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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Effects of Water Concentration on the Free Volume of Amino Acid Ionic Liquids Investigated by Molecular Dynamics Simulations
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Effects of Water Concentration on the Free Volume of Amino Acid Ionic Liquids Investigated by Molecular Dynamics Simulations

机译：分子动力学模拟研究水浓度对氨基酸离子液体自由体积的影响

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Amino acid ionic liquids (AAILs) are gaining attention because of their potential in CO2 capture technology. Molecular dynamics simulations of AAILs tetramethylammonium glycinate ([N-1111][Gly]), tetrabutylammonium glycinate ([N-4444][Gly]), and 1,1,1-trimethylhydrazinium glycinate ([aN(111)][Gly]) and their corresponding mixtures with water were performed to investigate the effect of water concentration on the cationanion interactions. The water content significantly influenced the free volume (FV) and fractional free volume (FFV) of the AAILs that varied with the hydrophobic and hydrophilic nature of the ion pairs. Under dry conditions, the FFV increased with increasing cation molecular sizes, indicative of proportional adsorption of any inert gases, such as N-2, as consistent with experimental observations. Furthermore, the polarity of the cation played an important role in FFV and hence the diffusion of the AAILs. Density functional theory calculations suggested that hydrophilic [aN(111)][Gly] featured stronger interactions in the presence of water, whereas the hydrophobic IL showed weaker interactions. The carboxylate group of glycinate displayed stronger interactions with water than the cation. The computational study provided qualitative insight into the role of FV of the AAILs on CO2 and N-2 absorption and suggests that [aN(111)][Gly] has CO2 adsorption capacity in the presence of water superior to that of other studied AAILs.
机译：氨基酸离子液体（AAIL）由于其在CO2捕集技术中的潜力而受到关注。 AAILs甘氨酸四甲基铵（[N-1111] [Gly]），甘氨酸四丁基铵（[N-4444] [Gly]）和1,1,1-三甲基肼基甘氨酸（[aN（111）] [Gly]）的分子动力学模拟）和它们与水的相应混合物以研究水浓度对阳离子阴离子相互作用的影响。含水量显着影响AAIL的自由体积（FV）和分数自由体积（FFV），它们随离子对的疏水性和亲水性而变化。在干燥条件下，FFV随着阳离子分子大小的增加而增加，这表明任何惰性气体（例如N-2）均按比例吸附，这与实验观察一致。此外，阳离子的极性在FFV中起着重要作用，因此在AAIL的扩散中也起着重要的作用。密度泛函理论计算表明，亲水性[aN（111）] [Gly]在水的存在下具有较强的相互作用，而疏水性IL则具有较弱的相互作用。甘氨酸盐的羧酸盐基团与水的相互作用比阳离子更强。计算研究为AAIL的FV在CO2和N-2吸收中的作用提供了定性见解，并表明[aN（111）] [Gly]在水存在下具有对CO2的吸附能力，优于其他研究的AIL。

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