Molecular dynamics simulation of the transport properties and condensation mechanism of carbon dioxide

Cao, Hengguang; Cao, Xuewen; Chen, Junwen; Zhao, Xiangyang; Ding, Gaoya; Guo, Dan; Liu, Yang; Li, Hao; Bian, Jiang

doi:10.1016/j.jngse.2022.104692

Cited by 10 publications

(1 citation statement)

References 38 publications

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“…PLNG technology allows natural gas to contain up to 3-6% CO2, thus condensation [7], crystallization [8] and frost [9] phase change precipitation of CO2, heavy hydrocarbons and other impurity gases can occur during the natural gas cooling process. During the contact condensation of CO2 gas on the heat exchanger surface, the wettability of CO2 droplets on the heat exchanger surface directly affects the heat transfer thermal resistance of the heat exchanger [10], which then affects the heat transfer efficiency of methane and ethane in the heat exchanger.…”

Section: Introductionmentioning

confidence: 99%

Wetting Behavior of CO₂ Droplets on Smooth Solid Surface: Molecular Simulation Perspective

Cao,

Zhao

et al. 2023

J. Phys.: Conf. Ser.

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The wettability of droplets on solid surfaces is important for accurately revealing the microscopic mechanisms of gas condensation nucleation and droplet growth. During the contact condensation of CO2 gas on the heat exchanger surface in the pressurized liquefied natural gas technology, the wettability of CO2 droplets on the heat exchanger surface directly affects the heat transfer thermal resistance of the heat exchanger, which then affects the heat transfer efficiency of methane and ethane in the heat exchanger. Therefore, molecular dynamics simulations were used to study the spreading process and wetting patterns of nanoscale CO2 droplets on different energy surfaces. The results show that as the potential well depth ε of the wall atoms increases, the intensity of the solid-liquid interaction increases and the corresponding surface energy increases accordingly, showing different droplet spreading rates and wetting characteristics. Unlike the interfacial characteristics of macroscopic droplets, there are significant fluctuations at the gas-liquid interface of droplets on the molecular scale, but microdroplets can still form a specific contact angle after spreading on different energy surfaces in a statistical sense, and this contact angle decreases with increasing intensity of solid-liquid interaction. The low-energy surface at potential well depths ε less than 266 J·mol-1 exhibits a CO2-phobicity, and the surface becomes CO2-philic as the potential well depth continues to increase. The trend of the contact angle of CO2 droplets affected by temperature is the same as that of the center-of-mass height, which characterizes the spreading morphology of CO2 droplets. As the temperature increases, the contact angle decreases due to the further spreading and wetting of droplets on different energy surfaces. As the CO2-philicity of the surface gets higher, the contact angle decreases to a greater extent.

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Section: Introductionmentioning

confidence: 99%

Wetting Behavior of CO₂ Droplets on Smooth Solid Surface: Molecular Simulation Perspective

Cao,

Zhao

et al. 2023

J. Phys.: Conf. Ser.

Self Cite

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Intensifying CO2 condensation in the flue gas through the supersonic separators by hydrogen enriching: A computational study

Sahami,

Ghassemi

2024

Chemical Engineering and Processing - Process Intensification

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Molecular dynamics study on desublimation and crystal nucleation of carbon dioxide on a low temperature surface

Ren,

Wang,

Qiu

et al. 2024

Energy

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Molecular dynamics simulation of the transport properties and condensation mechanism of carbon dioxide

Cited by 10 publications

References 38 publications

Wetting Behavior of CO₂ Droplets on Smooth Solid Surface: Molecular Simulation Perspective

Wetting Behavior of CO₂ Droplets on Smooth Solid Surface: Molecular Simulation Perspective

Intensifying CO2 condensation in the flue gas through the supersonic separators by hydrogen enriching: A computational study

Molecular dynamics study on desublimation and crystal nucleation of carbon dioxide on a low temperature surface

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Molecular dynamics simulation of the transport properties and condensation mechanism of carbon dioxide

Cited by 10 publications

References 38 publications

Wetting Behavior of CO2 Droplets on Smooth Solid Surface: Molecular Simulation Perspective

Wetting Behavior of CO2 Droplets on Smooth Solid Surface: Molecular Simulation Perspective

Intensifying CO2 condensation in the flue gas through the supersonic separators by hydrogen enriching: A computational study

Molecular dynamics study on desublimation and crystal nucleation of carbon dioxide on a low temperature surface

Contact Info

Product

Resources

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Wetting Behavior of CO₂ Droplets on Smooth Solid Surface: Molecular Simulation Perspective

Wetting Behavior of CO₂ Droplets on Smooth Solid Surface: Molecular Simulation Perspective