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Double Salt Ionic Liquids Based on Ammonium Cations and Their Application for CO2 Capture
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-08-01 00:00:00 , DOI: 10.1021/acs.jpcc.6b05987 Mert Atilhan 1 , Baraa Anaya 1 , Ruh Ullah 1 , Luciano T. Costa 2 , Santiago Aparicio 3
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-08-01 00:00:00 , DOI: 10.1021/acs.jpcc.6b05987 Mert Atilhan 1 , Baraa Anaya 1 , Ruh Ullah 1 , Luciano T. Costa 2 , Santiago Aparicio 3
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Simple ionic liquids (containing one type of cation with one type of anion) and complex mixed ionic liquids (containing several types of anions and cations, double salts) based on ammonium cations were studied in this work using a combined computational and experimental approach. Theoretical studies were carried out using classical molecular dynamics simulations. The properties and structure of these fluids and their changes upon CO2 absorption were analyzed. The fluids’ structural, energetic, and dynamic properties were considered as a function of the type of ions composing the ionic liquids together with their changes when CO2 is present as a function of CO2 concentration. Likewise, experimental measurements analyze carbon capturing abilities for the studied mixed ionic liquids as a function of pressure and temperature. The reported results show that mixing two neat ammonium-based ionic liquids does not change remarkably the properties of the involved neat ionic liquids, and also the affinities for CO2 are also similar in the mixed ionic liquids. Therefore, vastly different ions should be considered when mixed ionic liquids are designed for stimulating CO2 physisorption by increasing the available volume and tuning affinity toward CO2. This work provides a nanoscopic and macroscopic characterization of complex ionic liquids and their ability for carbon capturing for the first time.
中文翻译：
复盐离子基液体的铵阳离子及其对公司的应用2捕获
在这项工作中，使用组合的计算和实验方法研究了基于铵阳离子的简单离子液体（包含一种阳离子和一种阴离子）和复杂混合离子液体（包含几种阴离子和阳离子，双盐）。使用经典的分子动力学模拟进行了理论研究。分析了这些流体的性质和结构及其在吸收CO 2后的变化。流体的结构，能量和动力学特性被认为是组成离子液体的离子类型的函数，以及当CO 2作为CO 2的函数时离子液体的变化。专注。同样，实验测量结果分析了所研究的混合离子液体的碳捕获能力随压力和温度的变化。报告的结果表明，将两种纯铵基离子液体混合不会明显改变所涉及的纯离子液体的性能，并且在混合离子液体中对CO 2的亲和力也相似。因此，当设计混合离子液体以通过增加可用体积和调整对CO 2的亲和力来刺激CO 2物理吸附时，应考虑截然不同的离子。这项工作首次提供了复杂离子液体的纳米和宏观表征，以及它们首次捕获碳的能力。
更新日期：2016-08-01
中文翻译：
复盐离子基液体的铵阳离子及其对公司的应用2捕获
在这项工作中，使用组合的计算和实验方法研究了基于铵阳离子的简单离子液体（包含一种阳离子和一种阴离子）和复杂混合离子液体（包含几种阴离子和阳离子，双盐）。使用经典的分子动力学模拟进行了理论研究。分析了这些流体的性质和结构及其在吸收CO 2后的变化。流体的结构，能量和动力学特性被认为是组成离子液体的离子类型的函数，以及当CO 2作为CO 2的函数时离子液体的变化。专注。同样，实验测量结果分析了所研究的混合离子液体的碳捕获能力随压力和温度的变化。报告的结果表明，将两种纯铵基离子液体混合不会明显改变所涉及的纯离子液体的性能，并且在混合离子液体中对CO 2的亲和力也相似。因此，当设计混合离子液体以通过增加可用体积和调整对CO 2的亲和力来刺激CO 2物理吸附时，应考虑截然不同的离子。这项工作首次提供了复杂离子液体的纳米和宏观表征，以及它们首次捕获碳的能力。
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