Nag Shubhadeep, Subramanian Yashonath
Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, India.
J Comput Chem. 2022 Apr 15;43(10):660-673. doi: 10.1002/jcc.26824. Epub 2022 Feb 28.
A recently proposed method based on Levitation and Blow torch effects, is employed here to see if it can separate a mixture of neopentane and n-hexane. The results show that the mixture can be separated with a hot zone temperature of just 40 K above the ambient temperature, 300 K. The two components are found to accumulate at the two extreme ends of the zeolite column. The computed separation factor is in the range of 10 -10 (as compared to 10 for existing separation methods). The energy expense for the separation is significantly smaller than for existing separation methods by several orders of magnitude. Transport (D ), self (D ), and distinct diffusivities (D ) of the mixture were computed. The contribution of distinct diffusivity to the transport diffusivity is 70% as compared to 10%-30% seen in other separation methods and is larger by 2.3 times as compared to the self-diffusivity.
本文采用了一种最近提出的基于悬浮和喷灯效应的方法,以探究其是否能够分离新戊烷和正己烷的混合物。结果表明,只需将热区温度设置为比环境温度300K高40K,就能实现该混合物的分离。发现这两种组分在沸石柱的两个极端位置积聚。计算得到的分离因子在10 - 10范围内(现有分离方法的分离因子为10)。该分离过程的能量消耗比现有分离方法小几个数量级。计算了混合物的传输扩散系数(D )、自扩散系数(D )和互扩散系数(D )。与其他分离方法中互扩散系数对传输扩散系数的贡献为10% - 30%相比,该混合物中互扩散系数对传输扩散系数的贡献为70%,且比自扩散系数大2.3倍。