https://doi.org/10.15255/KUI.2018.013
Published: Kem. Ind. 68 (1-2) (2019) 1–6
Paper reference number: KUI-13/2018
Paper type: Original scientific paper
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Design, Synthesis and Characterization of Bitumen Emulsifiers Based on Molecular Simulation

X. Kong, J. Wang, Z. Liang, L. Zhang and J. Zhao

Abstract

Under the guidance of molecular simulation technology, the Monte Carlo molecular mechanics simulation was used to calculate the compatibility of different lipophilic groups with each component of bitumen, and the compatibility of different hydrophilic groups with water. Based on the calculated results of interaction parameters Chi and mixture energy E_mix, the preferred structures of lipophilic and hydrophilic groups of bitumen emulsifier were determined. The target bitumen emulsifier was then synthesized by the reaction of organic acid and polyamine. The molecular simulation results showed that the compatibility of lipophilic group T₁₁ with the bitumen was the best, and the mixing ability of the hydrophilic group H₅ with water was excellent. The experimental results show that the preferred structures T₁₁H₅ had a good emulsifying performance to prepare emulsified bitumen with good storage stability, consistent with the results of the molecular simulation.

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Keywords

molecular simulation, bitumen, emulsifier, emulsified bitumen