Interactions among trioctylamine-sulfuric acid-water: experiments and molecular dynamics simulations

2018 1st International Conference on Environment Prevention and Pollution Control Technology

生态环境科学

Li, Na^1 ; Chang, Zhidong^1 ; Wu, Xue^1 ; Sun, Changyan^1 ; Li, Wenjun^1

Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing

100083, China^1

关键词: Cost effective;    Distance distribution functions;    Metallurgical industry;    Molecular dynamics calculation;    Molecular dynamics simulations;    Molecular interaction models;    Trioctylamines;    Visco-elastic material;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/199/3/032002/pdf
DOI  :  10.1088/1755-1315/199/3/032002

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

Trioctylamine (TOA) has been widely regarded as a cost effective extractant and received extensive applications in the metallurgical industry. However, TOA is prone to aggregate and form something like viscoelastic material when it meets the sulfuric acid. However, there is no unified understanding of the mechanism of aggregation. Based on the possible molecular interaction model proposed in our previous work, we are going to probe the interaction of TOA and the sulfuric acid as well as to obtain a chemical structure corresponding to various molar ratios through molecular dynamics calculations together with a specific distance distribution function. The results show that the hydrogen bonding of the whole system strengthens with the increase of the molar ratio of sulfuric acid and water to TOA. When the molar ratio of sulfuric acid and water to TOA is comparatively low, the hydrogen bonds interactions between TOA and water was predominated. When the ratio is high, TOA will react with sulfuric acid through protonation. The results of the simulation is consistent with our previous studies.