期刊名称：IOP Conference Series: Earth and Environmental Science
印刷版ISSN：1755-1307
电子版ISSN：1755-1315
出版年度：2018
卷号：199
期号：3
页码：032002
DOI：10.1088/1755-1315/199/3/032002
语种：English
出版社：IOP Publishing
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.
Loading...
