Article
Chemistry, Physical
Simin Keshtkari, Abdolmohammad Alamdari, Amir H. Mohammadi
Summary: Accurate modeling of clathrate hydrates phase behaviors is crucial for the petroleum industry. This study investigates the influence of repulsive force between guest-host molecules in hydrate cavities and compares the performances of different potential functions. The results show promising improvement in binary hydrate systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Hideki Tanaka, Takuma Yagasaki, Masakazu Matsumoto
Summary: An elaborated statistical mechanical theory is applied to explore the phase equilibria and dissociation enthalpies of clathrate hydrates, accurately recovering experimental data and showing sensitivity of phase diagram boundaries to the size of guest molecules. The study separately calculates enthalpy contributions from host and guest interactions, enabling evaluation of dissociation enthalpy at stable and metastable thermodynamic states considering phase transitions.
Article
Thermodynamics
Saeed Avaji, Jafar Javanmardi, Amir H. Mohammadi, Nejat Rahmanian, Vladislav De Gald
Summary: A genetic algorithm was used to optimize a new set of Kihara Potential Function Parameters based on a new definition of the objective function considering hydrate structure. The results showed good agreement with experimental data in predicting hydrate dissociation conditions and structure.
FLUID PHASE EQUILIBRIA
(2023)
Article
Engineering, Environmental
Byeonggwan Lee, Kyuchul Shin, Sanehiro Muromachi, Igor L. Moudrakovski, Christopher I. Ratcliffe, John A. Ripmeester
Summary: Antifreezes such as methanol and ammonia can enhance methane storage in binary clathrate hydrates like THF and TBAB. Methanol acts as a catalyst for methane hydrate formation and induces TBAB hydrates to form an orthorhombic structure suitable for methane storage. These findings suggest that methanol could play a crucial role in hydrate-based methane storage systems.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Shengli Liu, Wenxiu Zhang, Huanhua Wu, Jiaheng Wang, Yongqi Yuan, Sikai Wang, Jinxiang Liu
Summary: Clathrate hydrate is a promising candidate for hydrogen storage, and the addition of natural gas can reduce the formation pressure and improve energy density. Through calculations and simulations, we estimated the hydrogen storage capacity of H2-CH4 binary hydrate and studied its thermodynamical and mechanical stability. The binary hydrate can maintain its structure under moderate temperature and pressure, and exhibits a self-preservation effect at -270 K, making it suitable for hydrogen storage and transport. These findings enhance our understanding of mixed hydrate as a viable hydrogen storage technology for achieving a sustainable hydrogen economy.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Vasileios K. Michalis, Ioannis G. Economou, Athanasios K. Stubos, Ioannis N. Tsimpanogiannis
Summary: We report the three-phase equilibrium conditions of the hydrogen-water binary system calculated with molecular dynamics simulations, achieving a significant improvement over earlier attempts through modifications in the hydrogen model and the optimization of water-guest energy interaction parameters.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jinxiang Liu, Huanhua Wu, Sikai Wang, Yalin Zhang, Shengli Liu
Summary: We conducted first-principles calculations to study four new structures of two-dimensional hydrates and their potential applications in gas separation. The results show that these hydrates can be used for gas separation, with their stability in a highly confined environment following the order of N-2 > CO2 > NH3 > CH4. The kinetic diameter of gas molecules plays a crucial role in stabilizing the hydrate structure. The dynamic stability of the hydrates decreases with temperature, but they can still remain stable at 270 K.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Energy & Fuels
Jiwoong Seol
Summary: The addition of propylene oxide (PO) and epoxyisobutane (EIB) significantly improves the thermodynamic stability of methane hydrates and enhances methane storage capacity. The microstructures of the methane hydrates containing both PO and EIB were identified as the sII type, showing stability even at ambient temperature and mild pressure. Both PO and EIB act as powerful promoters with good water miscibility, offering potential for sustainable and energy-efficient methane storage technologies.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Engineering, Environmental
Yongji Wu, Yurong He, Ming Zhai, Tianqi Tang
Summary: Research shows that using wet activated carbon samples and ice induction can effectively improve the synthesis rate and storage capacity of methane hydrates. By combining certain water content, appropriate particle size of activated carbon, and suitable pressure conditions, methane hydrates with high methane storage capacity can be obtained. This innovative technology is of great significance for the development of solidified natural gas technology.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Youngki Lee, Hyeonjin Kim, Wonhyeong Lee, Dong Woo Kang, Jae W. Lee, Yun-Ho Ahn
Summary: This review explores the potential of clathrate hydrates as a technology for CO2 capture and separation, showcasing methods to improve CO2 hydrate formation and separate CO2 from gas mixtures. It also delves into additional applications such as cold energy storage and the advantages of the CH4-CO2 replacement method.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Energy & Fuels
Beatrice Castellani
Summary: A countermeasure to global warming is the removal of high CO2 amounts from the atmosphere and storing it in stable carbon storage sites. CO2 storage as clathrate hydrates in marine environments is an innovative approach that shows potential. This article discusses the positioning of direct hydrate-based CO2 storage among traditional geological options and the development of a reliable, stable, durable, efficient, and environmentally friendly hydrate-based CO2 storage pathway.
Article
Chemistry, Physical
Satoshi Takeya, Sanehiro Muromachi, Akio Yoneyama, Keiichi Hirano, Kazuyuki Hyodo, John A. Ripmeester
Summary: Methane hydrate in the superheated state can be stored for a long time, and by coating it with other hydrates, the need for a defect-free interface between different hydrates can be eliminated. This study found that liquid cyclopentane can keep gas hydrate crystals intact and convert the outer layer of methane hydrate into cyclopentane hydrate.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
S. Blazquez, M. M. Conde, C. Vega, E. Sanz
Summary: CO2 and CH4 hydrates are important both energetically and environmentally. Molecular dynamics simulations reveal that the growth rate of these hydrates is affected by the incorporation of guest molecules, with CO2 hydrate growing faster due to higher solubility. Additionally, higher temperatures require more molecular motion for solid growth. Our calculations show good agreement with experiments of hydrate growth along the guest-solution interface, but further work is needed to reconcile different experimental results.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Crystallography
Paulo H. B. Brant Carvalho, Amber Mace, Inna Martha Nangoi, Alexandre A. Leitao, Chris A. Tulk, Jamie J. Molaison, Ove Andersson, Alexander P. Lyubartsev, Ulrich Haeussermann
Summary: The high pressure structural behavior of H-2 and Ne clathrate hydrates was investigated, and the transitions of H-2 and Ne hydrates under different pressure and temperature conditions were observed.
Article
Engineering, Environmental
Dong Woo Kang, Wonhyeong Lee, Yun-Ho Ahn, Jae W. Lee
Summary: The study investigated the use of confined tetrahydrofuran (THF) solution in a superabsorbent polymer for developing a reusable gas storage system based on hydrates. It was found that the THF-absorbed SAP could effectively initiate the nucleation and growth of hydrates, maintaining formation behavior over multiple cycles. Despite a slight decrease in methane storage capacity over cycles due to volatile THF loss, a tuning phenomenon occurred leading to a constant storage capacity, confirmed through spectroscopic analysis.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Energy & Fuels
Amir Saberi, Abdolmohammad Alamdari, Ali Rasoolzadeh, Amir H. Mohammadi
Summary: This study investigated the impact of three chemicals at different concentrations on gas hydrate formation, and identified the optimal choices. Furthermore, the combination of PVP and MEG in an aqueous solution was found to have a simultaneous synergistic impact on both natural gas hydrate formation induction time and the rate of gas consumption.
Article
Energy & Fuels
Mohamad Roostaei, Jafar Javanmardi, Ali Rasoolzadeh, Amir H. Mohammadi
Summary: The formation of gas hydrates in gas transmission pipelines is a critical issue in the petroleum industry, and inhibitors have been proven to be an effective method to intercept hydrate formation. By experimentally measuring the CIR, SGR, and RFR, it was found that PVCap has a stronger inhibition impact compared to PVP.
Article
Chemistry, Physical
Khayyam Mehrabi, Jafar Javanmardi, Ali Rasoolzadeh, Amir H. Mohammadi
Summary: This study experimentally measured the dissociation conditions of methane hydrates in the presence of diethanolamine (DEA) and diethanolamine + ethylene glycol (EG) aqueous solutions. It was found that DEA thermodynamically inhibits methane hydrate formation, shifting stability temperatures by about 4.2 K. Although DEA is weaker than EG, it can still be used as a gas sweetening agent and hydrate inhibitor.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Reza Haghbakhsh, Mehdi Keshtkar, Alireza Shariati, Sona Raeissi
Summary: In this study, CO2 solubilities in a deep eutectic solvent were measured at various temperatures and pressures, and modeled using mathematical equations. The results indicate that the dissolution process of CO2 is nonspontaneous, exothermic, and results in a higher degree of order in the liquid phase, with stronger CO2 - DES interactions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Ali Rasoolzadeh, Ali Bakhtyari, Mohammad Reza Sedghamiz, Jafar Javanmardi, Khashayar Nasrifar, Amir H. Mohammadi
Summary: A rigorous predictive model for calculating water activity in the presence of ionic liquids (ILs) is proposed and applied in the prediction of gas hydrate stability conditions. The model accounts for both short-range interactions and long-range electrostatic interactions and has been validated with data, demonstrating its superiority.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Biochemistry & Molecular Biology
Hamed Peyrovedin, Reza Haghbakhsh, Ana Rita C. Duarte, Alireza Shariati
Summary: Producing energy from solar thermal power plants using organic Rankine cycles coupled with phase change material is a topic of interest for researchers. This study investigated the feasibility of using deep eutectic solvents as phase change materials in these plants, and found that they can generate more power and require less material compared to traditional paraffin PCM.
Article
Chemistry, Applied
Sheida Soltanimehr, Mohammad Reza Rahimpour, Alireza Shariati, Alireza Alipoor
Summary: The paper develops a mathematical model for a new autothermal reformer, which consists of a combustion section and a catalytic section. The model shows good agreement with industrial data and reveals the significant contribution of the initial O2/CH4 and H2O/CH4 ratios on the reformer performance.
TOPICS IN CATALYSIS
(2022)
Article
Chemistry, Inorganic & Nuclear
Zolfa Zokaee, Niyaz Mohammad Mahmoodi, Mohammad Reza Rahimpour, Alireza Shariati
Summary: In this study, a MIL-53(Al)@TiO2 photocatalyst with high photocatalytic performance under visible light was successfully fabricated using a solvothermal method. The composite showed improved photocatalytic activity compared to MIL-53(Al) and TiO2, thanks to the synthesis strategy adopted in the composite synthesis.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Thermodynamics
Reza Haghbakhsh, Mehdi Keshtkar, Alireza Shariati, Sona Raeissi
Summary: In this study, the thermodynamic performance of a novel DES with butane-1,2-diol as the hydrogen bond donor and choline chloride as the hydrogen bond acceptor for carbon dioxide absorption was investigated. The experimental measurements of carbon dioxide solubility in the DES at various temperatures and pressures were conducted. The dissolution process was found to be exothermic, and the CPA EoS model achieved higher accuracy with smaller interaction parameters, indicating the importance of considering association interactions for accurate modeling of carbon dioxide solubilities in DESs.
FLUID PHASE EQUILIBRIA
(2022)
Article
Energy & Fuels
Ali Rasoolzadeh, Ali Bakhtyari, Khayyam Mehrabi, Jafar Javanmardi, Khashayar Nasrifar, Amir H. Mohammadi
Summary: This study presents a new method for calculating water activity in gas hydrate systems using the van der Waals-Platteeuw model. The model incorporates both short-range and long-range interactions and has been tested against a comprehensive database, showing excellent performance. It is capable of accurately predicting gas hydrate dissociation temperatures in complex systems.
Article
Engineering, Chemical
Ali Mohammad Valadan Zoj, Jafar Javanmardi, Ali Rasoolzadeh, Amir H. Mohammadi
Summary: This study investigates the impact of DGA aqueous solution on the dissociation conditions of methane hydrate. Experimental results show that increasing the concentration of DGA can enhance its inhibition effect, which is comparable to other common inhibitors. By thermodynamic modeling, the best combination of models is determined for calculating the dissociation conditions of methane hydrate.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Energy & Fuels
Ali Rasoolzadeh, Ali Bakhtyari, Khayyam Mehrabi, Jafar Javanmardi, Khashayar Nasrifar, Amir H. Mohammadi
Summary: This study presents a thermodynamic framework utilizing a modified van der Waals-Platteeuw model, Peng-Robinson equation of state, and combinations of free-volume Flory Huggins and Pitzer-Debye-Huckel equations to predict gas hydrate equilibrium conditions in the presence of glycols, alka-nolamines, and nitrogenated additives commonly used in gas refinement. The results show that the proposed calculation approach has effective performance through evaluation of a large dataset.
JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING
(2022)
Article
Thermodynamics
Reza Haghbakhsh, Mehdi Keshtkar, Alireza Shariati, Sona Raeissi
Summary: In this study, the solubilities of carbon dioxide in a DES composed of 1 NaBr + 6 ethylene glycol were experimentally measured at different temperatures and pressures. The measured data were used to optimize the fitting parameters of the Cubic Plus Association and the Soave-Redlich-Kwong equations of state. The results showed that both models provided reliable estimations, with the CPA EoS requiring smaller binary interaction parameters compared to the SRK EoS. The study also calculated thermodynamic properties and found that the interactions between carbon dioxide and the DES resulted in the release of energy and reduced disorder.
JOURNAL OF CHEMICAL THERMODYNAMICS
(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
Energy & Fuels
Hamideh Irannezhad, Jafar Javanmardi, Ali Rasoolzadeh, Khayyam Mehrabi, Amir H. Mohammadi
Summary: This study experimentally measured the equilibrium data of semi-clathrate hydrates of methane with TBAB/TBAA solutions and applied the Chen-Guo model to calculate the hydrate phase equilibrium conditions. The results showed that TBAB is a stronger hydrate promoter compared to TBAA.
OIL AND GAS SCIENCE AND TECHNOLOGY-REVUE D IFP ENERGIES NOUVELLES
(2021)
Article
Thermodynamics
Haolei Yang, Xiaoqiang Bian, Lianguo Wang
Summary: A new association model, CPA-MHV1, combining the SRK equation of state with the CPA equation based on Michelsen's improved Huron-Vidal mixing rule, is developed. The model is used to investigate the vapor-liquid equilibrium of binary mixtures involving CH4, CO2, and H2O, as well as ternary mixtures containing NaCl. The results show that considering the solvation between CO2 and H2O yields the best performance, while CH4 with a pseudo-association scheme has the highest comprehensive prediction performance.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Vikas K. Sinha, Atanu K. Metya, Chandan K. Das
Summary: In this study, the solid-liquid coexistence curve for water was developed using coarse-grained mW and machine-learned ML-BOP water models. The ML-BOP model exhibited lower densities, a broader density-temperature hysteresis loop, and higher free energy compared to the mW model. The pressure dependence fusion curve for both models aligned with previous literature. This analysis demonstrates that the free energy method accurately captures the solid-liquid transformation and the thermodynamic melting point of water.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Curtis Hays Whitson
Summary: This article tells the story of an extraordinary individual who made numerous and valued contributions, portrayed through a few images and short stories.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Joe Hajjar, Sabine Enders
Summary: A generalized theoretical framework is introduced for multicomponent reactive nonuniform systems, combining the modified and generalized Cahn-Hilliard equation with a chemical kinetics model. The framework allows for the modelling and investigation of the combined reaction and diffusion in reactive liquid-liquid systems. It is found that for reacting mixtures with much smaller reaction rates than diffusion rates, the mixture will remain in phase equilibrium upon reaction and the interfacial chemical reaction will not affect the overall system dynamics, which are only influenced by the kinetics of the bulk phases.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Keycianne da Cruz Silva, Leticia Daniela de Souza, Vinicius Azevedo Gomes, Leandro Rodrigues de Lemos
Summary: Phase diagrams of four aqueous two-phase systems were determined experimentally, and conclusions were drawn regarding the effect of temperature on system enthalpy change and the influence of macromolecules on phase separation.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Yuanqing Wu, Shuyu Sun
Summary: The sparse-grid guided PINN training method improves the accuracy of the PINN surrogate model by rearranging collocation points and reduces the training time complexity. Experimental results demonstrate its clear advantages in terms of convergence, stability, and accuracy.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Peter Englezos
Summary: This article discusses the research progress and challenges in the field of canonical clathrate or gas hydrate phase equilibria, as well as the application of computational methods and models. It also explores the potential of machine learning techniques in hydrate and thermodynamic calculations.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Ying-Chieh Hung, Shao-Wei Su, Jia-Wei Yan, Gui-Bing Hong
Summary: In this study, VLE data for five binary systems were measured and successfully correlated using models. The predictive models were used to predict the binary VLE phase diagram and explain the mechanism of separation efficiency. The strength of electrostatic interactions and temperature-dependent separation behavior were determined through the analysis of molecular surface charge distribution.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Matevz Turk, Tomaz Urbic
Summary: By molecular dynamics and Monte Carlo simulations, this study determined the regions and hierarchy of anomalies in a purely repulsive core-softened system. It was found that in two dimensional systems, a size of 100 particles is sufficient for obtaining accurate details.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Adnan Jaradat, Rakan Al-Salman, Abdalla Obeidat
Summary: The vapor-liquid equilibrium of six primary alcohols were studied using molecular dynamics simulations and compared with experimental results. The study found that neglecting the Lennard-Jones interaction significantly reduced the critical temperature values and determining the critical temperature using surface tension gave more accurate results. The TraPPE-UA potential field showed good accuracy in predicting the critical temperature.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Michele Valsecchi, Amparo Galindo, George Jackson
Summary: The thermodynamic properties of aqueous mixtures of polyethylene glycol (PEG) are described using the SAFT-gamma Mie group-contribution equation of state. The model successfully predicts the miscibility gaps in a temperature range and shows good agreement with experimental results.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Roman Tomaschitz
Summary: Analytic closed-form expressions for the liquid and vapor saturation densities defining the coexistence curve are obtained. The coexistence curves of nitrogen, ethene, and sulfur hexafluoride are derived using high-precision data, and the critical power-law scaling of the order parameter and coexistence-curve diameter is examined. The Log-Log slopes of various quantities are used to determine the ideal power-law scaling regime and illustrate the slope evolution in the subcritical regime.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nivaar Brijmohan, Kuveneshan Moodley, Caleb Narasigadu
Summary: An artificial neural network-based QSPR model was developed to estimate binary interaction parameters for the temperature-dependant form of the NRTL model. This model serves as a supplement to overcome limitations of group contribution methods in solvent screening and has been proven to be effective in improving the robustness of the screening process.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Marco Campestrini, Paolo Stringari, Salem Hoceini
Summary: In this paper, the solubility of benzene in different phases of methane was predicted using the GERG-2008 equation of state and the Gibbs free energy equation. The obtained results were in good agreement with experimental data and emphasized the significance of accurately representing the density of the fluid phase for predicting the solubility of solids in fluids.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Summary: This paper discusses theoretical considerations on electrolyte thermodynamic models for single and mixed solvent solutions. The authors find that there is no consensus among researchers on many fundamental issues in this field. They point out the need to convert electrolyte terms to the framework of the physical model and emphasize the importance of the Born term for liquid-liquid equilibrium calculations.
FLUID PHASE EQUILIBRIA
(2024)