Effect of HFE254 or Cyclopentanone on Phase Equilibrium Dissociation Conditions for Carbon Dioxide Hydrate

Song, Jia; Sun, Zhaolin; Li, Rong; Dai, Meng-Ling

doi:10.1021/acs.jced.1c00063

Cited by 6 publications

(3 citation statements)

References 39 publications

(57 reference statements)

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“…By using the additive that is slightly soluble in water, the CO 2 + H 2 O + additive experimental system should have three constituents and four phases. According to the Gibbs phase rule, and the studies of Mooijer-Van Den Heuvel et al and Sun et al, , a four-phase equilibrium has one degree of freedom in ternary systems, and the concentration of the additive in the experimental system will not affect the equilibrium conditions of the hydrate system.…”

Section: Methodsmentioning

confidence: 99%

Measurements for the Dissociation Condition of Carbon Dioxide Hydrate with each Additive of Cyclopentanol, Cyclohexanol, Cycloheptanol, Cyclohexanone, or Cycloheptanone

Khudaida

Lin

2023

J. Chem. Eng. Data

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In this study, the equilibrium conditions for the dissociation of carbon dioxide hydrate in the presence of various additives were examined. To provide new experimental data and discuss the additive effect of cyclic ketones and cyclic alcohols, the equilibrium dissociation temperatures and pressures for carbon dioxide hydrates with the additive of cyclopentanol, cyclohexnol, cycloheptanol, cyclohexanone, or cycloheptanone were measured by an isochoric method. The experimental data were taken at a pressure range of 1.7 to 3.5 MPa and a concentration of 5 wt %. The Clausius–Clapeyron equation was used to speculate the structure of carbon dioxide hydrate with these additives. It was found that the additives of cyclohexanone and cycloheptanone had an inhibitory effect on the formation of carbon dioxide hydrates with the sI structure. Cycloheptanol had a slight inhibitory effect on the formation of carbon dioxide hydrates at lower temperatures, but this effect disappeared at higher temperatures, and this additive also belongs to the sI structure. The addition of cyclopentanol and cyclohexnol additives showed a promotion effect in a low-pressure region on the formation of carbon dioxide hydrates, and the sII hydrate can be produced when adding these two additives.

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Section: Methodsmentioning

confidence: 99%

Measurements for the Dissociation Condition of Carbon Dioxide Hydrate with each Additive of Cyclopentanol, Cyclohexanol, Cycloheptanol, Cyclohexanone, or Cycloheptanone

Khudaida

Lin

2023

J. Chem. Eng. Data

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“… a T exp. : Experimental equilibrium temperature of hydrate at corresponding pressure in the presence of promoter (CPN, NPA, FCP, HCFC141b, CH, HFC-134a, and CP , ). (*): Estimated from thermodynamic modeling. − …”

Section: Simulation Methodologymentioning

confidence: 99%

“…It should be mentioned that CO 2 and NF 3 sI hydrates were simulated at 3/ 10 MPa and 273/283/293 K. In addition, simulations for the case of 75% cage occupancy filled by CO 2 and NF 3 molecules were performed at 3/10 MPa and 283 K. Also, the summary of simulation conditions and guest compositions in the initial configuration of CO 2 /CO 2 + CH 4 sII hydrates in the presence of different promoters is presented in Table 2. To provide the initial simulations, all small cages were filled with CO 2 or CH 4 58 NPA, 59 FCP, 60 HCFC141b, 61 CH, 62 HFC-134a, 63 and CP 41,42 ). (*): Estimated from thermodynamic modeling.…”

Section: Simulation Methodologymentioning

confidence: 99%

Molecular Dynamics Simulation Studies on the Stability and Dissociation of Clathrate Hydrates of Single and Double Greenhouse Gases

et al. 2022

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Comprehending and controlling the stability and dissociation of greenhouse gases hydrates are critical for a variety of hydrate-based industrial applications, such as greenhouse gas separation, sequestration, or utilization. Although the promotion effects of greenhouse F-gases (F-promoters) and new cyclic promoters on CO2 hydrates have been acknowledged, the involved molecular mechanisms are poorly understood. This work was therefore conducted to investigate the intermolecular mechanisms of the properties of CO2 and NF3 hydrates using molecular dynamics (MD) simulation to better understand their stability and dissociation and the effects of thermodynamic conditions as well as cage occupancy. In addition, the stability of CO2/CO2 + CH4 hydrates in the presence of seven thermodynamic hydrate promoters (THPs) from different molecular groups or substituents was evaluated. Results reveal that after the breakup of the hydrate, the propensity of NF3 to form nanobubbles is more than that of CO2 molecules. The relative concentration distribution of partially occupied hydrates was also found to be greater than that of completely filled by guest gases. MD simulation results of CO2 double and mixed hydrates also show that the type of large molecular guests in the large cages plays a major role in the stabilization of the clathrate hydrate network. The structural properties, however, indicate that the resistance against being dissociated for CO2 + promoter can be somewhat increased when half of the CO2 molecules in small cages is replaced by CH4. In addition, the existence of neopentyl alcohol in large cavities was found to facilitate the process of hydrate dissociation by making new hydrogen bonds between hydroxyl groups and water molecules. Among studied systems with THPs, cyclopentane, and cyclohexane in comparison with F-promoters seem to be more susceptible to maintaining the stability of CO2 clathrate hydrate.

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Equilibrium conditions hydrate dissociation of CO2 + cyclopentene or tetrahydropyran + H2O

Song

Sun

et al. 2021

The Journal of Chemical Thermodynamics

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Effect of HFE254 or Cyclopentanone on Phase Equilibrium Dissociation Conditions for Carbon Dioxide Hydrate

Cited by 6 publications

References 39 publications

Measurements for the Dissociation Condition of Carbon Dioxide Hydrate with each Additive of Cyclopentanol, Cyclohexanol, Cycloheptanol, Cyclohexanone, or Cycloheptanone

Measurements for the Dissociation Condition of Carbon Dioxide Hydrate with each Additive of Cyclopentanol, Cyclohexanol, Cycloheptanol, Cyclohexanone, or Cycloheptanone

Molecular Dynamics Simulation Studies on the Stability and Dissociation of Clathrate Hydrates of Single and Double Greenhouse Gases

Equilibrium conditions hydrate dissociation of CO2 + cyclopentene or tetrahydropyran + H2O

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