Article
Chemistry, Physical
Wenhui Li, Hongbo Zeng, Tian Tang
Summary: This study investigates the adsorption behavior of model asphaltene molecules at the water-toluene interface using molecular dynamics simulations. It reveals that the electric field strength affects the adsorption behavior, and the addition of salt ions can stabilize the interface.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Mohd Sofi Numin, Almila Hassan, Khairulazhar Jumbri, Anita Ramli, Noorazlenawati Borhan
Summary: Chemical injection in chemical enhanced oil recovery (CEOR) can improve oil recovery by modifying the injected fluid characteristics to enhance interaction with oil in the reservoir. This study investigates the interfacial tension (IFT) reduction mechanism of an alkali-surfactant-polymer (ASP) solution with crude oil through experimental and molecular dynamics simulation approaches.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Energy & Fuels
Hong-Jia He, Hongyan Xiao, Xu-Long Cao, Fu-Qing Yuan, Xiang-Dong Jiang, Lei Zhang, Lu Zhang, Sui Zhao
Summary: This study investigates the molecular behaviors and properties of extended surfactant at the water/oil interface using molecular dynamics simulation. It proposes a helical shape mechanism for the behavior of long chains at the interface. Experimental results confirm the important role of long chains in adjusting the size of hydrophobic groups and reducing interfacial tension.
Article
Chemistry, Physical
Gerard Alonso, Pablo Gamallo, Cristina Rincon, Ramon Sayos
Summary: This study used atomistic molecular dynamics simulations to investigate the behavior of various oil/water mixtures, demonstrating a correlation between interfacial tension and interfacial accumulation which can be utilized for predicting interfacial properties of oil mixtures. The results also showed that the interfacial properties of mixtures behave similarly to the most polar pure oil/water interface, with other compounds remaining in the oil bulk as spectators.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Hui Jiang, Xiaoyan Liu, Chonghao Liang, Ying Xu, Yongying Jia
Summary: In this study, the effects of polyaromatic cores size, length and the number of aliphatic side chains, and heteroatoms on the structural properties of asphaltenes in the oil-water system were investigated. The results showed that asphaltene molecules with larger aromatic cores were more effective in reducing the interfacial tension. The relationship between the interfacial activity of asphaltenes and the length of aliphatic side chains was non-monotonic as the concentration increased.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Energy & Fuels
Jun Woo Park, Ki Bong Lee
Summary: This study evaluated the application of molecular dynamics (MD) simulations to solvent deasphalting (SDA) by comparing the extent of asphaltene aggregation with experimental results under near-critical operating conditions. The results showed that MD simulations could accurately predict asphaltene aggregation and separated oil phases, demonstrating promising practical applications in developing SDA processes.
Article
Chemistry, Applied
Raquel Nunes Fernandes, Andrea Alves Simiqueli, Marcia Cristina Teixeira Ribeiro Vidigal, Valeria Paula Rodrigues Minim, Luis Antonio Minim
Summary: This study investigated the interfacial properties of oil-in-water emulsions containing sugar esters and polysaccharides. The synthesis of sucrose fatty acid esters using immobilized Candida antarctica lipase B, as well as the determination of equilibrium surface tension and interfacial viscoelasticity, were discussed. The presence of polysaccharides was found to increase interfacial tension and promote flocculation of droplets, while all emulsions exhibited excellent stability over 28 days.
Article
Chemistry, Physical
Hong-Jia He, Hongyan Xiao, Zhao-Hui Zhou, Qun Zhang, Ming Gao, Xing-Feng Chen, Lei Zhang, Lu Zhang
Summary: In this study, the interfacial structure and dynamic property of six alkyl polyoxypropylene polyoxyethylene ether carboxylates at the water/oil interface were investigated using experiments and simulations. It was found that C12PO15EO5C reduced the interfacial tension to the order of 10-3 mN/m. The simulations showed that long PO chains curled in a helical shape and formed a compact arrangement, while short PO chains could not. Additionally, long EO chains partially laid flat on the interface and partially extended into the aqueous phase, bringing the hydrophilic oxygen atoms close to water molecules.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Energy & Fuels
Sharath Chandra Mahavadi, Mohammed Al Hamad, Shouxiang Mark Ma, Wael Abdallah
Summary: Interfacial tension (IFT) between crude oil and water is a critical property that affects multiphase flow in porous media. Measuring IFT in the laboratory is challenging, and tools for downhole measurement are currently unavailable. Existing reservoir simulators rely on empirical models that do not accurately account for crude oil chemistry. This study developed a potential model for downhole IFT measurement using crude oil samples from different fields. The model can improve saturation height function modeling, aid in field development planning and production strategies, and serve as a monitoring tool to prevent technical issues.
Article
Energy & Fuels
Masashige Shiga, Tetsuya Morishita, Masao Sorai
Summary: In recent years, the injection of CO2 into geological formations at high temperatures, including super-hot geothermal reservoirs, has gained attention. However, there is a lack of research on the interfacial tension (IFT) of CO2-water systems at temperatures higher than 478 K. This study conducted molecular dynamics simulations to estimate the CO2-water IFT at various temperatures and pressures. The results show a significant reduction in IFT at high temperature and pressure conditions, indicating a reduced effect of capillary pressure on the flow of CO2 and water in super-hot geothermal reservoirs. The study also provides insights into the mechanism behind the temperature dependence of IFT.
Article
Materials Science, Ceramics
Youngoh Kim, Joonmyung Choi
Summary: This study investigates the chemo-mechanical behavior and delamination mechanism of the AlOx/SiOx interface using all-atom reactive molecular dynamics simulations. The results show that the formation of nanopores and ionic bonds depends on the oxide structure, and the adhesion strength increases as the oxidation of the aluminum surface proceeds.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Ruiyu Wang, Yunqian Zou, Richard C. Remsing, Naomi O. Ross, Michael L. Klein, Vincenzo Carnevale, Eric Borguet
Summary: Understanding the microscopic driving force of water wetting is challenging and important for material design. This study investigates the relations between structure, dynamics and hydrogen bonds of interfacial water on alumina surfaces using molecular dynamics simulations and experiments. The findings reveal superhydrophilicity of both surfaces, with the (0001) surface being more hydrophilic. The molecular dynamics simulations eliminate surface contamination and provide insights into the microscopic origin of the macroscopic superhydrophilicity: strong water-to-aluminol hydrogen bonds.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Keitaro Watanabe, Hiroki Kusudo, Carlos Bistafa, Takeshi Omori, Yasutaka Yamaguchi
Summary: The study successfully calculated the solid-liquid and solid-vapor interfacial tensions using equilibrium molecular dynamics systems, finding that Young's equation holds even for menisci around solids with nanoscale curvature. It was also observed that curvature had a surprisingly small effect on the contact angle but a significant effect on the local forces near the solid cylinder. Additionally, the curvature dependence of the interfacial free energies was found to be different from that of the corresponding interfacial potential energies.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Energy & Fuels
Kei Fujita, Yunfeng Liang, Jo Mizuhara, Yoshihiro Masuda, Kazuya Kobayashi, Katsumo Takabayashi, Hiroki Iwama, Hideharu Yonebayashi
Summary: We investigated the adsorption behaviors of asphaltene at the oil-water interface using molecular dynamics simulations and found that the oil solvent affects both the adsorption Gibbs free energy and the adsorption structure. The adsorption Gibbs free energy of nitrogen-containing asphaltene increases linearly with the heptane volume fraction, while asphaltene without heteroatoms prefers to be solvated in the oil phase. The study highlights the influence of oil solvent on the surface activity of asphaltenes.
Article
Chemistry, Physical
Jia Ren, Hongyan Xiao, Xulong Cao, Fuqing Yuan, Binlin Pan, Baodong Ma, Lei Zhang, Lu Zhang
Summary: The mixed system of betaine and extended surfactants was studied to understand its effects on interfacial properties and interfacial tension (IFT) reduction. Molecular dynamics simulations and IFT measurements were conducted to analyze the effects of betaine structure and length of oxypropylene (PO) chain of extended surfactant. The results showed that the interfacial behavior of short PO chain was controlled by betaine structure, while that of long PO chain was independent of betaine structure. The xylyl substituted alkyl sulfobetaine (XSB) mixed with short PO chain extended surfactant system exhibited significant synergistic effect in reducing IFT, while it had a negative effect with long PO chain extended surfactant.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Energy & Fuels
Amir Hossein Saeedi Dehaghani, Reza Soleimani, Amir H. Mohammadi
Summary: This study accurately predicts the thermophysical properties of compressed air using a machine learning method. The results show that the algorithm used has good estimation ability over a wide range of temperature, pressure, and relative humidity, and is more accurate compared to other methods.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Energy & Fuels
Ehsan Larki, Amir Hossein Saeedi Dehaghani, Abbas Ayatizadeh Tanha
Summary: This article introduces the study of rock behavior under stress conditions and its application in an oilfield in Iran. Seismic geophysics is used to examine geomechanical properties and clustering methods are employed to determine geomechanical units. This information helps in investigating wellbore stability and identifying possible areas for hydraulic fracturing.
GEOMECHANICS AND GEOPHYSICS FOR GEO-ENERGY AND GEO-RESOURCES
(2022)
Article
Environmental Sciences
Vahid Pirouzfar, Shirin Nazari Moghaddam, Seyed Amir Hossein Seyed Mousavi, Amir Hossein Saeedi Dehaghani, Hoda Mollabagher, Chia-Hung Su
Summary: This study investigated the adsorption of benzoic acid and phenols in water by MOF-Cu adsorbent. The concentration of contaminants in the solution was analyzed using high-performance liquid chromatography (HPLC). Three isotherm models, Freundlich, Langmuir, and Temkin, were used to study the adsorption of benzoic acid and phenols. The results showed that MOF-Cu had high adsorption capacity for both benzoic acid and phenols, with an equilibrium adsorption capacity of 636.73 mg/g and 524.42 mg/g, respectively.
JOURNAL OF CONTAMINANT HYDROLOGY
(2022)
Article
Engineering, Environmental
Seyed Amir Hossein Seyed Mousavi, Seyed Mojtaba Sadrameli, Amir Hossein Saeedi Dehaghani
Summary: This study demonstrates the conversion of non-recyclable municipal polymer wastes into liquid fuel using catalytic pyrolysis. By utilizing different catalysts and adjusting crystallization time, significant improvements were achieved in terms of efficiency and quality of the liquid fuel produced.
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
(2022)
Article
Energy & Fuels
Mohammad Mesbah, Samaneh Habibnia, Shahin Ahmadi, Amir Hossein Saeedi Dehaghani, Sareh Bayat
Summary: This study aimed to develop a user-friendly universal correlation for predicting the hydrate formation temperature of various natural gas mixtures. By selecting suitable hydrate structures and establishing a statistical model, the results showed that the proposed model exhibited strong predictive capability and absolute superiority in the case of sour gases.
Article
Chemistry, Physical
Alireza Tajikmansori, Amir Hossein Saeedi Dehaghani, Saeid Sadeghnejad, Manouchehr Haghighi
Summary: This study examines the effect of physicochemical properties of asphaltenes and resins and the concentration and type of dissolved ions on interfacial interactions. It was found that resin molecules quickly occupy the interface due to their smaller size. The activity of negative polar sites on the asphaltene and resin structure was higher than positive sites, highlighting the importance of cations in interfacial mechanisms. Different ions in solution had varying effects on the interfacial tension of resin and asphaltene fractions.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Multidisciplinary Sciences
Reza Soleimani, Amir Hossein Saeedi Dehaghani
Summary: In this study, molecular dynamics (MD) and Grand Canonical Monte Carlo (GCMC) simulation techniques were used to investigate the structural and transport properties of gas separation membranes made of mixed matrix materials (MMMs). The transport properties of CO2, N-2, and CH4 through different Psf/PDMS composite membranes loaded with varying amounts of ZnO nanoparticles were examined. The addition of PDMS to the Psf matrix significantly improved the separation performance of the simulated membranes.
SCIENTIFIC REPORTS
(2023)
Article
Multidisciplinary Sciences
Seyed Soheil Noorizadeh Bajgirani, Amir Hossein Saeedi Dehaghani
Summary: In recent years, the use of smart water and surfactants to enhance oil recovery in carbonate reservoirs has gained significant attention. This study investigated the impact of various salts in smart water and two surfactants (CTAB and SDS) on wettability alteration and interfacial tension (IFT) in carbonate rock. Micromodel and core flooding tests were conducted to evaluate the oil recovery under different injection schemes. The results showed that CTAB or SDS in seawater (SW) had a stronger contact angle reduction effect compared to smart water. Increasing the concentration of SO42- and removing Na+ from SW resulted in more water-wet states. Divalent cations (Mg2+ and Ca2+) showed better performance in improving oil recovery. The combination of SW and surfactants had a more positive effect on boosting oil recovery compared to smart water flooding. The first-order injection scheme was more effective than the second-order injection scheme. SW + CTAB and SW + SDS in tertiary injection increased the oil recovery to about 59% and 57%, respectively, with CTAB being more effective than SDS.
SCIENTIFIC REPORTS
(2023)
Article
Energy & Fuels
Ahmad Buhamad, Amir Hossein Saeedi Dehaghani
Summary: A major issue in oil fields is the production of undesirable water, and water coning is one of the important causes. The downhole water loop (DWL) technique is effective in controlling water coning, but there is a potential issue of oil droplets escaping and causing blockage. The downhole oil-water separator (DOWS) approach, based on density difference, can effectively separate oil droplets from the water stream. Numerical analysis showed that inlet velocities and flow rates have a significant impact on the separator's performance, and a novel design can improve separation efficiency. The research findings and numerical models can be used to enhance system-level design and increase the efficacy of such separators.
JOURNAL OF PETROLEUM EXPLORATION AND PRODUCTION TECHNOLOGY
(2023)
Article
Energy & Fuels
Amir Hossein Saeedi Dehaghani, Seyed Masoud Ghalamizade Elyaderani
Summary: In this study, sugarcane molasses (Mls) was used for the first time as a polymer in CGA-based fluid to investigate its ability to improve the performance of aphronized fluid as a drilling fluid. The results showed that increasing the concentration of Mls to 12% in CGA-based fluid enhanced the stability of the aphronized fluid, reduced air influx, and resulted in lower fluid loss. The presence of Mls also led to a decrease in bubble size and a more uniform particle-size distribution.
Article
Engineering, Petroleum
Seyed Masoud Ghalamizade Elyaderani, Amir Hossein Saeedi Dehaghani, Javad Razavinezhad
Summary: Recent studies have shown that adjusting the concentration of SO42- can greatly enhance low-salinity waterflooding in carbonate reservoirs. This study investigated the effects of adding Cr2O72- and C6H5COO- to low-salinity water on enhanced oil recovery, compared with SO42-. The results support the use of Cr2O72- in low-salinity waterflooding, as it helps improve the parameters that are effective in enhanced oil recovery.
Article
Energy & Fuels
Bardiya Yazdani, Amir Hossein Saeedi Dehaghani, Saeed Karami
Summary: This research investigates the fundamentals of asphaltene cracking and desorption during microwave stimulation of an oil well. It analyzes the chemistry of asphaltene and the type of rock mineral using various analytical methods. The results show that microwave radiation has different effects on the surfaces of different mineral rocks.
GEOENERGY SCIENCE AND ENGINEERING
(2023)
Article
Energy & Fuels
Sepideh Babamahmoudi, Amir Hossein Saeedi Dehaghani, Amir Hosseini Moghadam
Summary: Digital rock physics is recognized as a satisfactory solution for studying fluid dynamics in porous structures, and the lattice Boltzmann method performs well in this field. However, choosing the suitable boundary condition is challenging. This study aims to investigate the performance of different boundary conditions in predicting permeability of synthetic and natural structures. The results show good agreement between different boundary conditions and analytical data, recommending the use of periodic and constant pressure boundary conditions for their lower rate of change.
GEOENERGY SCIENCE AND ENGINEERING
(2023)
Article
Energy & Fuels
Fatemeh Khalili, Amir Hossein Saeedi Dehaghani, Hossein Moradi
Summary: This study investigated the primary production mechanism by conducting experiments with different surfactants. The results showed that the cationic surfactant CTAB formed complexes with the rock surface, while the anionic surfactant SDS had a weaker effect on changing the wettability of carbonate rocks.
PETROLEUM SCIENCE AND TECHNOLOGY
(2023)
Article
Multidisciplinary Sciences
Amir Hossein Saeedi Dehaghani, Reza Gharibshahi, Mohammad Mohammadi
Summary: This study investigated the effect of silane-based silica (SiO2) Janus nanoparticles (JNPs) on stabilizing the foam generated by different types of gases. The results showed that the synthesized SiO2 JNPs exhibited similar ability to reduce surface tension as bare SiO2 nanoparticles. However, the synthesis of SiO2 JNPs significantly enhanced their foamability and foam stability compared to bare SiO2 nanoparticles. The type of gas atmosphere played a crucial role in the efficiency of the synthesized JNPs, with CH4 medium showing superior foamability. HMDS-SiO2 JNPs exhibited better foamability and foam stability compared to APTS-SiO2 JNPs, especially in oil reservoirs.
SCIENTIFIC REPORTS
(2023)
