Thermodynamically‐consistent flash calculation in energy industry: From iterative schemes to a unified thermodynamics‐informed neural network

Tao, Zhang; Sun, Shuyu; Bai, Hua

doi:10.1002/er.8234

Cited by 21 publications

(13 citation statements)

References 42 publications

(59 reference statements)

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“…Since then, Qin et al (2008), Ghafri (2014), and Loring et al (2017) have used different experimental methods to measure the gas–liquid equilibrium data of the CO 2 + CH 4 + H 2 O ternary system at temperatures and pressures of 323.15–423.15 K and 1–20 MPa, respectively. However, the accuracy of the experimental data requires further verification and analysis. − , Zirrahi et al (2012) redefined the mutual parameters between gases in the equation of state of Peng and Robinson using the existing mixed gas solubility experimental data. The prediction deviation of the solubility of acid mixed gas in water is less than 5% .…”

Section: Introductionmentioning

confidence: 99%

“…17 However, the accuracy of the experimental data requires further verification and analysis. [18][19][20]46 Zirrahi et al (2012) redefined the mutual parameters between gases in the equation of state of Peng and Robinson 21 using the existing mixed gas solubility experimental data. The prediction deviation of the solubility of acid mixed gas in water is less than 5%.…”

Section: Introductionmentioning

confidence: 99%

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Effects of Gas Dissolution on Gas Migration during Gas Invasion in Drilling

Sun

et al. 2022

ACS Omega

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Sour gas reservoirs (including CO2 and H2S) are vulnerable to gas invasion when drilling into reservoir sections. The high solubility of the invaded gas in drilling fluid makes the gas invasion monitoring “hidden” and “sudden” for later expansion, and the blowout risk increases. Accurate prediction of gas dissolution is highly significant for monitoring gas invasion. In this study, the gas–liquid flow control equations considering gas dissolution were established. Focusing on the gas dissolution effect, a solubility experiment for CO2 and CH4 in an aqueous solution was performed using a phase equilibrium device. The experimental and simulation results revealed that the addition of CO2 can significantly increase gas dissolution, and the presence of salts decreases it. For solubility prediction of pure CH4 and CO2, the fugacity–activity solubility model, calculated using the Peng–Robinson equation of state, was more accurate than the Soave–Redlich–Kwong equation of state. The Soave–Redlich–Kwong equation of state has higher accuracy for the CO2 and CH4 gas mixture. If the gas dissolution effect is considered for wellbore gas–liquid flow, the time required for the mud pit gain to reach the early warning value increases. When the contents of CO2 and H2S in intrusive gases are higher, the time for mud pit gain change monitored on the ground increases, the concealment increases, and the risk of blowout increases.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effects of Gas Dissolution on Gas Migration during Gas Invasion in Drilling

Sun

et al. 2022

ACS Omega

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“…They form the basis for the laws and principles of thermodynamics, which are fundamental to understanding energy transfer and transformation in physical and chemical systems. 59 The thermodynamic properties of the metaldecorated silicon carbon nanotube interaction with the hydrogen atom were assessed through mathematical methods to investigate the spontaneity of chemical equations and processes. The evaluation of thermodynamic properties takes on particular significance when probing the interaction between metal-doped silicon carbon nanotubes and hydrogen atoms.…”

Section: Noncovalent Interaction (Nci) Studymentioning

confidence: 99%

“…Thermodynamic properties are essential for understanding and analyzing the behavior of matter and energy in various physical and chemical processes. They form the basis for the laws and principles of thermodynamics, which are fundamental to understanding energy transfer and transformation in physical and chemical systems 59. The thermodynamic properties of the metaldecorated silicon carbon nanotube interaction with the hydrogen atom were assessed through mathematical methods to investigate the spontaneity of chemical equations and processes.…”

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confidence: 99%

Assessing the Performance of Transition Metals (M = Hf, Ti, and Zr) Decorated Silicon Carbide Nanotubes (M@SiCNTs) for Hydrogen Storage Applications: Insights from Theoretical Calculations

Chukwu,

Unimuke,

Trabelsi

et al. 2023

ACS Appl. Energy Mater.

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This study conducted a thorough evaluation of the hydrogen storage capabilities exhibited by silicon carbide nanotubes (SiCNTs) functionalized with transition metals (Ti, Hf, and Zr). The investigation utilized dispersion-corrected D3(BJ) density functional theory (DFT) computational methods at the B3LYP/ def2svp level of theory. The primary objective was to evaluate the potential of metal-decorated nanotubes for efficient molecular hydrogen storage while also examining the impact of transition metals as adsorption sites. The electronic characteristics of the pristine SiCNT, featuring an energy gap of 3.447 eV, underwent significant improvement upon decoration with specific metals (Ti@SiCNT, Zr@SiCNT, and Hf@SiCNT). The resulting energy values were 2.419, 1.559, and 1.875 eV, respectively. We further investigated the adsorption energy and hydrogen storage capacity of Ti@SiCNT, Zr@SiCNT, and Hf@SiCNT in the adsorption process of the nH 2 (n = 1−4) molecule. The adsorption energies varied from −0.245 to 0.375 eV, falling well within the hydrogen storage material range suggested by the US Department of Energy. This research contributes valuable insights into the potential of transition metal-functionalized SiCNTs as promising candidates for hydrogen storage applications. As hydrogen molecules were stepwise adsorbed, the adsorption energy followed the order of Ti > Zr > Hf, highlighting Ti and Zr's superior performance in multiple hydrogen adsorption scenarios. To assess hydrogen storage capacity and release, gravimetric analysis, desorption temperatures, and energies were considered. The average desorption energies were calculated as −3.544, −3.324, and −3.537 eV for 4H 2 _Ti@SiCNT, 4H 2 _Zr@SiCNT, and 4H 2 _Hf@SiCNT, respectively. As additional hydrogen molecules were removed, the desorption energy became more negative, indicating a greater favorability for hydrogen release across all systems. Based on the calculated adsorption energy, electronic properties, desorption energy, and weight percent of the nanomaterials, which align with DoE standards, it can be concluded that the studied materials exhibit highly promising attributes for hydrogen storage applications.

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“…Depending on the operating conditions, hydrogen can be transported from the location of production to its destination via pipelines, liquid tanker trucks, or long tube trailers. Pipeline transportation mixing with methane is a good choice to utilize the existing natural gas pipelines and to avoid duplicate construction, but the unique properties of hydrogen should be investigated further (Zhang et al, 2022a).…”

Section: Hydrogen Storage and Transportationmentioning

confidence: 99%