Molecular dynamics simulation of CO2 hydrate growth in salt water

Jing, Xianwu; Luo, Qi; Cui, Xuefeng; Wang, Qingjiang; Liu, Youquan; Fu, Ziyi

doi:10.1016/j.molliq.2022.120237

Cited by 29 publications

(15 citation statements)

References 48 publications

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“…Order parameters, also referred to as the three-body order parameter (F3) and the four-body order parameter (F4), are widely used parameters that describe the arrangement of water molecules (Jing et al, 2022;Walsh et al, 2009;Kirchner et al, 2004).…”

Section: Order Parametersmentioning

confidence: 99%

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Molecular simulation of imperfect structure I CO₂ hydrate growth in brine

Fu,

Jing,

Zhou

et al. 2023

Acta Crystallogr C

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In order to investigate the viability of carbon dioxide (CO2) storage in seawater, molecular dynamics techniques were employed to study the dynamic evolution of CO2 hydrate in saline water. The simulation was conducted under specific conditions: a temperature of 275 K, a pressure of 10 MPa and a simulated marine environment achieved using a 3.4 wt% sodium chloride (NaCl) solution. The total simulation time was 1000 ns. The results of the simulation indicate that the pre-existence of CO2 hydrate crystals as seeds leads to rapid growth of CO2 hydrate. However, analysis of the F3 and F4 order parameters reveals that the hydrate does not meet the standard values of the perfect structure I (sI) type, confirming the existence of an imperfect structure during the simulation. Additionally, the changes in the number of different phase states of water molecules during the hydrate growth process shows that there are always some liquid water molecules, which means some water molecules fail to form solid water cages. Further investigation suggests that the presence of Na+ and Cl− hampers the hydrogen bonds between water molecules, resulting in incomplete cage structures. By analyzing the density variations in the system, it is observed that CO2 hydrate, with a density of around 1.133 g cm−3, forms rapidly, surpassing the average density of seawater. This density increase facilitates the efficient and swift containment of CO2 on the seabed, thereby supporting the feasibility of the CO2 storage theory.

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Section: Order Parametersmentioning

confidence: 99%

“…The water cages are composed of interconnected rings of hydrogen-bonded water molecules, with five-and six-membered rings being common. Different types of crystalline structures can be formed through these interconnected rings (Jing et al, 2022;Walsh et al, 2009).…”

Section: Introductionmentioning

confidence: 99%

Molecular simulation of imperfect structure I CO₂ hydrate growth in brine

Fu,

Jing,

Zhou

et al. 2023

Acta Crystallogr C

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“…48 Recently, our work demonstrated that both Na + and Cl − can enter the hydrate phase, but their ability to enter the hydrate phase is different. 24 Previous research on CO 2 formation in salt solutions has predominantly concentrated on NaCl solutions, 24,45,47,48,53,54 despite that the applications of CO 2 hydrate in seawater desalination, sewage treatment, and seabed carbon sequestration encounter complicated salt solution environments. Moreover, a simulation study has indicated that MgCl 2 solutions exhibit a more robust inhibitory effect on hydrate growth.…”

Section: Introductionmentioning

confidence: 99%

“…Molecular dynamics (MD) simulations play vital roles in interpreting these molecular details in experiments. Many MD studies have been conducted to investigate gas hydrate formation, − and several ones were on the growth process of CO 2 hydrate. ,− In terms of growth mechanism, the CO 2 hydrate growth process is similar to that of methane hydrate, i.e., mass-transfer process plays an important role in hydrate growth. ,,, The CO 2 hydrate growth rate first increases and then decreases as the temperature rises from low to high, which is because hydrate growth is the result of the combined effect of the thermodynamic driving force (decrease with increasing temperature) and the dynamics properties of molecules (increase with increasing temperature), ,, while pressure has little effect on hydrate growth. , Previous molecular simulation results generally suggest that NaCl inhibits CO 2 hydrate growth in solution; while regarding the inhibition mechanism, a salt exclusion effect has been observed. ,,,,, Jing et al reported that ions in NaCl solution cannot enter the hydrate phase; however, their subsequent research has confirmed that Cl – can enter the hydrate phase . Recently, our work demonstrated that both Na + and Cl – can enter the hydrate phase, but their ability to enter the hydrate phase is different …”

Section: Introductionmentioning

confidence: 99%

“…24,44 Previous molecular simulation results generally suggest that NaCl inhibits CO 2 hydrate growth in solution; while regarding the inhibition mechanism, a salt exclusion effect has been observed. 24,45,47,48,53,54 Jing et al 47 reported that ions in NaCl solution cannot enter the hydrate phase; however, their subsequent research has confirmed that Cl − can enter the hydrate phase. 48 Recently, our work demonstrated that both Na + and Cl − can enter the hydrate phase, but their ability to enter the hydrate phase is different.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Insights into the Influence of Major Marine Ions on Carbon Dioxide Hydrate Growth

Zhao,

Zhang

2024

Crystal Growth & Design

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Effective management of gas hydrate formation and decomposition is essential for the development and utilization of gas hydrate and related technologies, which requires a detailed interpretation of the physical and chemical processes and mechanisms involved. However, the molecular-level details of gas hydrate formation in a saline solution are still unclear. Here, by taking advantage of molecular simulations in studying microscopic mechanisms, we examined the effect of major marine ions on the growth of CO 2 hydrate at various temperatures and 5 MPa. Our results indicate that all salt ions can inhibit the formation of gas hydrate; however, the entry of ions into the hydrate phase and their inhibitory effect on hydrate growth exhibit variability. Although certain ions can enter the hydrate phase due to their hydration structure similarity to that of the hydrate structure, the impact of ions on hydrate growth is not directly related to the ion concentration in the hydrate phase. Indeed, it depends on the strength and structure of the hydration shell of ions, that is, the hydration free energy of ions and the hydration structure. Moreover, simulations conducted at varied temperatures indicate that the ion's inhibitory effect on hydrate growth increases slightly with increasing temperature. This study advances our understanding of the processes involved in gas hydrate formation in saline water, which is useful for developing and applying gas hydrate technology, specifically for seawater desalination and seafloor carbon sequestration through hydrates.

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Molecular dynamics simulation of potassium perfluorooctanesulfonate at the oil/water interface

Jiang,

Jing,

Zhou

et al. 2023

Struct Chem

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Molecular dynamics simulation of CO2 hydrate growth in salt water

Cited by 29 publications

References 48 publications

Molecular simulation of imperfect structure I CO₂ hydrate growth in brine

Molecular simulation of imperfect structure I CO₂ hydrate growth in brine

Molecular Insights into the Influence of Major Marine Ions on Carbon Dioxide Hydrate Growth

Molecular dynamics simulation of potassium perfluorooctanesulfonate at the oil/water interface

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Molecular dynamics simulation of CO2 hydrate growth in salt water

Cited by 29 publications

References 48 publications

Molecular simulation of imperfect structure I CO2 hydrate growth in brine

Molecular simulation of imperfect structure I CO2 hydrate growth in brine

Molecular Insights into the Influence of Major Marine Ions on Carbon Dioxide Hydrate Growth

Molecular dynamics simulation of potassium perfluorooctanesulfonate at the oil/water interface

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Molecular simulation of imperfect structure I CO₂ hydrate growth in brine

Molecular simulation of imperfect structure I CO₂ hydrate growth in brine