Hydrate Stability Conditions of CO<sub>2</sub> + TBPB + Cyclopentane + Water System: Experimental Measurements and Thermodynamic Modeling

Mohammadi, Samira; Pahlavanzadeh, Hassan; Mohammadi, Amir H.; Hassan, Hussein; Nouri, Somayeh

doi:10.1021/acs.jced.0c00389

Cited by 7 publications

(5 citation statements)

References 49 publications

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“…MeOH exhibited the best performance as an inhibitor. 48 Mohammadi et al experimentally observed that using the mixture of TBPB + cyclopentane promoter in the water + CO 2 system could increase the hydrate stability temperatures by 12 K. 49 Mayoufi et al used differential scanning calorimetry (DSC) method to evaluate the phase behavior of TBPB and TBPB + CO 2 semiclathrate hydrates. 50 According to their results, the formation pressure at 286 K decreased from 3.5 to 0.5 MPa with increasing promoter concentration from 0 to 0.0058 mole fraction.…”

Section: Theory and Backgroundmentioning

confidence: 99%

Molecular Dynamics Simulation to Evaluate the Stability of Tetra-n-butyl Ammonium/Phosphonium Bromide Semiclathrate Hydrates in the Presence and Absence of Methane, Carbon Dioxide, Methanol, and Ethanol Molecules

Kialashaki

Amin

Zendehboudi

2023

Ind. Eng. Chem. Res.

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Stability of tetra-n-butyl ammonium bromide (TBAB) and tetra-n-butyl phosphonium bromide (TBPB) semiclathrate hydrates with a hydration number of 38 is studied by the molecular dynamics (MD) simulation in the absence and presence of methane, carbon dioxide, methanol, and ethanol molecules. All of the simulation runs are performed under NVT (constant number of atoms, volume, and temperature) and NPT (constant number of atoms, pressure, and temperature) conditions using optimized potentials for liquid simulations-all-atom (OPLS-AA) force field with nonpolarizable water models (including SPC, TIP3P, TIP4P, and TIP4P/Ice), where the operating conditions include a temperature range of 250−350 K and pressures of 0.1 and 50 MPa. The potential energy and structural analysis, mean square displacement (MSD), diffusion coefficient, radial distribution function (RDF), lattice parameter, and the average number of hydrogen bonds between water−water molecules are evaluated by employing MD strategy. According to the potential energy results, the order for the water models in both TBAB and TBPB hydrate stabilities is as follows: TIP4P/Ice > TIP4P ≈ SPC > TIP3P. This order agrees well with the previous studies of gas hydrates and ices. In the absence and presence of methane and carbon dioxide guest molecules, the height of the peaks in the RDF of oxygen−oxygen atoms decreases with lowering pressure and increasing temperature; greater MSD, diffusion coefficient, and lattice parameter values are also achieved. Thus, in the absence and/or presence of guest gas molecules, the stability of TBAB and TBPB hydrate cages decreases with increasing temperature and reducing pressure. A good match is noticed between the results of MD simulation and previous experimental and theoretical studies, confirming the accuracy and validation of the simulation method. Reduction of the hydrogen bond balance between water molecules and formation of new hydrogen bonds between the water and the hydroxyl groups of methanol and/or ethanol molecules in the cages indicate that methanol and ethanol molecules have an inhibitory effect on TBAB and TBPB hydrates. Due to different hydrophilic versus hydrophobic behaviors of alcohols, the extent of disruption of hydrogen bonds between water−water molecules of TBAB and TBPB hydrates in the presence of methanol is larger than that in the presence of ethanol, which is consistent with the MD simulation results of clathrate hydrate. This study can help to further understand the semiclathrate hydrate stability or dissociation conditions at a molecular scale for better design and operation of corresponding processes.

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Section: Theory and Backgroundmentioning

confidence: 99%

Molecular Dynamics Simulation to Evaluate the Stability of Tetra-n-butyl Ammonium/Phosphonium Bromide Semiclathrate Hydrates in the Presence and Absence of Methane, Carbon Dioxide, Methanol, and Ethanol Molecules

Kialashaki

Amin

Zendehboudi

2023

Ind. Eng. Chem. Res.

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“…1,10,11 To overcome these inconveniences, different types of chemicals (soluble or nonsoluble in water) have been added to the system for controlling the hydrate formation or dissociation conditions. These additives are divided into two different types: (1) thermodynamic promoters for controlling the temperature and pressure 12,13 and (2) kinetic promoters for affecting the acceleration rate of hydrate formation. 7,12,14−17 Scientists have recently found that additives such as DX act like a thermodynamic promoter and kinetic promoter simultaneously, with the capability of solving the previous shortcomings.…”

Section: Introductionmentioning

confidence: 99%

“…To overcome these inconveniences, different types of chemicals (soluble or nonsoluble in water) have been added to the system for controlling the hydrate formation or dissociation conditions. These additives are divided into two different types: (1) thermodynamic promoters for controlling the temperature and pressure , and (2) kinetic promoters for affecting the acceleration rate of hydrate formation. ,,− …”

Section: Introductionmentioning

confidence: 99%

A Novel Highly Stable Carbon Dioxide Hydrate from a New Synergic Additive Mixture: Experimental and Theoretical Surveys

2022

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Gas hydrate technology is known as an alternative method for natural gas storage. Carbon dioxide hydrate has recently received growing attention due to its many applications. Additives such as cyclohexane (CH) (non soluble in water) and 1,3 dioxolane (DX) (soluble in water) are able to tackle thermodynamic and kinetic imitations of hydrate formation. This study attempts to study the synergic effect of the (DX)/(CH) mixture on the formation conditions of CO 2 hydrate systems. These two additives have a promoting effect; however, there is no experimental data on the effect of their mixture in this regard. All experiments were performed by pursuing a constant-volume−pressure search technique with a step heating approach in the pressure, temperature, and the DX mass fraction (w) ranges of (1−55) bar, (280−310) K, and (4.1, 10.1%), respectively. The mixture of DX and CH significantly improved the stability of hydrate formation compared to individual promoters. A thermodynamic framework based on the van der Waals−Platteeuw model was developed to predict the DX/CH−CO 2 hydrate phase equilibrium. The Peng− Robinson equation of state was applied to acquire CO 2 properties in the gas phase. The DX and CH activity coefficient was obtained through the NRTL model. The results of the proposed model were found to be in satisfactory accordance with the experimental phase equilibrium data with a low discrepancy of 2.83%.

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“…Hydrate-based separation (HBS) is one of the most promising processes for enhancing CO 2 separation [6]. This method is based on the fact that the hydrate phase equilibrium conditions of CO 2 are moderate [7].…”

Section: Introductionmentioning

confidence: 99%

Effects of Graphene Oxide Nanosheets and Al₂O₃Nanoparticles on CO₂Uptake in Semi‐clathrate Hydrates

et al. 2020

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Gas hydrate/clathrate hydrate formation is an innovative method to trap CO2 into hydrate cages under appropriate thermodynamic and/or kinetic conditions. Due to their excellent surface properties, nanoparticles can be utilized as hydrate kinetic promoters. Here, the kinetics of the CO2 + tetra‐n‐butyl ammonium bromide (TBAB) semi‐clathrate hydrates system in the presence of two distinct nanofluid suspensions containing graphene oxide (GO) nanosheets and Al2O3 nanoparticles is evaluated. The results reveal that the kinetics of hydrate formation is inhibited by increasing the weight fraction of TBAB in aqueous solution. GO and Al2O3 are the most effective kinetic promoters for hydrates of (CO2 + TBAB). Furthermore, the aqueous solutions of TBAB + GO or Al2O3 noticeably increase the storage capacity compared to TBAB aqueous solution systems.

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Hydrate Stability Conditions of CO₂ + TBPB + Cyclopentane + Water System: Experimental Measurements and Thermodynamic Modeling

Cited by 7 publications

References 49 publications

Molecular Dynamics Simulation to Evaluate the Stability of Tetra-n-butyl Ammonium/Phosphonium Bromide Semiclathrate Hydrates in the Presence and Absence of Methane, Carbon Dioxide, Methanol, and Ethanol Molecules

Molecular Dynamics Simulation to Evaluate the Stability of Tetra-n-butyl Ammonium/Phosphonium Bromide Semiclathrate Hydrates in the Presence and Absence of Methane, Carbon Dioxide, Methanol, and Ethanol Molecules

A Novel Highly Stable Carbon Dioxide Hydrate from a New Synergic Additive Mixture: Experimental and Theoretical Surveys

Effects of Graphene Oxide Nanosheets and Al₂O₃Nanoparticles on CO₂Uptake in Semi‐clathrate Hydrates

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Hydrate Stability Conditions of CO2 + TBPB + Cyclopentane + Water System: Experimental Measurements and Thermodynamic Modeling

Cited by 7 publications

References 49 publications

Molecular Dynamics Simulation to Evaluate the Stability of Tetra-n-butyl Ammonium/Phosphonium Bromide Semiclathrate Hydrates in the Presence and Absence of Methane, Carbon Dioxide, Methanol, and Ethanol Molecules

Molecular Dynamics Simulation to Evaluate the Stability of Tetra-n-butyl Ammonium/Phosphonium Bromide Semiclathrate Hydrates in the Presence and Absence of Methane, Carbon Dioxide, Methanol, and Ethanol Molecules

A Novel Highly Stable Carbon Dioxide Hydrate from a New Synergic Additive Mixture: Experimental and Theoretical Surveys

Effects of Graphene Oxide Nanosheets and Al2O3Nanoparticles on CO2Uptake in Semi‐clathrate Hydrates

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Product

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Hydrate Stability Conditions of CO₂ + TBPB + Cyclopentane + Water System: Experimental Measurements and Thermodynamic Modeling

Effects of Graphene Oxide Nanosheets and Al₂O₃Nanoparticles on CO₂Uptake in Semi‐clathrate Hydrates