Article
Engineering, Chemical
Sebastian Ovalle, Camilo Martinez, Juan G. Beltran
Summary: The HLV equilibrium conditions of two ternary gas mixtures were investigated in this study, and it was found that the long experimental times pose a challenge for multicomponent systems. The technique used in this research bypasses these limitations and provides fast and reproducible HLV equilibrium data for gas-dominated systems.
CANADIAN JOURNAL OF CHEMICAL ENGINEERING
(2023)
Article
Thermodynamics
Khashayar Nasrifar, Jafar Javanmardi, Ali Rasoolzadeh, Amin Shoushtari
Summary: This work investigates the equilibrium hydrate disappearance conditions of methane + propane/water and successfully replicates the natural gas/water system. The experiments confirm that the presence of propane significantly promotes the disappearance of methane hydrate. Additionally, a statistical model is used to predict the experimental data accurately.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2022)
Article
Chemistry, Multidisciplinary
Yong Chen, Chen Chen, Amadeu K. Sum
Summary: Through systematic molecular dynamic simulations, this study provides detailed insights into the nucleation and crystal growth mechanism of mixed type II clathrate structures, revealing uncorrelated uptake rates of methane and propane molecules in different solution compositions. The coexistence of type I and type II structures in the solid phase has been captured, indicating that type I patterns appear earlier than thermodynamically preferred type II structures.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Engineering, Environmental
Yinghua Gong, Rais Mendgaziev, Wei Hu, Yingzhou Li, Zhi Li, Andrey S. Stoporev, Andrey Yu Manakov, Vladimir A. Vinokurov, Tianduo Li, Anton P. Semenov
Summary: This study systematically investigates urea as a promising and green gas hydrate inhibitor. Urea was found to decrease the equilibrium temperature of hydrates formation, acting as a thermodynamic hydrate inhibitor. Despite having medium anti-hydrate activity, urea is considered safer for the environment and more cost-effective compared to other compounds. Its application is justified if only a slight shift in the hydrate equilibrium curve is required.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
M. Shevchenko, A. Ilyushechkin, H. Abdeyazdan, E. Jak
Summary: The phase equilibria of PbO-SnO-SnO2-SiO2 slags were studied through high-temperature equilibration and electron probe X-ray microanalysis, providing accurate characterization of the system. Parameters of the thermodynamic models for all phases were obtained, and a detailed review was conducted to reevaluate the properties of SnO and SnO2 slag endmembers.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Thermodynamics
Khashayar Nasrifar, Jafar Javanmardi, Ali Rasoolzadeh, Amin Shoushtari
Summary: This work investigates the disappearance conditions of natural gas hydrates in the methane + propane/water system. The presence of propane is found to significantly promote the disappearance of methane hydrates. A statistical model is used to describe the experimental data and successfully predicts the results.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2022)
Article
Materials Science, Ceramics
Hamed Abdeyazdan, Maksym Shevchenko, Evgueni Jak
Summary: An integrated experimental and thermodynamic modeling investigation was conducted to characterize the phase equilibria in the PbO-NiO-SiO2 system, providing new experimental data and developing a thermodynamic database for a better understanding of the chemical reactions in Ni-containing Pb processing slags.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Ceramics
Peide Luo, Xiang Wu, Wenhui Xiao, Fan Zhang, Yao Wang, Dandan Huang, Yong Du
Summary: The phase relations in the ZrO2-Ta2O5-Nb2O5 system were experimentally investigated and thermodynamically modeled. It was found that Ta2O5 and Nb2O5 phases substantially extend into the ternary system, forming a continuous solid solution. Despite initial difficulties in reproducing experimental results, the introduction of ternary mixing parameters allowed for improved thermodynamic descriptions and successful validation of the data.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
Arezoo Azimi, Jafar Javanmardi, Amir H. Mohammadi
Summary: A thermodynamic model based on the dissociation enthalpy of clathrate hydrate and water activity in porous medium is introduced to predict the stability conditions of clathrate hydrates. The model is capable of predicting the dissociation conditions of simple and mixed-clathrate hydrates in various porous media and under a wide range of operating conditions, confirming that the inhibition effect of porous medium increases as pore diameter decreases.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Thermodynamics
Abdulla Alassi, Antonin Chapoy, Rod Burgass
Summary: In this study, the minimum water content required for hydrate formation in ethane was determined using the sCPA-SRK equation of state, classical mixing rules, and solid solution theory. The model achieved an average deviation of 9.25% compared to measurements and literature data. A novel method was used to obtain new water content measurements in liquid ethane, with an average deviation of 4.61%. The model was also successful in predicting ethane solubility and hydrate dissociation points.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Guocheng Yang, Guoliang Ding, Jie Chen, Wengang Yang, Suyang Hu
Summary: The study investigated the heat transfer coefficients of ethane/propane mixtures in a vertical HBHX test sample, finding that the maximum heat transfer coefficient occurs at a vapor quality of around 0.8, and the variation of heat transfer coefficient is different at low and high ethane mass fractions. Additionally, a correlation for heat transfer coefficient was developed and showed good agreement with experimental data.
APPLIED THERMAL ENGINEERING
(2021)
Article
Thermodynamics
Yang Xiao, Ai-Rong Li, Jingjing Wu, Bin Li, Hao Yao
Summary: A thermodynamic model was developed to calculate the temperature, pressure, separation efficiency, and separation factor of the CO2-N2-THF/H2O system at three-phase equilibrium. The results showed that THF had a promotion effect in reducing the temperature and pressure of CO2 hydrate formation.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2023)
Article
Materials Science, Multidisciplinary
Qingsong Tong, Jing Ge, Maohua Rong, Jielong Li, Jian Jiao, Lu Zhang, Jiang Wang
Summary: In this work, thermodynamic modeling of the Ag-Cu-Sn ternary system was performed using the CALPHAD method, and a set of self-consistent thermodynamic parameters was obtained.
Article
Metallurgy & Metallurgical Engineering
Yu Zhang, Biao Hu, Yu-chao Shi, Shu-hong Liu, Yong DU, Jie-qiong Hu
Summary: The phase equilibria of the Ag-Sn-Zr ternary system were studied via thermodynamic modeling and key experiments. The isothermal sections and solidification behavior of the system were determined through XRD, SEM/EDS and as-cast alloy analysis. The solubilities of Zr, Sn and Ag in binary compounds of the Ag-Sn, Ag-Zr and Sn-Zr systems were measured. No ternary compound was found. Thermodynamic assessment was carried out using the CALPHAD approach and a set of thermodynamic parameters were obtained. The calculated results were in good agreement with experimental data, and the solidification behaviors of as-cast alloys were successfully simulated.
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
(2023)
Review
Materials Science, Ceramics
Elmira Moosavi-Khoonsari, Jesus Alejandro Arias-Hernandez, Sun Yong Kwon
Summary: Knowledge of thermodynamics and phase equilibria of oxidic materials is critical for advancements in ceramics and glass. Computational thermodynamics has made it possible to predict phase diagrams and chemical reactions, but challenges remain due to unidentified thermodynamic properties of many oxides. Developing a universal model for estimating oxide properties with reliable extrapolation capacity is key. Atomistic models are insufficient, while group contribution-based methods, like the polyhedron model, show potential but need improvements. This paper presents the background and current state of the polyhedron model, discussing its strengths, weaknesses, and the potential for developing an improved version using artificial intelligence.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Engineering, Environmental
Wonjung Choi, Woojin Go, Yohan Lee, Junghoon Mok, Yongwon Seo
Summary: This study investigated the kinetics of guest exchange in sII hydrate - flue gas replacement and elucidated the replacement mechanism and guest exchange characteristics. The results showed that at higher pressure during replacement, increased CO2 inclusion led to higher production of CH4 and C3H8 and a lower N-2/CO2 ratio in the hydrate phase. Additionally, molecular dynamics simulations demonstrated that the expansion or shrinkage of hydrate cages caused by guest exchange had a significant impact on the lattice parameter of the replaced hydrates.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Thermodynamics
Joonseop Lee, Dongyoung Lee, Yongwon Seo
Summary: This study investigated the complex phase behavior and structures of natural gas hydrates containing large molecule guest substances (LMGSs). Methylcyclopentane (MCP) and 2,2-dimethylbutane (neohexane, NH) were chosen as LMGSs for CH4 (90%) + C3H8 (10%) hydrates. The presence of LMGSs did not affect the equilibrium curves of the CH4 + C3H8 hydrates, with CH4 and LMGSs primarily in sH and CH4 and C3H8 encapsulated in sII. The experimental results provide insights into the role of LMGSs in natural gas hydrates.
Article
Multidisciplinary Sciences
Sung Eun Kim, Yongwon Seo, Junshik Hwang, Hongkyu Yoon, Jonghyun Lee
Summary: Stochastic network modeling is often limited by high computational costs, but this study shows that DCGANs can effectively reproduce drainage networks using a novel connectivity-informed method. By converting drainage network images to directional information and training the network with different samples, DCGANs outperformed traditional methods in generating accurate drainage networks. This highlights the potential of DCGANs in high contrast images common in earth and material sciences.
SCIENTIFIC REPORTS
(2021)
Article
Engineering, Environmental
Gyeol Ko, Joonseop Lee, Yongwon Seo
Summary: The feasibility of hydrate-based sulfur hexafluoride (SF6) separation was examined by measuring the three-phase equilibria of SF6 + N-2 hydrates, constructing a pressure-composition diagram, identifying the hydrate type using powder X-ray diffraction, and measuring the dissociation enthalpy with a high-pressure micro-differential scanning calorimeter. Experimental results demonstrated the selective capture of SF6 in the hydrate phase, with the hydrate-based method requiring lower initial concentration and pressure compared to the liquefaction method.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Energy & Fuels
Joonseop Lee, Gyeol Ko, Junghoon Mok, Yongwon Seo
Summary: The study investigated the complex phase behaviors and structural coexistence of NGHs containing LMGSs, revealing the coexistence of sII and sH hydrates in CH4 + C2H6 + LMGS + water mixtures through NMR and PXRD analysis. The findings provide insights into the formation and dissociation processes of these hydrates, with sII being the final structure at equilibrium dissociation points.
Article
Thermodynamics
Wonjung Choi, Junghoon Mok, Yohan Lee, Jaehyoung Lee, Yongwon Seo
Summary: The study experimentally investigated three driving forces for the dissociation of CH4 hydrates and found that a constant modified chemical potential-based driving force (Δμ) can consistently control the depressurization process, demonstrating remarkable consistency across a wide temperature range.
Article
Engineering, Environmental
Junghoon Mok, Wonjung Choi, Yongwon Seo
Summary: This study investigated the thermodynamic stability and kinetic growth behavior of HFC-152a hydrate, finding that HFC-152a hydrate has a higher hydration capacity in the presence of NaCl. The results suggest that HFC-152a may be a superior candidate for the HBD process.
Article
Thermodynamics
Junghoon Mok, Wonjung Choi, Jonghyuk Lee, Yongwon Seo
Summary: The guest swapping process of CH4 - CO2 + N-2 replacement in NGH reservoirs can be influenced by pressure and temperature conditions, leading to accelerated CO2 and enhanced N-2 inclusion during the replacement process. This study provides valuable insights into the replacement mechanism occurring in NGH reservoirs with different conditions.
Article
Engineering, Environmental
Woojin Go, Dongyoung Lee, Yongwon Seo
Summary: The study suggests that glycine is the best kinetic hydrate inhibitor among urea, acetamide, and glycine, while combinations of urea and acetamide, urea and glycine, and acetamide and glycine, show synergistic inhibition effects on CH4 hydrate. Among these combinations, urea and acetamide exhibit the best synergism. The findings also highlight the potential of hydrophilic monomeric substances as effective KHIs and propose a new method to understand the mechanism of hydrate inhibition through experimental and computational analyses.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Engineering, Chemical
Junghoon Mok, Wonjung Choi, Yongwon Seo
Summary: This study examined the thermodynamic and kinetic features of different gas hydrate formers to determine the energy-efficient gaseous hydrate former for hydrate-based desalination (HBD). The results showed that the efficiency of HBD was affected by factors such as initial salinity, operating pressure, and initial subcooling temperature. The study also found that the thermodynamic stability and intrinsic formation kinetics of gas hydrates significantly impacted HBD efficiency.
Article
Green & Sustainable Science & Technology
Jungjoon Park, Joon Ho Park, Dongyoung Lee, Yongwon Seo, Yong Tae Kang
Summary: Hydrate-based CO2 capture technology has vast potential and cost effectiveness. However, the direct capture and utilization of hydrate slurries are challenging. Thermodynamic promoters have been introduced to alleviate the formation conditions. By evaluating key parameters, optimal conditions for hydrate slurry-based cold thermal transportation are determined. It is proposed to replace conventional systems with a CO2 hydrate slurry cooling system, demonstrating a significant reduction in energy consumption.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Engineering, Environmental
Abdolreza Farhadian, Woojin Go, Soyeong Yun, Alireza Rahimi, Mohammad Reza Nabid, Danial Iravani, Yongwon Seo
Summary: In this study, the performance of newly synthesized waterborne polyurethanes (WPUs) as dual-function gas hydrate and corrosion inhibitors was evaluated through experimental and computational approaches. The results showed that WPUs effectively inhibited hydrate formation and protected against corrosive gases.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Environmental
Hyuk-Jun Noh, Dongyoung Lee, Woojin Go, Gyucheol Choi, Yoon-Kwang Im, Javeed Mahmood, Yongwon Seo, Jong-Beom Baek
Summary: Fused aromatic networks (FANs) have attracted attention due to their electronic properties and stability. 3D organic networks and 2D layered structures were found to be effective gas hydrate inhibitors with outstanding stability under high-pressure/low-temperature conditions.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Thermodynamics
Woojin Go, Soyeong Yun, Dongyoung Lee, Yongwon Seo
Summary: This study evaluated easily decomposable monomeric substances as kinetic hydrate inhibitors for CO2 hydrate. Experimental and computational results showed that glycine exhibited the best inhibition effect among single inhibitors, and combinations of urea with acetamide and acetamide with glycine had synergistic inhibition effects on CO2 hydrate. Molecular dynamics simulations provided insights into the nucleation and formation behaviors of CO2 hydrate in the presence of inhibitors. The findings contribute to the development of new biodegradable CO2 hydrate inhibitors and enhance the safety of CO2 transportation and storage.
Article
Chemistry, Physical
Junghoon Mok, Junkyu Lim, Wonjung Choi, Soyeong Yun, Joonseop Lee, Gyeol Ko, Yongwon Seo
Summary: A new sI-sII dual hydrate former was investigated for its potential significance in gas separation, showing that external guests like CH4 and N-2 can promote the formation of sII hydrates with CHClF2. The study revealed the thermodynamic and structural features of CHClF2 hydrates, providing insights for understanding and designing the hydrate-based CHClF2 separation process.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
