Correction to “Analysis of Parameter Values in the van der Waals and Platteeuw Theory for Methane Hydrates Using Monte Carlo Molecular Simulations”

Storage of Methane in Clathrate Hydrates: Monte Carlo Simulations of sI Hydrates and Comparison with Experimental Measurements

“…In Figure , we present the cavity occupancies, as a function of temperature, for the small cavities, θ S (Figure a), the large cavities, θ L (Figure b), and the total cavity occupancy of the hydrate unit cell, θ T , (Figure c) along the hydrate equilibrium curve P eq = f ( T ), for the sI CH 4 hydrates. Comparison is made for cavity occupancies calculated using the following three methods: The thermodynamic model of Sun and Duan The commercial simulators CSMHyd and CSMGem The Langmuir-type fitted curves to the occupancy results obtained in the current study with the GCMC simulations with reported results from MC simulations obtained by Papadimitriou et al, Jensen et al, and Ravipati and Punnathanam. − It should be noted that the simulations reported in the current study using TIP4P/Ice and the results of Papadimitriou et al using SPC/E are based on the assumption that the three-phase P , T , equilibrium conditions are known and calculating subsequently the cage occupancies at the known conditions. On the other hand, the studies of Jensen et al and Ravipati and Punnathanam − make an effort to calculate the three-phase equilibrium conditions.…”

“…Comparison is made for cavity occupancies calculated using the following three methods: The thermodynamic model of Sun and Duan The commercial simulators CSMHyd and CSMGem The Langmuir-type fitted curves to the occupancy results obtained in the current study with the GCMC simulations with reported results from MC simulations obtained by Papadimitriou et al, Jensen et al, and Ravipati and Punnathanam. − It should be noted that the simulations reported in the current study using TIP4P/Ice and the results of Papadimitriou et al using SPC/E are based on the assumption that the three-phase P , T , equilibrium conditions are known and calculating subsequently the cage occupancies at the known conditions. On the other hand, the studies of Jensen et al and Ravipati and Punnathanam − make an effort to calculate the three-phase equilibrium conditions. Therefore, the occupancy results correspond to the equilibrium conditions that are calculated by their methodology.…”

“…This issue is of particular interest to studies related to gas mixture separation processes. A number of studies have been reported that use MC simulations for CH 4 hydrates. − …”

Methane hydrate: shifting the coexistence temperature to higher temperatures with an external electric field

“…[5] Thus, significant efforts have been made in the past 5 years to better understand the mechanisms of natural gas hydrate crystallisation and dissociation, especially through the use of numerical simulations. Several studies have focused on the capabilities of various techniques and molecular models to describe the experimental conditions required for the coexistence of liquid water-methane hydrate, [6][7][8][9][10][11][12][13] whereas the current ability to perform simulations within microseconds [14,15] has allowed for the direct study of the nucleation and crystallisation processes, [16][17][18][19][20][21][22][23][24][25] the dissociation processes, [26][27][28][29] and even how these processes are affected by various factors, such as bubble formation [30] or the presence of NaCl in an aqueous solution. [31] It is expected that this knowledge will contribute to the development of better criteria for choosing among the various chemical inhibitors of hydrate formation that are available [32] for specific situations or even to modification of these inhibitors and the design of new ones.…”