Article
Engineering, Environmental
Runxi Wang, Sheng Bi, Zhaoli Guo, Guang Feng
Summary: In this study, molecular dynamics simulations were used to investigate the kinetics of alkane replacement using CO2 in micropores. It was found that the microstructure and diffusivity of n-decane in micropores varied with pore size. A diffusion model was proposed to analyze the replacement mechanisms under different pore sizes, highlighting the importance of micropores in CO2 enhanced oil recovery.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Environmental
Runxi Wang, Sheng Bi, Zhaoli Guo, Guang Feng
Summary: The study revealed that the microstructures of n-decane in micropores undergo significant changes with pore size, leading to oscillations in density and diffusivity. By proposing a diffusion model and analyzing different replacement mechanisms under varying pore sizes, the importance of micropores in CO2 enhanced oil recovery was demonstrated.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Energy & Fuels
Ali Khalilnezhad, Hosein Rezvani, Alireza Talebi, Parastoo Ganji, Tina Puntervold, Masoud Riazi
Summary: The purpose of this research is to investigate the use of aluminananoparticles in low-salinity brine for enhanced oil recovery in carbonate oil reservoirs. Analyses including oil/water interfacial tension, zeta potential, and rock wettability were performed to select the optimized dispersions for spontaneous imbibition tests. The results showed that the addition of alumina nanoparticles in low-salinity brine can significantly reduce the oil/water interfacial tension, improve the wettability of the rock, and enhance oil production.
Article
Energy & Fuels
Chelsea W. Neil, Rex P. Hjelm, Marilyn E. Hawley, Erik B. Watkins, Cody Cockreham, Di Wu, Yimin Mao, Michael Cheshire, Jon Burger, Timothy B. Fischer, M. Rebecca Stokes, Hongwu Xu
Summary: This study utilized SANS and USANS techniques to examine oil extraction from nano- to micron-sized pores in shale matrices. The results showed that decane was more easily removed from carbonate-rich shale, providing key insights for assessing the feasibility of EOR injectants.
INTERNATIONAL JOURNAL OF COAL GEOLOGY
(2022)
Article
Energy & Fuels
Changlong Chen, Shuoshi Wang, Jeffrey H. Harwell, Bor-Jier Shiau
Summary: Alkylpropoxy sulfates, also known as extended surfactants, exhibit oil-induced viscoelastic behavior that can enhance oil/water interfacial tension and oil displacement within porous media. These formulations show promise for achieving higher oil recovery and improved efficiency in tertiary oil recovery applications.
Article
Chemistry, Physical
Lu Wang, Yifan Zhang, Rui Zou, Run Zou, Liang Huang, Yisheng Liu, Hao Lei
Summary: The molecular dynamics method was used to simulate the process of dimethyl ether (DME) assisted CO2 injection in nanopore to recover shale oil. The EOR effect of DME-assisted CO2 injection is the best compared to other cosolvents. The microscopic EOR mechanism includes improving CO2 solubility and competitive adsorption capacity, reducing oil viscosity and interfacial tension. The EOR effect of CO2-DME mixture is affected by temperature, pressure, DME content, and shale oil composition.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Energy & Fuels
Lu Kefeng, Su Chang, Cheng Chaoyi
Summary: The new improved method considers the influence of condensate content in released solution gas, and has good applicability to typical black oil and volatile oil. The strong shrinkage of volatile oil makes more liquid oil convert to gaseous oil, leading to very high oil recovery in volatile oil reservoirs.
PETROLEUM EXPLORATION AND DEVELOPMENT
(2021)
Article
Chemistry, Physical
Tongyu Zhu, Wanli Kang, Hongbin Yang, Zhe Li, Bobo Zhou, Yingqi He, Jiaqi Wang, Saule Aidarova, Bauyrzhan Sarsenbekuly
Summary: This article primarily introduces the application of microemulsion in the petroleum industry, including its concept, preparation methods, and use in improving oil recovery. In addition, the challenges and prospects of microemulsion in this field are analyzed.
ADVANCES IN COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Zhe Li, Wanli Kang, Hongbin Yang, Bobo Zhou, Haizhuang Jiang, Dexin Liu, Han Jia, Jiaqi Wang
Summary: This article reviews the application of supramolecular interactions in improved oil recovery (IOR) processes, focusing on water flooding and hydraulic fracturing. The introduction of supramolecular interactions can simplify synthetic procedures, improve efficiency, and reduce costs, thereby promoting the development of the petroleum industry.
ADVANCES IN COLLOID AND INTERFACE SCIENCE
(2022)
Article
Thermodynamics
Hai Sun, Tianhao Li, Zheng Li, Dongyan Fan, Lei Zhang, Yongfei Yang, Kai Zhang, Junjie Zhong, Jun Yao
Summary: The previous neglect of shale oil characteristics and nanpore properties has led to an incomplete understanding of shale oil flow mechanisms. This study uses molecular dynamics simulations to investigate the flow of shale oil in different nanopores and identifies the critical pressure gradient that changes the flow regime.
Article
Energy & Fuels
Fabio Bordeaux Rego, Esmail Eltahan, Kamy Sepehrnoori
Summary: This study investigates the potential of increasing oil recovery in tight and shale formations by modifying fracturing fluid compositions. It is found that reducing salinity can decrease oil adhesion on rock surfaces, leading to improved oil displacement.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2022)
Article
Energy & Fuels
Xuezhen Wang, Kishore Mohanty
Summary: This study focuses on developing a strong foam using nanoparticles and surfactants to improve oil recovery in fractured, oil-wet reservoirs. The ECNP/SF foam showed better foamability and stability than SF foam and AOS foam in the presence of oil, with a significantly larger mobility reduction factor. Foam injection into fractured oil-wet cores resulted in significantly higher oil recovery compared to gas injection and conventional AOS foam injection.
Article
Energy & Fuels
Zheng Li, Xiaoguang Wang, Jianlong Kou, Hai Sun, Yonghui Li, Liang Zheng, Jun Yao
Summary: Understanding the flow mechanisms of shale oil in nanopores is crucial for optimizing development strategies and enhancing recovery in shale oil reservoirs. This study used molecular dynamics simulations to investigate the flow of 26-component oil in authentic shale kerogen and quartz nanopores. The study revealed the nonlinear increase in flux due to flow regime transition with pressure gradient and identified the widening of quartz nanopores as the trigger for the transition. The study emphasized the importance of considering the multicomponent properties of shale oil and the roughness and composition of shale nanopores.
Article
Green & Sustainable Science & Technology
R. Farajzadeh, G. Glasbergen, V. Karpan, R. Mjeni, D. M. Boersma, A. A. Eftekhari, A. Casquera Garcia, J. Bruining
Summary: This paper describes how improved oil recovery techniques can reduce the CO2 intensity of oil production by efficient use of injectants. The study shows that the CO2 emissions associated with the injection of chemicals can be significantly reduced by reducing the water cut and improving the utilization factor. Implementing enhanced oil recovery methods earlier can also extend the lifetime of mature fields. CO2 enhanced oil recovery using captured CO2 from gas power plants can greatly reduce overall CO2 emissions of oil.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Mechanics
Hongwei Zhang, Do Yoon Moh, Shihao Wang, Rui Qiao
Summary: This study investigates the diffusio-osmosis of oil-CO2 mixture in silica and calcite nanopores using molecular dynamics simulations. The results show that, although CO2 enrichment is higher near calcite walls, the diffusio-osmosis in calcite pores is only marginally stronger. This is attributed to the different molecular structures and hydrodynamic properties of the interfacial fluids in the two pores caused by CO2 adsorption on their walls.
Article
Chemistry, Physical
James Moraes de Almeida, Ngoc Linh Nguyen, Nicola Colonna, Wei Chen, Caetano Rodrigues Miranda, Alfredo Pasquarello, Nicola Marzari
Summary: The study reveals that different MD methods cause variations in the spectral properties of water, primarily influenced by the O-H bond length, with other geometrical properties having a minor impact. Nuclear quantum effects lead to a broader distribution of O-H bond lengths, resulting in a closer agreement between experimental photoemission spectra and theoretical results.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Polymer Science
Conny Cerai Ferreira, Thais Barros Gomes Da Silva, Agatha Densy dos Santos Francisco, Lucas Bandeira, Renato D. Cunha, Mauricio Domingues Coutinho-Neto, Paula Homem-de-Mello, James Moraes De Almeida, Ednilsom Orestes, Regina Sandra Veiga Nascimento
Summary: The study evaluated the efficiency of HPG11 and HPG12 as CTAB carriers to prevent surfactant losses during EOR processes. Complexes were formed between surfactants and polymers, with one complex showing the ability to reduce IFT to values under 1.0 mN/m, suggesting synergy between the components.
JOURNAL OF APPLIED POLYMER SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Daniela A. Damasceno, Caetano R. Miranda
Summary: Carbon nanotubes are widely used in developing new technologies, with their mechanical properties influenced by chirality and defects. Tensile strength of SWCNTs is significantly dependent on defect configurations, and certain combinations of defects can control fracture patterns, contributing to the design of innovative nanostructures with tailored properties.
PHILOSOPHICAL MAGAZINE
(2022)
Article
Chemistry, Physical
Raphael da Silva Alvim, Caetano Rodrigues Miranda
Summary: In this study, first-principles calculations were used to determine the adsorption energy of propanoic and octanoic acids on calcite and dolomite surfaces under low salinity water conditions. The results showed that the adsorption selectivity of acidic oil components was lower on magnesium sites, while calcium sites retained the acid molecules more effectively. The influence of the carbonate surfaces was enhanced in the presence of an aqueous environment. Additionally, the aqueous environment may predominantly affect the unoccupied electronic levels of dolomite carbonate sites, resulting in a stronger interaction with the acid molecules. The size of the acid chain had a less pronounced effect. The desorption of the acid molecules could occur from the carbonate sites, especially in dolomite, due to increased surface hydrophilicity and favorable ionic exchange and water adsorption. Overall, these simulation models provide important insights into the interaction properties of complex water-oil-carbonate interfaces under low salinity water conditions for enhanced oil recovery.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Jessica Santos Rego, Caetano Rodrigues Miranda, Maurice de Koning
Summary: Using density-functional-theory calculations, the effects of Ca2+ -> Mg2+ substitutions on the mineral structure of tobermorite were analyzed. It was found that Mg substitution leads to a decrease in lattice parameters, an increase in unit cell distortion, enhanced crystal cohesion and reactivity, and overall stiffening of the elastic moduli. However, Mg doping may also result in increased elastic anisotropy.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Energy & Fuels
Gabriel F. G. Toledo, James M. Almeida, Adrianne M. M. Brito, Carin C. S. Batista, Luana S. Andrade, Daniele R. de Arau, Daniele R. de Araujo, Marcelo Y. Icimoto, S. Brochsztain, Iseli L. Nantes
Summary: This study aimed to investigate an efficient and innovative method for asphaltene solubilization with surfactants to produce supramolecular aggregates with affinity by magnetic nanoparticles for magnetic separation and degradation. The incorporation of asphaltene in surfactant micelles provided the binding affinity for nanoparticulate magnetite and promoted the degradation of asphaltenes.
Article
Electrochemistry
Paulo H. R. Amaral, Alvaro D. Torrez-Baptista, Dawany Dionisio, Thiago Lopes, Julio R. Meneghini, Caetano R. Miranda
Summary: This article introduces the application of machine learning methods in adsorption energy prediction and demonstrates the robustness of the models and their ability to accelerate material screening. With the models' generality, ion predictions can be made on metallic surfaces, and important chemical species can be predicted in the CO2 electroreduction process.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Vanessa S. Antonin, Lanna E. B. Lucchetti, Felipe M. Souza, Victor S. Pinheiro, Joao C. Moura, Aline B. Trench, James M. de Almeida, Pedro A. S. Autreto, Marcos R. V. Lanza, Mauro C. Santos
Summary: The catalytic activity of NaNbO3 microcubes decorated with CeO2 nanorods on carbon for H2O2 electrogeneration was investigated. The electrochemical characterization results showed that NaNbO3@CeO2/C catalysts had a higher H2O2 electrogeneration rate compared to pure Vulcan XC72. The enhancement of oxygen-containing functional groups and the role of CeO2 in facilitating electron transfer were also demonstrated.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Nima Nazemzadeh, Caetano R. Miranda, Yunfeng Liang, Martin P. Andersson
Summary: This study develops a first-principles approach to determine the surface charge properties of amorphous silica nanoparticles and provides a predictive model to estimate the surface charge properties of nanoparticles with different diameters.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
James Moraes de Almeida, Conny Cerai Ferreira, Lucas Bandeira, Renato D. Cunha, Mauricio Domingues Coutinho-Neto, Paula Homem-De-Mello, Ednilsom Orestes, Regina Sandra Veiga Nascimento
Summary: This study found that the combination of hyperbranched polyglycerol (HPG) and cetyltrimethylammonium bromide (CTAB) can significantly reduce the interfacial tension of oil/water interfaces. The mechanism of tension reduction involves the weakening of specific interactions between CTAB and HPG, enlargement of interfacial area due to aggregates, and spreading of individual molecules' charge profiles.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Lanna E. B. Lucchetti, Pedro A. S. Autreto, James M. M. de Almeida, Mauro C. C. Santos, Samira Siahrostami
Summary: Improved catalysts are crucial for environmentally friendly and long-term oxygen electrochemical reactions. Computational catalysis can provide atomic level information for optimizing the next generation of electrocatalysts. This study investigates the role of different ceoria facets in enhancing catalytic activity for various oxygen electrochemical reactions, providing valuable insights for developing better catalysts.
REACTION CHEMISTRY & ENGINEERING
(2023)
Article
Mathematics, Interdisciplinary Applications
Renato D. Cunha, Livia J. Ferreira, Ednilsom Orestes, Mauricio D. Coutinho-Neto, James M. de Almeida, Rogerio M. Carvalho, Cleiton D. Maciel, Carles Curutchet, Paula Homem-de-Mello
Summary: In this study, the behavior of naphthenic acids (NAs) in different saline conditions was investigated using density functional theory and classical molecular dynamics simulations. It was found that longer chain acids are more hydrophobic and result in higher order aggregates. Additionally, larger aggregates were shown to be more stable at higher salinities, which may contribute to low-salinity-enhanced oil recovery. The simulations also revealed that stabilizing the aggregates involves an interaction between Na+ cations and the carboxylic groups of NAs, forming a membrane-like structure in some cases, particularly for longer chain NAs.
Article
Energy & Fuels
Jessica Alves Nogueira, Igor Franca Pereira, Paulo Henrique Ribeiro Amaral, Caetano Rodrigues Miranda, Julio Romano Meneghini, Thiago Lopes
Summary: This article provides a concise overview of CO2 electroreduction, highlighting the advantages of working in the gas phase and the influence of the chemical environment on selectivity and activity. Additionally, it presents a carbon-emission analysis comparing the implementation of an electrochemical system in Brazil and the United States, emphasizing the complexity of the relationship between the carbon footprint and the electricity source.
PROGRESS IN ENERGY
(2022)
Article
Chemistry, Physical
Lanna E. B. Lucchetti, James M. de Almeida, Pedro A. S. Autreto, Mauro C. Santos
Summary: The study found that the (100) surface of ceria is the most favorable direction for oxygen reduction, with the (331) crystallographic plane also showing potential for good catalytic activity. This could be crucial for designing new nanostructures with higher portions of these planes exposed for increased catalytic activity.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
