通过分子动力学模拟研究了两种氨基酸离子液体（AAILs），以得到极性基团在液体本体和双电层吸附层上的作用。氢键在该评估中起重要作用。极性基团改变了纯本体的氢键位。通过在石墨烯表面上引入AAIL，在普通离子液体的情况下，增加了氢键的总数，并且改变了氢键的位置。还观察到AAILs可能有阴离子-阴离子自氢键。石墨烯表面减少了该自氢键的数量。还获得了平均力的潜力，以发现表面附近AAIL的吸附或解吸自由能。如果AAIL的阴离子包含极性基团，则阴离子与表面的相互作用会减弱。以低电位响应是将IL用作超级电容器电解质的重要因素。极性基团会降低AAIL的响应电位。
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What is the effect of polar and nonpolar side chain group on bulk and electrical double layer properties of amino acid ionic liquids?
Two amino acid ionic liquids (AAILs) were investigated by molecular dynamics simulation to get effect of polar group at bulk of liquid and adsorb layer of electric double layer. Hydrogen bond plays an important role in this evaluation. Polar group changed hydrogen bond site of the pure bulk. By introducing AAILs on the graphene surface, the total number of hydrogen bonds was increased and hydrogen bond site was changed in the case of common ionic liquid. It was also observed anion-anion self-hydrogen bond is probable for AAILs. Graphene surface decreases the number of this self-hydrogen bonds. Potential of mean force was also obtained to find adsorption or desorption free energy of AAILs near the surface. The interaction of anion with the surface is weakened if anion of AAIL contains polar group. Responsing with lower potential is an important factor in using an IL as an electrolyte in supercapacitors. Polar group decreases the response potential of the AAIL.