Potential Risk Assessment of Ionic Liquids Based on Molecular Dynamics Simulation

Abstract A liquid composed of ions at or near room temperature is an ionic liquid. In recent years, ionic liquids have attracted extensive attention in academic research and industrial applications. In this paper, the toxicity of ionic liquid was analyzed qualitatively, and the effects of main chain groups and the characteristics of anions and cations on the toxicity of ionic liquids were studied. The factors affecting the toxicity of actual ionic liquids have been proved to be auxiliary groups/cationic groups by a large number of experiments. The system research through molecular dynamics simulation shows that after the addition of ionic liquid, the PVDF matrix will gradually form a non-uniform polymer region. During this process, the hydrogen bonds of the PVDF matrix will be destroyed. The greater the degree, the faster the movement. In this paper, a risk assessment system for ionic solutions was established, and the mechanism of action of different types of ionic liquids on cellulose was obtained through extensive molecular dynamics simulations. In addition, the effect mechanism of cationic saturation on cellulose dissolution in ionic liquid was analyzed qualitatively. The model is proved to be effective through simulation experiments, and can predict the dissolution mechanism and toxicity of imidazolium-based ionic liquids, thus providing data reference for the synthesis and design of green non-toxic ionic liquids. The research designed in this work will provide data support for the development of green new ionic liquids. In this paper, an effective risk assessment mechanism is constructed by combining molecular dynamics simulations to study ionic liquids.