Article
Chemistry, Physical
Susav Pradhan, Catherine P. Whitby, Martin A. K. Williams, Jack L. Y. Chen, Ebubekir Avci
Summary: The study systematically explored the assembly dynamics of colloidal particles at an air-water interface and found that factors such as surface charge, solution pH, wettability, and surface tension play critical roles in determining the assembly behavior.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Engineering, Environmental
Xinyue Shen, Huiyan Zhu, Pei Wang, Lirong Zheng, Shiwen Hu, Chongxuan Liu
Summary: This study established a model for quantifying Cd species during phase transformation based on batch experiments and mechanistic insights, revealing the effects of Fe(II) concentrations on the formation of secondary Fe minerals and the distribution of Cd and FA. The results contribute to an in-depth understanding of the mobility of Cd in the environment and provide a method for quantifying the dynamic behavior of heavy metals in multi-reactant systems.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Environmental Sciences
Wen Zhong, Zhipeng Yin, Liying Wang, Li Yan, Chuanyong Jing
Summary: Antimony, a re-emerging contaminant, exhibits complexation with natural organic matter that is influenced by global climate change. By studying the interactions between Sb(III) and organic ligands at the molecular level, it was found that organic ligands bind Sb(III) through nucleophilic functional groups, inhibiting its precipitation and oxidation in the environment.
Article
Multidisciplinary Sciences
Mohammad Parvazdavani, Mohammad Reza Khorsand Movaghar
Summary: Geochemical modeling is challenging in low salinity water injection, and the correct distribution model and tuning parameters of electrical charge are crucial. The study used static zeta potential tests to determine the electrical charge distribution model and tuning parameters of carbonate rock samples. The diffuse electrical double layer model was used to predict the zeta potential, and the tuning parameters were adjusted to match the laboratory data. The results showed a prediction error range of 2-20%, within an acceptable range, and the DLM model performed better than conventional models. The calculated zeta potential changes were used to calculate the contact angle changes, and the results had less than 5% error compared to static wettability tests.
SCIENTIFIC REPORTS
(2023)
Article
Energy & Fuels
Lawrence Opoku Boampong, Roozbeh Rafati, Amin Sharifi Haddad
Summary: This study developed a new wettability alteration model to predict the performance of low salinity waterflooding (LSWF) oil recovery processes. The results from simulations with the new model were consistent with experimental data, showing that the improved oil recovery observed in LSWF is not solely due to wettability alteration, but also other factors. These findings improve the understanding of the LSWF process and have implications for the design and planning of LSWF projects.
Article
Engineering, Environmental
Hansol Kim, Juhyeok Kim, Sung Pil Hyun, Kideok D. Kwon
Summary: This study investigates the adsorption of Cs+ to hydrated todorokite surfaces through molecular dynamics simulations, revealing that Cs+ forms only inner-sphere complexes within todorokite tunnels and both inner-sphere and outer-sphere complexes at external surfaces. The positions of Cs+ complexes on the (010) surface were found to be interchangeable during simulations.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Energy & Fuels
Ilyas Khurshid, Emad W. Al-Shalabi
Summary: This study delves into the impact of main carbonate rock-forming minerals in different water compositions, shedding light on the three operational regimes of engineered water injection: displacement regime, surface reaction regime, and quasi-equilibrium regime. The results highlight the importance of the surface reaction regime for significant surface reactions and oil recovery to occur, indicating the crucial role of dolomite in geochemical reactions of EWI.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2022)
Article
Engineering, Chemical
Chiharu Tokoro, Tatsuya Kato
Summary: Resin-supported Fe(III) demonstrated high removal efficiency for As(V), with over 90% removed through surface precipitation as poorly crystalline ferric arsenate. pH 3 was found to be the optimal condition for As(V) removal.
ADVANCED POWDER TECHNOLOGY
(2021)
Article
Geochemistry & Geophysics
Shiwen Hu, Tongxu Liu, Lirong Zheng, Pei Wang, Yang Yang, Fangbai Li, Zhenqing Shi, Chongxuan Liu, Hui Li
Summary: The immobilization of As(V) during chemodenitrification is influenced by pH, Fe mineral transformation, and the binding mechanism of As(V). High pH and low As(V) favor the formation of secondary crystalline Fe oxides, while the amount of As(V) sequestration is positively correlated with newly-formed crystalline Fe minerals.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2022)
Article
Engineering, Environmental
Chi Zhang, Libin Liu, Xueyao Chen, Yunchao Dai, Hanzhong Jia
Summary: This study investigates the complexation mechanism of Sb(V) onto montmorillonite at the molecular scale through first-principles molecular dynamics simulations. The results show that Sb-Al/Fe complexes are more favorable in the interlayer space, and Sb-Al bidentate complex is the most stable and favorable edge species on edge surfaces.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Energy & Fuels
Fabio Bordeaux-Rego, Mehran Mehrabi, Alireza Sanaei, Kamy Sepehrnoori
Summary: The study aims to improve and validate a physically based model for predicting rock contact angles; a new surface complexation model is proposed considering the charge interactions among rock, oil, and brine; contact angles are estimated using disjoining pressure calculations and validated against experimental data in the literature.
Article
Chemistry, Physical
Yanlong Wang, Qin Zhou, Leilei Kang, Liang Yang, Han Wu, Zhiwen Zhou, Chuanhai Xiao, Jianping Guo, Fan Yang, Shaoqian Zhang, Gang Li, Yuqi Jin
Summary: This study systematically investigated the wetting behaviors of ceria films and found that the hydrophobicity of ceria was mainly influenced by adsorbed hydrocarbons. The wettability of ceria could be enhanced on cleaner surfaces with higher degree of hydroxylation. An in-situ annealing method was developed to improve the water-splitting performance of ceria powders by removing surface contamination, providing new insights on controlling wetting property and designing high-performance devices based on ceria films.
APPLIED SURFACE SCIENCE
(2021)
Article
Engineering, Environmental
Wanpeng Chen, Jiaming Xiong, Juchao Liu, Hainan Wang, Jinni Yao, Hongxia Liu, Xiaoliu Huangfu, Qiang He, Jun Ma, Caihong Liu, Yao Chen
Summary: The transformations of monovalent thallium (Tl) in an aqueous environment are significantly affected by Tl(I) partitioning at the solid-water interface during sorption. Two unified adsorption models, diffuse layer modeling and kinetics modeling, accurately predict the environmental fate of thallium by quantifying the kinetics of Tl (I) adsorption on heterogeneous adsorbents and the formation of multiple complexes under a wide range of water chemistry conditions. The characteristics of different Tl(I) complexes have influence on the adsorption and desorption processes.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Review
Environmental Sciences
Yubing Sun, Ying Li
Summary: This review summarizes the application of surface complexation modeling in fitting uranium adsorption, providing beneficial guidelines for predicting the transport and fate of uranium in geologic environments.
ENVIRONMENTAL POLLUTION
(2021)
Article
Engineering, Multidisciplinary
Salman Zarrini, Cameron F. Abrams
Summary: Understanding the structure-function relationships of the matrix-fiber interphase is crucial for enhancing the performance of composites. The complex multicomponent sizing droplets, which determine the interphase structure, are challenging to study experimentally. In this study, microsecond all-atom molecular dynamics simulations are employed to investigate the dynamics of these sizing droplets on glass fiber surfaces. The results show that the surfactant enhances wetting of the epoxy resin film former on the glass surface, while the silane coupling agent slows down the spreading by pinning the droplet via siloxyl-surface hydrogen bonding. This work contributes to a systematic understanding of the role of sizing in facilitating resin impregnation in composite lay-up.
COMPOSITES PART B-ENGINEERING
(2022)