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Updated: May 24, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Constructing oxygen-based multiple hydrogen bonding sites and delocalized π bonds for efficient oil-water-solid
Xincheng Zhang1, Changqing He1, Muhmmad Youssef Muhmmad Mostafa1
1School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China; National Engineering Research Centre of Distillation Technology, Tianjin 300072, China.
A novel polymer effectively breaks silica-asphaltene stabilized water-in-heavy oil emulsions. This material, synthesized with oxygen-containing groups and aromatic rings, offers faster and more efficient demulsification than commercial alternatives.
Area of Science:
- Materials Science
- Chemical Engineering
- Petroleum Engineering
Background:
- Separating oil-water emulsions stabilized by solids and natural components is difficult in the petroleum and coal industries.
- Existing demulsifiers often require high temperatures and long treatment times.
Purpose of the Study:
- To synthesize and evaluate a novel interfacially-active nonionic polymer for efficient demulsification.
- To elucidate the mechanism behind the polymer's demulsification performance.
Main Methods:
- Esterification and polymerization to synthesize the interfacially-active polymer.
- Laboratory bottle tests to assess demulsification efficiency at varying temperatures and times.
- Interfacial characterization and molecular dynamics simulations to study the demulsification mechanism.
Main Results:
- The synthesized polymer completely broke silica-asphaltene co-stabilized water-in-heavy oil emulsions at 60 °C within 45 minutes.
- Performance significantly surpassed commercial and reported demulsifiers (requiring >75 °C and >90 minutes).
- Mechanistic studies revealed the polymer's multiple hydrogen bonding sites and delocalized π bonds are key to its effectiveness.
Conclusions:
- The novel polymer efficiently destabilizes complex emulsions through non-covalent interactions and asphaltene solubilization.
- This functional material offers a promising low-carbon solution for separating challenging industrial emulsions.
- The findings provide insights for designing advanced demulsifiers for the petroleum and coal sectors.
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