Prediction of critical properties and boiling point of fluorine/chlorine-containing refrigerants

Li, Qibin; Ren, Jiahui; Liu, Yu; Zhou, Yingjie

doi:10.1016/j.ijrefrig.2022.06.024

Cited by 20 publications

(6 citation statements)

References 23 publications

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“…The cut-off radius of the short-distance L-J potential function was 1.5 nm, and the long-distance electrostatic interactions were solved using the Particle-Particle Particle-Mesh (PPPM) [ 35 ] method. The Newtonian equation of motion for each atom was solved using the Velocity-Verlet algorithm [ 36 ] with a time step of 1 fs. The Nosé-Hoover thermostat was applied to keep the system at a constant temperature of 298 K. Additionally, periodic boundary conditions were applied in each dimension.…”

Section: Molecular Simulation Detailsmentioning

confidence: 99%

Coalescence and Break-Up Behaviors of Nanodroplets under AC Electric Field

et al. 2023

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Water must be separated from water-in-oil (W/O) emulsion because of the corrosion it brings to the relative equipment in the process of transportation and storage. It is an effective method to apply external electric field to achieve high performance of separating small, dispersed water droplets from W/O emulsion; however, the coalescing micromechanism of such small salty droplets under AC electric field is unclear. In this paper, molecular dynamics simulation was adopted to investigate the coalescence and separation process of two NaCl-aqueous droplets under AC electric field and discuss the effect of AC electric field frequency, as well as the time required for contacting, the critical electric field strength, the dynamic coalescence process and the stability of the final merged droplet. The results show that the critical electric field strength of the droplet coalescence increases with the increase of frequency, while the time required for droplet contacting becomes shorter. The shrinkage function curve was applied to characterize the droplet coalescence effect and it was found that the droplets coalescence and form a nearly spherical droplet under the AC electric field with a frequency of 1.25 GHz and strength of 0.5 V/nm. When the electric field frequency is 10 GHZ, the merged droplet presents a periodic fluctuation with the same period as the AC electric field, which mainly depends on the periodic movement of cations and anions under the AC electric field. The results can provide theoretical basis for the practical application of electrostatic demulsification technology in the petroleum or chemical industry from the microscopic perspective.

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Section: Molecular Simulation Detailsmentioning

confidence: 99%

Coalescence and Break-Up Behaviors of Nanodroplets under AC Electric Field

et al. 2023

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“…However, the efficiency of ORC is relatively low because of the low temperature of heating source. Since the working fluid plays as the energy carrier in the thermodynamic cycles, the properties optimization of organic refrigerants could result in the efficiency enhancement of ORC (Su et al, 2017;Wang et al, 2020;Li et al, 2022). One practical method is using the zeotropic mixture as working fluids, which have extensively reported (Wang et al, 2019;McLinden and Huber, 2020;Zhu et al, 2021).…”

Section: Introductionmentioning

confidence: 99%

The adsorption and desorption processes of organic working fluids R1234yf, R134a, R32 in MOF-5 and Co-MOF-74: a molecular simulation study

Chen

2024

Front. Energy Res.

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The combination of nanoporous materials with organic working fluids holds the promise of further enhancing the performance of refrigerants based thermodynamics cycles. In this study, the adsorption and desorption properties of several organic refrigerants, e.g., R1234yf, R134a, R32, and their mixtures in metal-organic framework materials MOF-5 and Co-MOF-74 are investigated via molecular dynamics methods. The results indicate that the adsorption capacity is inversely proportional to the temperature during the adsorption process, and the adsorption capacity of the R1234yf/R32 mixture (molar ratio 2:1) is higher than that of the corresponding pure working fluids. The desorption amount, desorption regeneration rate, and desorption heat are directly proportional to the temperature. The interactions between different molecular atoms in the mixed working fluids promote the desorption process.

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“…The impact of n-pentane decomposition on the supercritical ORC system performance was studied by Dai et al (Andersen and Bruno, 2005), they found that the condensation pressure was increased by the generation of non-condensable gaseous produces. Therefore, thermal stability of working fluid is one of the key factors to be considered in the screening of working fluids (Pu et al, 2020;Xin et al, 2020;Li et al, 2022;Si et al, 2022).…”

Section: Introductionmentioning

confidence: 99%

Thermal decomposition of n-hexane in organic Rankine cycle: a study combined ReaxFF reactive molecular dynamic and density functional theory

Liu,

Wang,

Chen

et al. 2023

Front. Energy Res.

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The thermal decomposition mechanism of n-hexane is investigated by using density functional theory and ReaxFF force field. The initial decomposition reactions, the effect of temperature on thermal decomposition and first-order kinetics are analyzed. The results show that the C-C bonds in n-hexane molecule are more easily decomposed than that of C-H bonds, and the breakage of C3-C4 bond is the main initial decomposition reaction. The main decomposition products of n-hexane are H2, CH4, C2H2, C2H4, C2H6, and C3H6. The decomposition rate of n-hexane is accelerated by temperature. The apparent activation energy and pre-exponential factor of n-hexane thermal decomposition are 209.8 kJ mol−1 and 1.1 × 1013 s−1, respectively.

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Prediction of critical properties and boiling point of fluorine/chlorine-containing refrigerants

Cited by 20 publications

References 23 publications

Coalescence and Break-Up Behaviors of Nanodroplets under AC Electric Field

Coalescence and Break-Up Behaviors of Nanodroplets under AC Electric Field

The adsorption and desorption processes of organic working fluids R1234yf, R134a, R32 in MOF-5 and Co-MOF-74: a molecular simulation study

Thermal decomposition of n-hexane in organic Rankine cycle: a study combined ReaxFF reactive molecular dynamic and density functional theory

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