Dynamic viscosity of methane and carbon dioxide hydrate systems from pure water at high-pressure driving forces

Guerra, André; McElligott, Adam; Du, Chong; Marić, Milan; Rey, Alejandro D.; Servio, Phillip

doi:10.1016/j.ces.2021.117282

Cited by 22 publications

(67 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The bootstrapped values of the viscosity predictions from the molecular simulations performed here are presented in Figure 5 a with their standard errors from the bootstrap analysis. The experimental values of dynamic viscosity for pure water systems, which were measured and presented elsewhere [ 30 ], were also added (black triangles) for comparison. Figure 5 b shows the deviation between prediction values and the experimental data in the form of residual difference fractions.…”

Section: Resultsmentioning

confidence: 99%

“…This has led to interest in characterizing the rheological properties of such systems. Rheological phase diagrams of methane and carbon dioxide hydrates systems in pure water have been recently developed [ 30 ]. However, the experimental limitations (kinetic, mass diffusion, and heat effects) of working with gas hydrates in shear rheometers that reduce the feasibility of such rheological work have also been identified [ 30 ].…”

Section: Introductionmentioning

confidence: 99%

“…Rheological phase diagrams of methane and carbon dioxide hydrates systems in pure water have been recently developed [ 30 ]. However, the experimental limitations (kinetic, mass diffusion, and heat effects) of working with gas hydrates in shear rheometers that reduce the feasibility of such rheological work have also been identified [ 30 ]. Moreover, the addition of plasma-functionalized carbon nanotube nanofluid promoters to methane hydrate systems has been reported, suggesting molecular scale phenomena as a cause of non-Einsteinian dynamic viscosity effects [ 31 ].…”

Section: Introductionmentioning

confidence: 99%

“…A comprehensive list of best practices for the calculation of transport properties by molecular dynamics has been compiled by Maginn et al [ 42 ]. The computational estimation of the transport properties of pre-nucleation methane hydrate systems via MD is a promising alternative to overcome the limitations in the experimental rheology work of gas hydrates [ 30 , 31 ].…”

Section: Introductionmentioning

confidence: 99%

“…The work presented herein intends to examine the performance of the TIP4P/2005 and TIP4P/Ice water models in the prediction of transport properties of pure water under near freezing conditions and of pre-nucleation methane gas hydrate systems. This work will use previously obtained experimental viscosity data [ 30 ] to compare and validate computational estimations. Multiple formulations for the calculation of viscosity are evaluated here and the system’s adherence to the Stokes–Einstein constant across temperatures is examined.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model

et al. 2022

Self Cite

View full text Add to dashboard Cite

(1) Background: New technologies involving gas hydrates under pre-nucleation conditions such as gas separations and storage have become more prominent. This has necessitated the characterization and modeling of the transport properties of such systems. (2) Methodology: This work explored methane hydrate systems under pre-nucleation conditions. All-atom molecular dynamics simulations were used to quantify the performance of the TIP4P/2005 and TIP4P/Ice water models to predict the viscosity, diffusivity, and thermal conductivity using various formulations. (3) Results: Molecular simulation equilibrium was robustly demonstrated using various measures. The Green–Kubo estimation of viscosity outperformed other formulations when combined with TIP4P/Ice, and the same combination outperformed all TIP4P/2005 formulations. The Green–Kubo TIP4P/Ice estimation of viscosity overestimates (by 84% on average) the viscosity of methane hydrate systems under pre-nucleation conditions across all pressures considered (0–5 MPag). The presence of methane was found to increase the average number of hydrogen bonds over time (6.7–7.8%). TIP4P/Ice methane systems were also found to have 16–19% longer hydrogen bond lifetimes over pure water systems. (4) Conclusion: An inherent limitation in the current water force field for its application in the context of transport properties estimations for methane gas hydrate systems. A re-parametrization of the current force field is suggested as a starting point. Until then, this work may serve as a characterization of the deviance in viscosity prediction.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

Recent advances in density functional theory and molecular dynamics simulation of mechanical, interfacial, and thermal properties of natural gas hydrates in Canada

et al. 2022

Self Cite

View full text Add to dashboard Cite

Gas hydrates are inclusion compounds of a water backbone that encloses gaseous molecules. Thanks to their applications in gas recovery, carbon capture and storage, gas storage, and flow assurance, generating high quality data and predictions of their properties is paramount. A review of novel techniques using first principles density functional theory and molecular dynamics simulations methods coupled to auxiliary simulations methods is presented herein.Structure I (sI), structure II (sII), and structure H (sH) hydrates have been studied extensively, with studies of their material strength showing that it is often misleading to use the properties of ice instead of the difficult-todetermine gas hydrate properties. Key differences between the three structures and their possible guests are presented. The interfacial properties of gas hydrates display key behaviours that control nucleation and growth, which are important phases in controlling and monitoring their formation. Gas hydrate thermal properties are also examined, with key differences existing between guests and some unusual alignment in the cages shown for carbon dioxide, ethane, and ethylene oxide sI hydrates. First principles infrared spectroscopy is also examined, with techniques showing that these signatures can be tied to and predict material properties to improve the speed of analysis. Therefore, by quantifying, modelling, predicting, and explaining their formation and dissociation, and linking these to their thermal, material, and interfacial properties, a database of reliable data for science and engineering methods and applications is formed to provide a basis for further work.

show abstract

Formation methods and applications of carbon dioxide hydrate: An overview

Xiao

2023

Carbon Capture Science & Technology

View full text Add to dashboard Cite

Dynamic viscosity of methane and carbon dioxide hydrate systems from pure water at high-pressure driving forces

Cited by 22 publications

References 38 publications

All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model

All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model

Recent advances in density functional theory and molecular dynamics simulation of mechanical, interfacial, and thermal properties of natural gas hydrates in Canada

Formation methods and applications of carbon dioxide hydrate: An overview

Contact Info

Product

Resources

About