LAUSR

Abstract Two relatively new amino acid ionic liquids (AAILs) were simulated in pure bulk and double layer by molecular dynamics, to investigate how carboxylic group affects thermophysical properties. In this respect, the hydrogen bond plays an important role in determining thermophysical properties of the AAILs. The carboxylic group changes the dominant hydrogen bond site in the molecule. In addition, the presence of a carboxylic group surprisingly leads to anion-anion hydrogen bond interaction. Introducing the AAIL to the graphene nanosheet is accompanied by a decrease in the number of anion-anion hydrogen bonds. Potential of mean force showed that the carboxylic group also decreases the interaction of anion-graphene. The presence of the carboxylic group decreases the response potential (voltage) of the AAIL as an electrolyte for supercapacitor application.