Vapor-liquid equilibria of CH4, CO2 and their binary system CH4 + CO2: A comparison between the molecular simulation and equation of state

Yang, Zhi; Gong, Maoqiong; Zhou, Yuan; Dong, Xueqiang; Li, Xiaodong; Li, HuiYa; Wu, Jianfeng

doi:10.1007/s11431-015-5785-4

Cited by 11 publications

(6 citation statements)

References 51 publications

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“…Case B is of interest because a 40 % methane and 60 % CO2 has a dew point close to 0 °C. Based on earlier evaluations mainly based on measurements and calculations from Yang et al (2015), Hovland (2017) concluded that below 58 % CO2, no condensation would appear if the temperature is kept above -3 °C. The calculated cricondenterms with different models have a maximum deviation of 2.2 °C.…”

Section: Simulation Of Compression Of Dry Methane/co2 Mixture (Case Amentioning

confidence: 99%

Simulation of Condensation in Compressed Raw Biogas Using Aspen HYSYS

Øi¹,

Hovland²

2018

Linköping Electronic Conference Proceedings

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Raw biogas typically contains 60 % methane, 40 % CO2, small amounts of other components and is saturated with water. It is a question whether raw biogas can be compressed to high pressures without condensation. The aim of this work is to calculate the condensation limit under different conditions with varied temperature, pressure and gas composition using different equilibrium models. Traditionally, gas mixtures of methane, CO2 and water are calculated in a process simulation program with standard models like Peng-Robinson (PR) and Soave-Redlich-Kwong (SRK). PR and SRK with the α-function replaced with a Twu αfunction were also evaluated. For mixtures with only methane and CO2 (dry biogas) all the models gave similar results. Under normal ambient temperatures (above 0 °C), a dry mixture with more than 40 % methane will not give any condensation. For biogas saturated with water, the different models gave similar results up to about 70 bar when binary coefficients were included, but above this pressure there were significant deviations between the models. The PR and SRK with standard or Twu α-function gave reasonable results for the dew-point predictions, but above about 70 bar the uncertainty increases.

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Section: Simulation Of Compression Of Dry Methane/co2 Mixture (Case Amentioning

confidence: 99%

Simulation of Condensation in Compressed Raw Biogas Using Aspen HYSYS

Øi¹,

Hovland²

2018

Linköping Electronic Conference Proceedings

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“…Furthermore, some modeling and EoS improvement studies have been carried out to obtain more accurate thermodynamic properties of CO 2 multicomponent mixtures in CCUS. 39,40 Li et al 16 summarized the thermodynamic models for PVTxy properties of CO 2 mixtures related to CCUS developed before 2009, which included some models used for the CO 2 − CH 4 system. After Li et al, 16 some new studies employed the cubic, SAFT-based, Soave−Benedict−Webb−Rubin (SBWR), Groupe Europeén de Recherches Gazieres (GERG), Helmholtz energy model, and other EoSs, or their combinations, for thermodynamic properties modeling of the CO 2 −CH 4 system.…”

Section: Review Of Density Measurements Andmentioning

confidence: 99%

“…SAFT-based EoSs were shown to be more accurate for the VLE and the density modeling. Yang et al 40 employed a molecular simulation method to predict the VLE properties of CO 2 , CH 4 , and their mixtures and compared the method with cubic and PC-SAFT EoS. They showed that PC-SAFT and the molecular simulation method, in which accurate molecular parameters contribute to a direct and deep understanding of the molecular characteristics, had better adaptabilities for both the pure and mixed systems.…”

Section: Review Of Density Measurements Andmentioning

confidence: 99%

“…Then, cubic equations of state, such as the Peng–Robinson (PR) and Soave–Redlich–Kwong (SRK) EoS, ,, GERG EoS, ,− and PC-SAFT EoS, were used, respectively, to compare with the measured density data of the aforementioned experimental literature. Furthermore, some modeling and EoS improvement studies have been carried out to obtain more accurate thermodynamic properties of CO 2 multicomponent mixtures in CCUS. , …”

Section: Review Of Density Measurements and Modeling Of The Co2–ch4 S...mentioning

confidence: 99%

“…SAFT-based EoSs were shown to be more accurate for the VLE and the density modeling. Yang et al . employed a molecular simulation method to predict the VLE properties of CO 2 , CH 4 , and their mixtures and compared the method with cubic and PC-SAFT EoS.…”

Section: Review Of Density Measurements and Modeling Of The Co2–ch4 S...mentioning

confidence: 99%

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Density Characteristics of the CO₂–CH₄ Binary System: Experimental Data at 313–353 K and 3–18 MPa and Modeling from the PC-SAFT EoS

Liu

Zhao

et al. 2018

J. Chem. Eng. Data

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Accurate density data and a predictive equation of state (EoS) for the CO2–CH4 system are significantly important for the application of natural gas purification and carbon capture, utilization, and storage (CCUS). In this work, densities of the CO2–CH4 binary system with CO2 mole fractions ranging from 0.0998 to 0.8988 were measured at temperatures of 313–353 K and pressures of 3–18 MPa using a magnetic suspension balance, and the compressibility factors and the relative combined standard uncertainties were also calculated correspondingly. The PC-SAFT EoS was employed for the density modeling, and the PR EoS was used for comparison. The measured density data in this work and experimental density data from the literature were used to optimize the binary interaction parameter k ij in the PC-SAFT EoS and PR EoS. The predicting abilities of PC-SAFT and PR EoS with the optimized k ij were compared to the case without binary interaction (k ij = 0). The PC-SAFT EoS with the optimized k ij had better performance than the PR EoS with optimized k ij , and it could predict the density properties of the CO2–CH4 system accurately, with an average absolute deviation (AAD) of 1.16%. Modelings from PC-SAFT with and without the optimized k ij were then compared with the measured densities obtained in this work. The relative deviations for the calculation from PC-SAFT with the optimized k ij were within the range from −3.93 to 2.94%. Moreover, the CO2–CH4 binary systems with CO2 mole fractions of 0.7985 and 0.8988 in this work can be regarded as CO2-rich fluids, and their density reductions compared with pure CO2 were evaluated for the measured density data and the values calculated from the modified PC-SAFT.

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Gas adsorption in Mg‐porphyrin‐based porous organic frameworks: A computational simulation by first‐principles derived force field

Pang

Zhang

2017

J Comput Chem

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A novel type of porous organic frameworks, based on Mg-porphyrin, with diamond-like topology, named POF-Mgs is computationally designed, and the gas uptakes of CO , H , N , and H O in POF-Mgs are investigated by Grand canonical Monte Carlo simulations based on first-principles derived force fields (FF). The FF, which describes the interactions between POF-Mgs and gases, are fitted by dispersion corrected double-hybrid density functional theory, B2PLYP-D3. The good agreement between the obtained FF and the first-principle energies data confirms the reliability of the FF. Furthermore our simulation shows the presence of a small amount of H O (≤ 0.01 kPa) does not much affect the adsorption quantity of CO , but the presence of higher partial pressure of H O (≥ 0.1 kPa) results in the CO adsorption decrease significantly. The good performance of POF-Mgs in the simulation inspires us to design novel porous materials experimentally for gas adsorption and purification. © 2017 Wiley Periodicals, Inc.

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Vapor-liquid equilibria of CH4, CO2 and their binary system CH4 + CO2: A comparison between the molecular simulation and equation of state

Cited by 11 publications

References 51 publications

Simulation of Condensation in Compressed Raw Biogas Using Aspen HYSYS

Simulation of Condensation in Compressed Raw Biogas Using Aspen HYSYS

Density Characteristics of the CO₂–CH₄ Binary System: Experimental Data at 313–353 K and 3–18 MPa and Modeling from the PC-SAFT EoS

Gas adsorption in Mg‐porphyrin‐based porous organic frameworks: A computational simulation by first‐principles derived force field

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Vapor-liquid equilibria of CH4, CO2 and their binary system CH4 + CO2: A comparison between the molecular simulation and equation of state

Cited by 11 publications

References 51 publications

Simulation of Condensation in Compressed Raw Biogas Using Aspen HYSYS

Simulation of Condensation in Compressed Raw Biogas Using Aspen HYSYS

Density Characteristics of the CO2–CH4 Binary System: Experimental Data at 313–353 K and 3–18 MPa and Modeling from the PC-SAFT EoS

Gas adsorption in Mg‐porphyrin‐based porous organic frameworks: A computational simulation by first‐principles derived force field

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Product

Resources

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Density Characteristics of the CO₂–CH₄ Binary System: Experimental Data at 313–353 K and 3–18 MPa and Modeling from the PC-SAFT EoS