Article
Materials Science, Multidisciplinary
Zhouhua Wang, Cao Yu, Jianfei Zhao, Ping Guo, Huang Liu
Summary: This study investigates the impact of surface modification on the wetting behavior of silica through molecular dynamics simulation. The results show that the wetting angle of silica can be changed by modifying its surface with different hydroxylation, methylation, and variations in hydrophobic chain length. A quantitative relationship between the degree of modification and wetting angle is established.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Engineering, Chemical
Shaohua Zhu, Keteng Tang, Mei Liu, Chengzhen Sun, Bofeng Bai
Summary: This study reveals the effects of ions on the oil-water wettability of rock surfaces and provides molecular insights into the mechanism of wettability alteration under ion-bridging interactions.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Thermodynamics
Yuanhao Chang, Senbo Xiao, Rui Ma, Zhiliang Zhang, Jianying He
Summary: Janus nanoparticles (NPs) have the potential to enhance oil recovery (EOR), and this study uses atomistic modeling to uncover the displacement dynamics of trapped oil in rough channels by Janus NPs. The results show that Janus NPs with large polar faces can recover more oil from nano-pockets on the surface. The structure of adsorbed NPs on the walls of oil-trapping nano-pockets causes local wettability alteration, which determines the oil recovery. The study identifies the crucial events in oil recovery by Janus NPs and provides detailed information on the controlling factors.
Article
Chemistry, Physical
Julius Tetteh, Shixun Bai, Jan Kubelka, Mohammad Piri
Summary: Surfactant flooding is the leading method for reversing the wettability of oil-wet carbonate reservoirs, crucial for enhancing oil recovery. By combining molecular dynamics simulations with experiments on model systems, the study identified cationic surfactants as the most effective in wettability reversal, while nonionic surfactants and amphoteric surfactants showed weaker effects, and anionic surfactants had no effect at all.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Yongqiang Chen, Quan Xie, Vahid J. Niasar
Summary: Oil-brine-clay minerals interactions are crucial for in-situ reservoir wettability, with kaolinite playing a significant role. Molecular dynamics simulations showed that the aluminol layer on kaolinite surface is wet by decanoic acid, while the siloxane layer is insensitive to both decanoic acid and quinoline. These findings have implications for enhanced oil recovery, CO2 geosequestration, and water remediation.
APPLIED CLAY SCIENCE
(2021)
Article
Chemistry, Physical
Julius Tetteh, Jan Kubelka, Mohammad Piri
Summary: The oil-wet state of carbonate reservoirs presents a challenge for oil recovery. In this study, the aging effects of two different carboxylates on calcite surface were investigated. It was found that the more hydrophobic stearates led to more difficult reversal of oil-wet surface compared to octanoates. The difference in wettability can be explained by the greater hydrophobicity of stearates.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Amirhossein Fadavi Firooz, Abdolnabi Hashemi, Ghasem Zargar, Yousef Tamsilian
Summary: In this study, molecular dynamics simulations were used to investigate the wettability effects of different types of silicon dioxide nanoparticles in the Nano-EOR process at a microscopic scale. The results showed that Type II nanoparticles exhibited a suitable dispersion on the surface and reduced the oil contact angle in less time compared to other types of nanoparticles, demonstrating different modification mechanisms of calcite surface wettability.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Chengzhen Sun, Shaohua Zhu, Shijing Xu, Mei Liu, Jiazhong Wu, Bofeng Bai
Summary: This study provides direct evidence of the ion-bridging effect between polar molecules and substrates affecting wettability alteration of rock surfaces through molecular dynamics simulations. The contact angle of water in a water-oil-silicon dioxide system varies with the ratio of monovalent and divalent ions in the hydrated water film, with an increasing proportion of Ca2+ ions leading to a gradual increase in contact angle due to enhanced ion-bridging effect.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Julius Tetteh, Shixun Bai, Jan Kubelka, Mohammad Piri
Summary: The low oil recovery in carbonate reservoirs is primarily attributed to the oil-wet state of the rocks. The use of cationic surfactants can reverse the carbonate wettability to a more water-wet state, thereby enhancing oil recovery. This study investigated the wettability reversal efficiency of quaternary ammonium cationic surfactants with varying hydrophobic chain length through molecular dynamics simulations and experimental contact angle measurements. The findings revealed that longer surfactants consistently rendered calcite surfaces more water-wet, indicating a strong correlation between surfactant length and wettability reversal.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Ermioni Papadopoulou, Julija Zavadlav, Rudolf Podgornik, Matej Praprotnik, Petros Koumoutsakos
Summary: Water's tunable polarity can be utilized in various emerging technologies such as catalysis and gas storage. Studies have shown that water can become effectively nonpolar under nanoconfinement. By altering the wettability of the confining material, the dielectric constant of water can be modified, demonstrating the feasibility of tunable water polarity with great potential for scientific and technological impact.
Article
Thermodynamics
Pu Bai, Leping Zhou, Xiaonuo Huang, Xiaoze Du
Summary: This study investigates how surface wettability affects boiling heat transfer through a three-dimensional analysis of surface potential energy, revealing that increasing surface wettability can enhance heat transfer efficiency. The research systematically analyzes the effects of surface potential energy on various parameters and demonstrates that improving surface wettability can improve heat transfer coefficient and critical heat flux under high superheat conditions.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Engineering, Chemical
Yaxin Wang, Can Yuan, Ke Zhou, Qilin Gu, Wenheng Jing, Zhaoxiang Zhong, Weihong Xing
Summary: Janus silicon carbide (SiC) membranes with selectively controlled surface wettability were designed and prepared. The hydrophobic and amphiphobic modifiers were used to create different surface properties on each side of the membrane, which affected the emulsification performance. The amphiphobic-hydrophilic Janus membranes achieved high emulsification efficiency and had improved anti-fouling ability.
JOURNAL OF MEMBRANE SCIENCE
(2023)
Article
Biochemical Research Methods
S. Mahmood Fatemi, Seyed Jamilaldin Fatemi
Summary: This study investigates the wetting behaviors and adsorption action of water droplets on different surfaces and morphologies of titanium dioxide using classical molecular dynamics simulation. The results show that the interaction between water molecules and the surface is influenced by the density of water molecules in the interface layer. The hydrogen atoms of water molecules point towards the oxygen and titanium atoms of titanium dioxide. There is no significant difference in the ability to pin water droplets on different surfaces. The (110) surface of titanium dioxide exhibits the lowest contact angle and highest hydrophilicity. The distribution of electrical charge and interaction energy in the (110) surface creates a high energy barrier, inhibiting the movement of water molecules at the water/titanium dioxide interface.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
Article
Energy & Fuels
Shuai Nie, Ruy Sebastian Bonilla, Ziv Hameiri
Summary: Silicon dioxide has been crucial in the development of high-efficiency silicon-based photovoltaic devices, with studies showing improved lifetime as temperature increases. However, passivation of the hydrogenated interface degrades at higher temperatures. A forming gas anneal can improve passivation quality.
SOLAR ENERGY MATERIALS AND SOLAR CELLS
(2021)
Article
Materials Science, Multidisciplinary
Yuhua Huang, Xia Ye, Xiaohong Yang, Mingxin Kuang, Kaijie Xu
Summary: Wettability is a key factor that affects the performance of metal surfaces. This study used molecular dynamics simulation to investigate the wetting behavior of liquid droplets on metal surfaces with different surface energies and morphologies. The results show a negative correlation between the solid-liquid interaction factor and the contact angle, and different surface morphologies have a significant impact on wettability.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
