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Screening of ionic liquids as green oilfield solvents for the potential removal of asphaltene from simulated oil: COSMO-RS model approach
Journal of Molecular Liquids ( IF 5.3 ) Pub Date : 2018-01-08 , DOI: 10.1016/j.molliq.2018.01.023
Zeeshan Rashid , Cecilia Devi Wilfred , Nirmala Gnanasundaram , Appusamy Arunagiri , Thanabalan Murugesan

Petroleum industry encounters a challenge to search prospective solvents for asphaltene species which is the main cause of arterial blockage in oil pipelines that results in flow assurance problem. Recently, ionic liquids (ILs) have received significant attention as green oilfield solvents due to their tunable physicochemical properties. In this study, COSMO-RS (Conductor like Screening Model for Real Solvents) was used to screen ILs to be used as the potential extractant for asphaltene. For benchmarking and validation purpose, the estimated activity coefficient at infinite dilution (ACid) of 3 ILs with various organic solvents (125 data points) at different temperatures were used and the Root Mean Square Deviation (RMSD) value was found to be 0.14 which indicated the good reliability and the prediction capability of COSMO-RS. Henceforth, 240 ILs of different combinations, containing 6 types of cations namely: 1-butyl-3-methyl imidazolium [BMIM], 3-methyl-1-propyl pyridinium [MPPy], n-butyl-iso-quinolinium [C4isoQ], 1-butyl-1-methyl-pyrrolidinium [BMPYRO], 1-butyl-1-methyl piperidinium [BMPIP] and Tetra methyl ammonium [TMAm] combined with 40 anions were investigated. ACid data of all cation and anion combinations were used for selectivity, capacity and performance index calculations to evaluate the effectiveness of ILs. Results showed that among the investigated combinations, ILs containing hetero-atomic aromatic cations combined with sterically hindered anion e.g. [C6F18P] is favorable for asphaltene removal at ambient temperature and atmospheric pressure.



中文翻译:

筛选作为绿色油田溶剂的离子液体,以从模拟油中潜在去除沥青质:COSMO-RS模型方法

石油工业在寻找潜在溶剂中寻找沥青质物种时遇到了挑战,这是导致石油管道中动脉阻塞的主要原因,从而导致流量保证问题。近年来,离子液体(ILs)由于其可调节的理化特性而作为绿色油田溶剂受到了广泛的关注。在这项研究中,使用COSMO-RS(类似导体的导体的实际溶剂筛选模型)来筛选IL,以用作沥青质的潜在萃取剂。为了进行基准测试和验证目的,无限稀释时的估计活度系数(AC id)在不同温度下使用3种具有各种有机溶剂的IL(125个数据点),均方根偏差(RMSD)值为0.14,这表明COSMO-RS具有良好的可靠性和预测能力。此后,共有240种IL的不同组合,其中包含6种阳离子,即:1-丁基-3-甲基咪唑鎓[BMIM],3-甲基-1-丙基吡啶鎓[MPPy],丁基-异喹啉鎓[C 4 isoQ ],1-丁基-1-甲基-吡咯烷鎓[BMPYRO],1-丁基-1-甲基哌啶鎓[BMPIP]和四甲基铵[TMAm]与40种阴离子组合进行了研究。AC ID将所有阳离子和阴离子组合的数据用于选择性,容量和性能指标计算,以评估IL的有效性。结果表明,在所研究的组合中,含有杂原子芳香族阳离子与空间受阻阴离子(例如[C 6 F 18 P])结合的ILs在环境温度和大气压下有利于沥青质的去除。

更新日期:2018-01-08
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