离子液体吸收分离乙炔乙烯的分子模拟与实验研究
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摘要
乙炔和乙烯作为基础化工原料,其分离方法的研究具有重要意义。现有吸收分离法存在有机溶剂挥发、物耗能耗高等不足。本文利用离子液体蒸汽压极低、结构和性质可调等特点,采用实验和分子模拟相结合的手段,研究离子液体与乙炔／乙烯的相互作用及分离性能,设计合成兼具高选择性和高容量的离子液体吸收介质,为开发基于离子液体的绿色分离方法提供必要的基础数据和理论依据。
采用量化计算和分子动力学模拟研究了离子液体—乙炔／乙烯的微观结构、相互作用和扩散动力学,在分子水平上揭示了乙炔、乙烯与离子液体相互作用的差异。研究表明,乙炔与离子液体的阴离子之间存在强氢键相互作用,是影响乙炔在离子液体中溶解度的关键；而乙烯在离子液体中的溶解主要受范德华、p-π和π-π等弱相互作用的影响。此外,分子模拟研究表明乙炔的溶解有利于削弱阴阳离子间的相互作用,提高离子液体阴阳离子的扩散系数。
建立了快速预测乙炔、乙烯在离子液体中溶解度的优化COSMO-RS方法,计算了乙炔、乙烯在420种优选离子液体中的亨利系数,研究了离子液体结构与分离选择性及吸收容量的关系。结果表明乙炔/乙烯分离选择性主要受阴离子种类影响,其选择性随阴离子氢键碱性的增强而增大；乙炔的吸收容量同时受阴阳离子结构的影响,具有柔性结构且分子尺寸相对较大的阴阳离子的设计可显著增大离子液体自由体积,进而提高乙炔吸收容量。
在此基础上,设计合成了一类具有适宜自由体积和强碱性的四丁基膦长链脂肪酸盐离子液体,测定了298.1K～313.1K,平衡压力为20kPa～180kPa下,乙烯、乙炔在包含四丁基膦正已酸盐([P4444][C5COO])在内的7种离子液体中的溶解度和亨利系数。研究了离子液体吸收分离乙炔/乙烯的构效关系,考察了温度和压力对吸收容量及选择性的影响,初步研究了离子液体的吸收热力学、吸收动力学和循环使用性能。实验结果表明,该四丁基膦长链脂肪酸盐离子液体表现出了很高的乙炔吸收容量和乙炔/乙烯分离选择性。298.1K时,乙炔和乙烯在[P4444][C5COO]中的亨利系数分别为2.1bar和44.9bar,乙炔/乙烯选择性达21.4,优于其它离子液体；乙炔在[P4444][C5COO]中的摩尔和质量吸收容量分别为0.476bar-1和2.425mol·kg-1·bar-1,分别是目前工业应用的有机吸收剂N-甲基吡咯烷酮(NMP)的4倍和2倍。该类离子液体还具有相对较快的吸收速率,10min时乙炔的吸收量达到平衡吸收量的99%。经多次吸收一解吸循环使用,乙炔吸收容量基本不变,具有较好的循环利用性能。
研究了工业裂解气常见杂质组分甲烷、乙烷、丙烷、丙烯、二氧化碳、氢气和氮气等在[P4444][C5COO]中的溶解特性和分离性能。[P4444][C5COO]不仅具有独特的乙炔选择性溶解能力,298.1K下乙炔对丙烯、乙烷、氢气的选择性分别为5.7、18.6、574.8,该离子液体还表现出良好的C2和C3轻烃回收及不同碳数烃类分离的性能,298.1K下,乙烷/氢气、丙烷/氢气的选择性高达31.0和92.9,乙烷/甲烷、丙烷/甲烷的选择性达5.6和16.8。因此,四丁基膦长链脂肪酸盐离子液体不仅可用于从裂解气中选择性分离乙炔,还可用于从天然气、干气或工业尾气中回收轻烃。
Acetylene (C2H2) and ethylene (C2H4) are important basic chemical feedstocks, so the research of their separation method is very significant. The traditional volatile absorbents in absorption lead solvent loss and environmental pollution. Ionic liquids (ILs) have unique properties, such as nearly non-volatility, tunable structures and properties, so IL absorbents can avoid solvent loss, environmental pollution and enhance C2H2/C2H4selectivity through tuning structures. We studied the interaction mechanism and separation performance between ILs and C2H2/C2H4, and developed a new kind of ionic liquid absorbents with high selectivity and capacity in separating C2H2and C2H4.
This work used quantum chemistry calculation (QC) and molecular dynamics simulation (MD) to study the microstructure and interaction mechanism between ILs and C2H2/C2H4and to offer a deep insight into the difference of C2H2and C2H4solubilization mechanism in ILs. The calculated results indicate that the hydrogen bonding interaction between C2H2and anion is the dominant factor in determining the solubility of C2H2in ILs. The weak interactions, such as van der Waals forces, p-π interaction and π-π interaction, affect the solubility of C2H4in ILs. The diffusion coefficients calculation in MD shows that the diffusion coefficients of cations and anions have a significant increase after dissolving C2H2, indicating the viscosity of IL will decrease along with absorbing C2H2.
On the basis of theoretical research above, we designed420ILs which are potential in separating C2H2and C2H4. An optimized COSMO-RS method to predict Henry's law constants of C2H2, C2H4and their separation selectivity in ILs was developed for the first time. The prediction results indicate that the anion mainly determines C2H2selectivity and capacity. The cation with flexible structure and large molecular size can improve C2H2capacity.
According the COSMO-RS prediction results, a kind of tetrabutylphosphonium-based long-chain carboxylate IL with proper free volume, strong basicity and availablity for separating C2H2and C2H4, were selected to determine the solubility of C2H2and C2H4in298.1K～313.1K and20kPa～180kPa. The experimental results show that [P4444][C5COO] has the highest C2H2capacity and high selectivity, Henry's law constants of C2H2, C2H4and their separation selectivity are2.1bar,44.9bar and21.4at298.1K respectively, which is better than any other IL. Compared with traditional absorbents N-methylpyrrolidone (NMP) which has been applied in industry, C2H2mole and mass capacity in [P4444][C5COO] is0.476bar-1and2.425mol·kg-1·bar-1respectively, which are four times and two times as large as those in NMP. In the research of absorption rate, the capacity of C2H2in [P4444][C5COO] was99%of equilibrium capacity when absorption went on for10minutes. Moreover, the recycle experiment demonstrates that the C2H2-IL binding is reversible and [P4444][C5COO] can be regenerated without loss of IL and C2H2capacity.
Besides, the solubility experiments of CH4, C2H6, C3H6, C3H8, CO2, H2and N2in [P4444][C5COO] indicate that [P4444][C5COO] has remarkable C2H2selectivity.298.1K, the selectivities of C2H2to C3H6, C2H6and H2are5.7,18.6and574.8respectively. Moreover,[P4444][C5COO] also displays its potential in recycling C2, C3hydrocarbon and separating different hydrocarbon.298.1K, the selectivity of C2H6/H2, C3H8/H2, C2H6/CH4and C3H8/CH4can reach31.0,92.9,5.6and16.8respectively. Thus, the tetrabutylphosphonium-based long-chain carboxylate IL can be used not only in separating C2H2from pyrolysis gas, but also in light hydrocarbon recovery from natural gas, dry gas and industrial exhaust gas.
采用量化计算和分子动力学模拟研究了离子液体—乙炔／乙烯的微观结构、相互作用和扩散动力学,在分子水平上揭示了乙炔、乙烯与离子液体相互作用的差异。研究表明,乙炔与离子液体的阴离子之间存在强氢键相互作用,是影响乙炔在离子液体中溶解度的关键；而乙烯在离子液体中的溶解主要受范德华、p-π和π-π等弱相互作用的影响。此外,分子模拟研究表明乙炔的溶解有利于削弱阴阳离子间的相互作用,提高离子液体阴阳离子的扩散系数。
建立了快速预测乙炔、乙烯在离子液体中溶解度的优化COSMO-RS方法,计算了乙炔、乙烯在420种优选离子液体中的亨利系数,研究了离子液体结构与分离选择性及吸收容量的关系。结果表明乙炔/乙烯分离选择性主要受阴离子种类影响,其选择性随阴离子氢键碱性的增强而增大；乙炔的吸收容量同时受阴阳离子结构的影响,具有柔性结构且分子尺寸相对较大的阴阳离子的设计可显著增大离子液体自由体积,进而提高乙炔吸收容量。
在此基础上,设计合成了一类具有适宜自由体积和强碱性的四丁基膦长链脂肪酸盐离子液体,测定了298.1K～313.1K,平衡压力为20kPa～180kPa下,乙烯、乙炔在包含四丁基膦正已酸盐([P4444][C5COO])在内的7种离子液体中的溶解度和亨利系数。研究了离子液体吸收分离乙炔/乙烯的构效关系,考察了温度和压力对吸收容量及选择性的影响,初步研究了离子液体的吸收热力学、吸收动力学和循环使用性能。实验结果表明,该四丁基膦长链脂肪酸盐离子液体表现出了很高的乙炔吸收容量和乙炔/乙烯分离选择性。298.1K时,乙炔和乙烯在[P4444][C5COO]中的亨利系数分别为2.1bar和44.9bar,乙炔/乙烯选择性达21.4,优于其它离子液体；乙炔在[P4444][C5COO]中的摩尔和质量吸收容量分别为0.476bar-1和2.425mol·kg-1·bar-1,分别是目前工业应用的有机吸收剂N-甲基吡咯烷酮(NMP)的4倍和2倍。该类离子液体还具有相对较快的吸收速率,10min时乙炔的吸收量达到平衡吸收量的99%。经多次吸收一解吸循环使用,乙炔吸收容量基本不变,具有较好的循环利用性能。
研究了工业裂解气常见杂质组分甲烷、乙烷、丙烷、丙烯、二氧化碳、氢气和氮气等在[P4444][C5COO]中的溶解特性和分离性能。[P4444][C5COO]不仅具有独特的乙炔选择性溶解能力,298.1K下乙炔对丙烯、乙烷、氢气的选择性分别为5.7、18.6、574.8,该离子液体还表现出良好的C2和C3轻烃回收及不同碳数烃类分离的性能,298.1K下,乙烷/氢气、丙烷/氢气的选择性高达31.0和92.9,乙烷/甲烷、丙烷/甲烷的选择性达5.6和16.8。因此,四丁基膦长链脂肪酸盐离子液体不仅可用于从裂解气中选择性分离乙炔,还可用于从天然气、干气或工业尾气中回收轻烃。
Acetylene (C2H2) and ethylene (C2H4) are important basic chemical feedstocks, so the research of their separation method is very significant. The traditional volatile absorbents in absorption lead solvent loss and environmental pollution. Ionic liquids (ILs) have unique properties, such as nearly non-volatility, tunable structures and properties, so IL absorbents can avoid solvent loss, environmental pollution and enhance C2H2/C2H4selectivity through tuning structures. We studied the interaction mechanism and separation performance between ILs and C2H2/C2H4, and developed a new kind of ionic liquid absorbents with high selectivity and capacity in separating C2H2and C2H4.
This work used quantum chemistry calculation (QC) and molecular dynamics simulation (MD) to study the microstructure and interaction mechanism between ILs and C2H2/C2H4and to offer a deep insight into the difference of C2H2and C2H4solubilization mechanism in ILs. The calculated results indicate that the hydrogen bonding interaction between C2H2and anion is the dominant factor in determining the solubility of C2H2in ILs. The weak interactions, such as van der Waals forces, p-π interaction and π-π interaction, affect the solubility of C2H4in ILs. The diffusion coefficients calculation in MD shows that the diffusion coefficients of cations and anions have a significant increase after dissolving C2H2, indicating the viscosity of IL will decrease along with absorbing C2H2.
On the basis of theoretical research above, we designed420ILs which are potential in separating C2H2and C2H4. An optimized COSMO-RS method to predict Henry's law constants of C2H2, C2H4and their separation selectivity in ILs was developed for the first time. The prediction results indicate that the anion mainly determines C2H2selectivity and capacity. The cation with flexible structure and large molecular size can improve C2H2capacity.
According the COSMO-RS prediction results, a kind of tetrabutylphosphonium-based long-chain carboxylate IL with proper free volume, strong basicity and availablity for separating C2H2and C2H4, were selected to determine the solubility of C2H2and C2H4in298.1K～313.1K and20kPa～180kPa. The experimental results show that [P4444][C5COO] has the highest C2H2capacity and high selectivity, Henry's law constants of C2H2, C2H4and their separation selectivity are2.1bar,44.9bar and21.4at298.1K respectively, which is better than any other IL. Compared with traditional absorbents N-methylpyrrolidone (NMP) which has been applied in industry, C2H2mole and mass capacity in [P4444][C5COO] is0.476bar-1and2.425mol·kg-1·bar-1respectively, which are four times and two times as large as those in NMP. In the research of absorption rate, the capacity of C2H2in [P4444][C5COO] was99%of equilibrium capacity when absorption went on for10minutes. Moreover, the recycle experiment demonstrates that the C2H2-IL binding is reversible and [P4444][C5COO] can be regenerated without loss of IL and C2H2capacity.
Besides, the solubility experiments of CH4, C2H6, C3H6, C3H8, CO2, H2and N2in [P4444][C5COO] indicate that [P4444][C5COO] has remarkable C2H2selectivity.298.1K, the selectivities of C2H2to C3H6, C2H6and H2are5.7,18.6and574.8respectively. Moreover,[P4444][C5COO] also displays its potential in recycling C2, C3hydrocarbon and separating different hydrocarbon.298.1K, the selectivity of C2H6/H2, C3H8/H2, C2H6/CH4and C3H8/CH4can reach31.0,92.9,5.6and16.8respectively. Thus, the tetrabutylphosphonium-based long-chain carboxylate IL can be used not only in separating C2H2from pyrolysis gas, but also in light hydrocarbon recovery from natural gas, dry gas and industrial exhaust gas.
引文
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