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Updated: Jun 27, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Doping heteroatoms to form multiple hydrogen bond sites for enhanced interfacial reconstruction and separations
Ying Tian1, Changqing He1, Lin He1
1School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China; National Engineering Research Centre of Distillation Technology, Tianjin 300072, China.
Abstract:
Interfacial challenges in unconventional oil extraction include heavy oil-water-solid multiphase separation and corrosion inhibition. Herein, a novel strategy based on interfacial hydrogen bonding reconstruction is proposed for constructing multifunctional interfacially active materials (MIAMs) to address multi-interfacial separation needs. A simple one-pot method is applied to successfully synthesize four different MIAM varieties, integrating site groups (-NH2, OSO, -COOH, and Si-O-Si) with multiple hydrogen bonds (HBs) into allyl polyether chains. The results indicate that all synthesized MIAMs excel in demulsification, detergency, and corrosion inhibition simultaneously, even at 25 °C. Their dehydration efficiency for different water-in-oil emulsions (even heavy oil emulsion) surpasses 99.9 % even at 16 °C, showing their excellent energy-saving potential for field applications. Furthermore, they demonstrate effective, nondestructive static cleaning (up to 86 %) of adhered oil from solid surfaces at 25 °C and provide corrosion inhibition effects (up to 92.09 %) on mild steel immersed in saturated brine. Mechanistic tests reveal that incorporating multiple HB sites in MIAMs dramatically enhances their effectiveness in interfacial separations. Based on these findings, an HB-dominated noncovalent interaction reconstruction strategy is tentatively proposed to develop advanced materials for low-carbon, efficient interfacial separations.
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