Hydrogen Fluoride Capture by Imidazolium Acetate Ionic Liquid

TL;DR

This study uses computational methods to evaluate how effectively imidazolium acetate ionic liquids can capture hydrofluoric acid, aiming to improve extraction processes in the petroleum industry.

Contribution

It provides a systematic computational analysis of HF capture by imidazolium acetate ILs, highlighting the effects of cation and anion on adsorption efficiency.

Findings

Imidazolium acetate shows promising HF binding capabilities.

Cation and anion effects significantly influence adsorption performance.

Guidelines for designing efficient ILs for HF extraction are proposed.

Abstract

Extraction of hydrofluoric acid (HF) from oils is a drastically important problem in petroleum industry, since HF causes quick corrosion of pipe lines and brings severe health problems to humanity. Some ionic liquids (ILs) constitute promising scavenger agents thanks to strong binding to polar compounds and tunability. PM7-MD simulations and hybrid density functional theory are employed here to consider HF capture ability of ILs. Discussing the effects and impacts of the cation and the anion separately and together, I will evaluate performance of imidazolium acetate and outline systematic search guidelines for efficient adsorption and extraction of HF.