Carbon dioxide hydrate growth dynamics and crystallography in pure and saline water

HJ Dongre, N Thakre, AV Palodkar… - Crystal Growth & …, 2020 - ACS Publications
Crystal Growth & Design, 2020ACS Publications
To develop the crucial concepts of clathrate hydrates toward the hydrate-based
technological implications, it is indispensable to comprehend their formation and growth
mechanisms and stability in pure and saline water environments. In this view, we provide
fundamental insights into the gas hydrate dynamics by carefully conducting a molecular
dynamics simulation in an extensive range of carbon dioxide (CO2) gas (CO2/H2O from 1: 5
to 1: 18) and sodium chloride (NaCl) salt (from 0.0 to 18.0 wt%) concentrations. Using the F …
To develop the crucial concepts of clathrate hydrates toward the hydrate-based technological implications, it is indispensable to comprehend their formation and growth mechanisms and stability in pure and saline water environments. In this view, we provide fundamental insights into the gas hydrate dynamics by carefully conducting a molecular dynamics simulation in an extensive range of carbon dioxide (CO2) gas (CO2/H2O from 1:5 to 1:18) and sodium chloride (NaCl) salt (from 0.0 to 18.0 wt %) concentrations. Using the F order parameter and the radial distribution function, we assess the important information about the time evolution of the visualization states and the formation and growth of small (512) and large (51262 and 51264) cages of hydrates along with their crystalline nature. We found that (1) CO2 forms the pure S–I type of hydrate structure irrespective of guest gas and salt concentrations; (2) lower CO2 gas concentration (CO2/H2O from 1:8 to 1:18) leads to fast but incomplete conversion of water to hydrate, while the higher CO2 gas concentration (1:6) causes the phase separation and consequent sluggish hydrate growth; (3) 1:7 is an optimum CO2/H2O ratio for the rapid, complete, and properly ordered hydrate growth; (4) at the optimum amount of CO2 and H2O, the lower range of salt concentrations (0.0–5.0 wt %) has a slight inhibition effect on the hydrate growth, while there is a notable inhibition effect for the higher salt concentrations (7.0–18.0 wt %); (5) the number of oxygen atoms of water present in the first coordination sphere remains constant for the lower salt concentrations (0.0–5.0 wt %), and they get reduced with the higher salt concentrations (7.0–18.0 wt %); (6) the inhibition effect is due to the reduction of CO2 solubility in the aqueous phase in the presence of salt ions. These novel findings provide useful assistance for choosing an appropriate combination of the imperative elements of gas hydrate systems toward carbon dioxide separation, sequestration, storage, and transportation.
ACS Publications
以上显示的是最相近的搜索结果。 查看全部搜索结果