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Molecular Insights into the Control Mechanism of the Solid-Liquid Interface Interaction on Shale Oil Occurrence: Grand Canonical Monte Carlo and Molecular Dynamics Simulations Investigation.
Langmuir
January 2025
Hubei Key Laboratory of Oil and Gas Exploration and Development Theory and Technology (China University of Geosciences), Wuhan 430074, China.
The strong solid-liquid interaction leads to the complicated occurrence characteristics of shale oil. However, the solid-liquid interface interaction and its controls of the occurrence state of shale oil are poorly understood on the molecular scale. In this work, the adsorption behavior and occurrence state of shale oil in pores of organic/inorganic matter under reservoir conditions were investigated by using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations.
View Article and Find Full Text PDFGold(I)-Catalyzed [2 + 2] and [3 + 2] Cycloadditions of 1,1-Difluoroallenes with Aldehydes: Switchable Syntheses of Fluorinated Oxetanes and Furans.
Org Lett
January 2025
Division of Chemistry, Faculty of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8571, Japan.
1,1-Difluoroallenes underwent regioselective [2 + 2] and [3 + 2] cycloadditions with aldehydes using Au(I) catalysts. An AuCl catalyst enabled an α,β-selective [2 + 2] cycloaddition of 1,1-difluoroallenes, yielding ()-3-alkylidene-2,2-difluorooxetanes. Conversely, an AuCl(IPr)-AgSbF catalyst facilitated an α,γ-selective [3 + 2] cycloaddition, followed by dehydrofluorination to produce aromatized 2-fluorofurans.
View Article and Find Full Text PDFOne-Step Ethylene Purification from Ternary Mixture through Adaptive Recognition Sites.
Angew Chem Int Ed Engl
January 2025
Chinese Academy of Sciences Fujian Institute of Research on the Structure of Matter, Key Laboratory of Structural Chemistry, CHINA.
One-step adsorptive purification of ethylene (C2H4) from ternary mixture comprising of acetylene (C2H2), ethylene (C2H4) and carbon dioxide (CO2) is a great challenge in the chemical industry. Herein, a microporous metal-organic framework (FJI-H38) has been reported, which possesses a high density of electronegative O/N binding sites and appropriate pore size. Notably, at 0.
View Article and Find Full Text PDFAnion-π Interactions on Functionalized Porous Aromatic Cages for Gold Recovery from Complex Aqueous with High Capacity.
Angew Chem Int Ed Engl
January 2025
Key Laboratory of Polyoxometalate and Reticular Material Chemistry of Ministry of Education, Chemistry, Renmin Street, 130024, Changchun, CHINA.
High capacity, selective recovery and separation of precious metals from complex aqueous solutions is essential but remains a challenge in practical applications. Here, we prepared a thiophene-modified aromatic porous organic cage (T-PAC) with high stability for precise recognition and recovery of gold. T-PAC exhibits an outstanding gold uptake capacity of up to 2260 mg/g with fast adsorption kinetics and high adsorption selectivity.
View Article and Find Full Text PDFHybrid Bilayer Interfaces within Reversed-Phase Chromatographic Silica Formed by Self-Assembly of Long-Chain Primary Alcohols.
Langmuir
January 2025
Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, Utah 84112-0850, United States.
Modification of silica interfaces by covalent attachment of functional ligands is a primary means of controlling the interfacial chemistry of porous silicas used in separations, environmental cleanup, and biosensing. Recently, modification of hydrophobic, -alkyl-silane-functionalized interfaces has been achieved through self-assembly of zwitterionic phospholipids or mixed-charged surfactants to form "hybrid bilayers", producing interfaces that mimic lipid-bilayer partitioning and provide shape-selective partitioning of aromatic hydrocarbons. Charged headgroups, however, introduce electrostatic interactions that strongly influence the retention of ionizable solutes and require careful control over pH and ionic strength in the solution phase.
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