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

Naeiji, Parisa

doi:10.22075/jpetk.2025.24839.1003

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

Document Type : Original Article

Author

Parisa Naeiji

Semnan University

10.22075/jpetk.2025.24839.1003

Abstract

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 -6.8 and simulation data ranging from -1.05 to 1.46. 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 10 to 100 times with higher system pressure and by 2 to 3 orders of magnitude with the addition of tetrahydrofuran.

Highlights

Keywords

Differential Scanning Calorimetry

Molecular Dynamic Simulation

Growth Kinetics

Non-Equilibrium Thermodynamics

Gas Hydrate