Critical properties of lower temperature fractions of Shenhua coal liquefaction oil
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摘要: 引入Aspen Plus软件,用COALLIQ模块计算得到神华煤液化油300℃以前8个窄馏分的临界温度、临界压力、临界体积。同时利用MXXC基团贡献法,以GCMS数据为基准对8个馏分的临界性质进行验证计算。结果表明,计算结果与利用化学结构法测定的基本一致。随馏出温度的提高,馏分临界温度逐渐升高,临界压力先升高再降低,临界体积先减小后增大,转折点出现在180℃~200℃馏分段。通过对化合物的结构分析表明,馏分中大量极性化合物的富集是造成计算数据点转折及跳跃的原因。为验证两种计算方法的一致性,引入斯米尔切诺夫统计检验法进行分析。结果表明,两种方法计算结果的总体分布函数在95%的置信区间内一致,表明对于计算临界性质,Aspen Plus计算方法可以代替基团贡献法估算法。此外,Aspen软件计算简便,其结果可为煤液化反应器的放大及过程优化直接引用。
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关键词:
- 煤液化油 /
- 临界性质 /
- Aspen Plus软件 /
- 基团贡献法 /
- 斯米尔切诺夫检验法
Abstract: It is necessary to learn the thermodynamic properties of coalliquefaction oil (CLO) for the liquefaction process design and operation. The software package Aspen Plus was employed to calculate the eight fractions collected at different distillation temperatures lower than 300℃ from Shenhua coal liquefaction oil by the coalliquid module. Meanwhile, the Group Contribution Method (MXXC) was used as a comparable method to acquire the critical data that are validated by the GCMS data. The Aspen Plus calculation results show that the fraction's critical temperature increases with the increasing of the distillation temperature. And the critical pressure grows in the light molecular parts of CLO and then has an inflexion point at 180℃ ~ 200℃. On this turning point it has a great amount of polar compounds detected by GCMS. To assess the consistency of these two methods, the nonparametric test, Smirnove test, was applied to evaluate the cumulative distribution function. The statistic result indicates that the two methods have a same distribution function in the range of 95 percent confidence interval. This means that the critical data calculated from Aspen software could substitute the Group Contribution Method in computing the critical properties of the CLO fractions.-
Key words:
- coal liquefaction oil fractions /
- critical properties /
- Aspen Plus /
- group contribution /
- smirnove test
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