Proposing Crystallographic Theory to Deparameterize Hydrate Phase Description: Physical Insights and Validation

A Deparameterized Clathrate Phase Description Using Crystallography Theory: Validating Guest-Swapping Dynamics in a Gas Hydrate

“…This assumption leads to a deterministic approach to cell potential evaluation. With this in mind, the present work proposes the use of the Dongre and Jana (DJ) model to assess the hydrate cell potential. This model is briefly discussed below.…”

“…Dongre and Jana proposed the guest–guest interactions to be as important as the guest–host interactions in modulating the fractional occupancies of hydrate cages. Moreover, they considered the possible contributions in the interaction energy from the first (ω 1 ), second (ω 2 ), and third (ω 3 ) host water shells also .…”

“…The ligancy data for evaluating the cell potential with this approach is available in the literature …”

“…To capture the thermodynamic aspect, the model is formulated by considering differences in the chemical potentials of water in clathrate and aqueous phases as the driving force of the gas-exchange reaction. For this, a phenomenological model recently proposed by Dongre and Jana (DJ) to deparameterize the hydrate phase description is embodied. This novel crystallographic theory-based model is incorporated, as it precisely estimates the interaction energies over guest molecules encaged by host molecules, thereby rigorously assessing the chemical potential of water in the hydrate phase.…”

“…On the other hand, the field data sets include molar amounts of CH 4 , CO 2 , and N 2 gases produced during the Ignik Sikumi field production test of 2011–12, primarily conducted for testing the validity of the gas-swapping process in the MH reservoir. This aside, the influence of the Dongre and Jana model on the data-predicting performance of the proposed model is compared with that of the statistical thermodynamic model of van der Waals and Platteeuw, which has governed hydrate science for more than six decades now. Further, a performance comparison between the developed and existing formulations , with reference to experimental and field data sets is made.…”