ times with higher system pressure and by ۲ to ۳ orders of magnitude with the addition of tetrahydrofuran.

کلیدواژه ها:

Differential Scanning Calorimetry ، Molecular dynamic simulation ، Growth Kinetics ، Non-Equilibrium Thermodynamics ، Gas hydrate