1. Probing the Effect of Salt on Asphaltene Aggregation in Aqueous Solutions Using Molecular Dynamics Simulations
- Author
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Hongbo Zeng, Xiaoyu Sun, Tian Tang, Yingkai He, and Cuiying Jian
- Subjects
chemistry.chemical_classification ,Work (thermodynamics) ,Aqueous solution ,General Chemical Engineering ,Energy Engineering and Power Technology ,Salt (chemistry) ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Ion ,Hydrophobic effect ,Molecular dynamics ,Fuel Technology ,chemistry ,Chemical engineering ,Side chain ,0210 nano-technology ,Asphaltene - Abstract
The presence of salts in different processes of oil production has attracted wide attention because of its effects on asphaltene aggregation, stability, interactions of emulsions, etc. In this work, molecular dynamics simulations were employed to study the effect of salts on aggregation of model asphaltenes. Four types of polyaromatic compounds possessing key structural features of continental-type asphaltenes were dispersed into NaCl solutions of different concentrations. These models have the same polyaromatic core but different lengths for the side chains. In the two models with relatively long side chains, the hydrophobic association among side chains is the main driving force for aggregation. The effect of salt on aggregation is therefore closely tied to its influence on the hydrophobic interaction: the salt ions promote the hydrophobic interaction at a low salt concentration while suppressing it at a high salt concentration. For the model with an intermediate side chain length, the hydrophobic inter...
- Published
- 2018
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