Insights into the synergistic effects of metal particles (Ag, Cu, and Fe) and urea on CO2 clathrate hydrate growth using molecular dynamics simulations

Sinehbaghizadeh, Saeed; Saptoro, Agus; Naeiji, Parisa; Tze, Angnes Tiong Ngieng; Mohammadi, Amir H.

doi:10.1016/j.ces.2022.118194

Cited by 7 publications

(3 citation statements)

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“…In this regard, to comprehend the effects of bio-friendly amino acids on CH 4 − and CO 2 sI hydrate formation and dissociation mechanisms, some studies using molecular dynamics (MD) simulations have been performed. Also, we recently employed MD simulations to understand the growth and dissociation of CO 2 clathrate hydrates in the existence of various thermodynamic and kinetic promoters. , Since organic, eco-friendly components such as amino acids can play a positive role in hydrate applications and sH hydrates would also be the proper alternative for such aims, comprehending the impressions of these components on the stability and dissociation of sH clathrate hydrates would be crucial. However, they are still poorly understood at a molecular level.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of the Stability and Dissociation of Structure-H Clathrate Hydrates in the Presence of Different Amino Acids, Gas Species, and sH Hydrate Formers

et al. 2023

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Hydrate-based technologies for CO 2 capture and storage or utilization (CCSU) have been perceived as a novel and effective option to arrest increasing concentrations of CO 2 in the atmosphere. In this regard, structure-H (sH) of the clathrate hydrates in terms of the operating conditions and storage capacity would be a proper alternative. In addition, the utilization of organic amino acids is able to improve the features of CO 2 hydrate-based approaches. However, the microscopic influences of such components on CO 2 sH hydrates are mostly unexplored, and the effects of associated gas species as well as sH large guests at the molecular level still need to be studied. This work investigates the stability and dissociation of CO 2 sH hydrates in the existence of CH 4 , N 2 , H 2 , amino acids, and various large molecular guest substances via classical molecular dynamics (MD) simulations. Results reveal that the hydroxyl of amino acids, by attaching to the surrounding water molecules of the sH hydrate, weakens the hydrogen bonds of the water molecules in the sH clathrate. Also, the effects of such a physical approach are relevant to the operating conditions. Unlike CH 4 and N 2 , the presence of H 2 molecules significantly induces the mobility of molecules in the clathrate network, which was even intensified when double cage occupancy for H 2 molecules was considered. This may be due to the significantly lower molecular weight of this molecule in comparison with either CH 4 or N 2 . Moreover, in comparison to full occupation, the partial occupancy of small cages can contribute to the distribution of water molecules in the sH clathrate hydrate. Among investigated sH hydrate formers, adamantane and 1,1-dimethyl cyclohexane were identified as the most stable sH hydrates, which suggests that the cyclic hydrocarbons with larger carbon numbers may help large cages remain integrated.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of the Stability and Dissociation of Structure-H Clathrate Hydrates in the Presence of Different Amino Acids, Gas Species, and sH Hydrate Formers

et al. 2023

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“…Recent MD findings for the solution phase including urea and Cu, Fe, Ag metal particles revealed that the mixture of Cu, Fe, and urea (without the inclusion of Ag) possesses desirable promotion effect on the CO2 clathrate hydrate growth rate [139]. The impact of surfactant at near ambient conditions highlighted that the guest molecules can get absorbed into the aggregates during the aggregation process which provides structural flexibility and enhances the aggregation kinetics [140].…”

Section: Gas Hydrates In the Presence Of Promotersmentioning

confidence: 99%

A comprehensive review on molecular dynamics simulation studies of phenomena and characteristics associated with clathrate hydrates

Sinehbaghizadeh

Saptoro

Amjad‐Iranagh

et al. 2023

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“…Then the hydrate supercells were generated in all three dimensions followed by the geometrically optimization of the simulation box. To obtain the least energy between all molecules in the system, both conjugate gradient and steepest descent methods were used [10]. Also, long-range Coulomb as well as the van der Waals and terms were calculated by the Ewald summation algorithm, and the cut-off distance was set at 12 Å. CVFF force field was applied for all guest and host interactions of atoms in the simulation box.…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular dynamics simulations of CO₂ clathrate hydrate in the presence of organic components

Sinehbaghizadeh

Saptoro

2023

MATEC Web Conf.

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As the major greenhouse gas emission, releasing CO2 through human activities has already devastating consequences on the planet. In this context, hydrate-based (HB) techniques in favour of CO2 capture, sequestration, or utilization (CCSU) are perceived to be a novel option to arrest increasing concentrations of CO2 in the atmosphere. The end uses of captured CO2 encompass its utilization for different realms of industry such as food and beverage manufacturing plants; water desalination; metal fabrication plants; and secondary refrigeration. To offset the cost of CO2 capture as well as generating revenue, the increasing effectiveness of aforesaid techniques is crucial. Although HB approaches are faced with several limitations, the solution would be the inclusion of organic promoters which are classified as environmentally-friendly substances. However, the microscopic influences of such components on CO2 hydrates are mostly unexplored. This work highlights the CO2 clathrate hydrate stability and decomposition in the existence of organic additives through classical molecular dynamics (MD) simulations. The results can help to understand the molecular mechanisms involved in such CO2 hydrate systems which may also aid to find the more efficient organic promoters for HB applications.

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Insights into the synergistic effects of metal particles (Ag, Cu, and Fe) and urea on CO2 clathrate hydrate growth using molecular dynamics simulations

Cited by 7 publications

References 62 publications

Molecular Dynamics Simulations of the Stability and Dissociation of Structure-H Clathrate Hydrates in the Presence of Different Amino Acids, Gas Species, and sH Hydrate Formers

Molecular Dynamics Simulations of the Stability and Dissociation of Structure-H Clathrate Hydrates in the Presence of Different Amino Acids, Gas Species, and sH Hydrate Formers

A comprehensive review on molecular dynamics simulation studies of phenomena and characteristics associated with clathrate hydrates

Molecular dynamics simulations of CO₂ clathrate hydrate in the presence of organic components

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Insights into the synergistic effects of metal particles (Ag, Cu, and Fe) and urea on CO2 clathrate hydrate growth using molecular dynamics simulations

Cited by 7 publications

References 62 publications

Molecular Dynamics Simulations of the Stability and Dissociation of Structure-H Clathrate Hydrates in the Presence of Different Amino Acids, Gas Species, and sH Hydrate Formers

Molecular Dynamics Simulations of the Stability and Dissociation of Structure-H Clathrate Hydrates in the Presence of Different Amino Acids, Gas Species, and sH Hydrate Formers

A comprehensive review on molecular dynamics simulation studies of phenomena and characteristics associated with clathrate hydrates

Molecular dynamics simulations of CO2 clathrate hydrate in the presence of organic components

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Product

Resources

About

Molecular dynamics simulations of CO₂ clathrate hydrate in the presence of organic components