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Extractive Distillation Approach to the Removal of Dimethyl Disulfide from Methyl Tert-Butyl Ether: Combined Computational Solvent Screening and Experimental Process Investigation
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-02-26 00:00:00 , DOI: 10.1021/acs.iecr.7b01766 Guo-xiong Zhan 1 , Ben-xian Shen 1 , Hui Sun 1 , Xi Chen 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-02-26 00:00:00 , DOI: 10.1021/acs.iecr.7b01766 Guo-xiong Zhan 1 , Ben-xian Shen 1 , Hui Sun 1 , Xi Chen 1
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Our present work focused on the extractive distillation desulfurization from methyl tert-butyl ether (MTBE). By using dimethyl disulfide (DMDS) as the model compound contained in MTBE, the intermolecular interactions that happen among solvent, DMDS, and MTBE were analyzed and defined, and the interaction energies were calculated by applying density functional theory method. The interactions between solvents and DMDS are found to be van der Waals and weak hydrogen bond forces. The distributions of DMDS in solvents and MTBE also are calculated using dissipative particle dynamics. According to the computational results coupled with batch extractive distillation experiment using constant reflux ratio, dimethyl sulfoxide has the strongest interaction with DMDS and, therefore, exhibits the highest efficiency for DMDS removal. In addition, the reflux ratio-programmed batch extractive distillation (RRPED) process was developed. Under the suitable operation conditions of RRPED process, the sulfur content of product can be reduced from 2000 μg/g to less than 5 μg/g. The RRPED process was observed to achieve the largely enhanced desulfurization efficiency.
中文翻译：
萃取蒸馏法去除甲基叔丁基醚中的二甲基二硫化物：组合计算溶剂筛选和实验过程研究
我们目前的工作集中在甲基叔叔的萃取蒸馏脱硫上丁基醚（MTBE）。以二甲基二硫（DMDS）为模型化合物，MTBE中所含的分子间相互作用被分析和定义，并应用密度泛函理论方法计算了相互作用能。发现溶剂与DMDS之间的相互作用是范德华力和弱的氢键合力。DMDS在溶剂和MTBE中的分布也使用耗散粒子动力学来计算。根据计算结果以及采用恒定回流比的间歇萃取蒸馏实验，二甲亚砜与DMDS的相互作用最强，因此去除DMDS的效率最高。此外，还开发了回流比程序分批萃取蒸馏（RRPED）工艺。在RRPED工艺的合适操作条件下，产品的硫含量可以从2000μg/ g降低到小于5μg/ g。观察到RRPED工艺可大大提高脱硫效率。
更新日期：2018-02-27
中文翻译：
萃取蒸馏法去除甲基叔丁基醚中的二甲基二硫化物：组合计算溶剂筛选和实验过程研究
我们目前的工作集中在甲基叔叔的萃取蒸馏脱硫上丁基醚（MTBE）。以二甲基二硫（DMDS）为模型化合物，MTBE中所含的分子间相互作用被分析和定义，并应用密度泛函理论方法计算了相互作用能。发现溶剂与DMDS之间的相互作用是范德华力和弱的氢键合力。DMDS在溶剂和MTBE中的分布也使用耗散粒子动力学来计算。根据计算结果以及采用恒定回流比的间歇萃取蒸馏实验，二甲亚砜与DMDS的相互作用最强，因此去除DMDS的效率最高。此外，还开发了回流比程序分批萃取蒸馏（RRPED）工艺。在RRPED工艺的合适操作条件下，产品的硫含量可以从2000μg/ g降低到小于5μg/ g。观察到RRPED工艺可大大提高脱硫效率。
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