Insight into nitric acid extraction and aggregation of N, N, N’, N’-Tetraoctyl diglycolamide (TODGA) in organic solutions by molecular dynamics simulation

ABSTRACT

The molecular dynamics (MD) simulation of TODGA in n-dodecane shows formation of nanostructures of TODGA aggregates with nitric acid and water. These aggregates are dispersed in dodecane phase or form well defined reverse micelles grown sufficient in size depending on the acid concentration. With increasing nitric acid concentration, aggregation number of TODGA in reverse micelles also increases which, however, is independent of TODGA concentration. Aggregation number rises from 2 to 8 in presence of 0–3.5 M nitric acid in corresponding aqueous phase. The formation of the aggregates explains remarkable acid co-extraction from aqueous phase to organic dodecane phase by TODGA.

KEYWORDS:

• Aggregates
• molecular dynamics (MD) simulation
• reverse micelles
• acid extraction
• nitric acid
• TODGA

Acknowledgments

Authors would like to acknowledge Department of Atomic Energy (DAE), India for providing funding for current research work.

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