论文部分内容阅读
本文把适应性广泛的推算无限稀释下活度系数γ~∞的MOSCED和UNIFAC法用于预测色谱保留指数I,对烃类(包括链烷烃、环烷烃、单烯、双烯和芳烃)在非极性固定液上的结果是,MOSCED法522个预测值与实测值的平均偏差为3.3单位,按类别区分的平均偏差均小于5单位(仅双烯-SQ最大为5.1,芳烃-SQ为2.2单位)。UNIFAC129个预测值的平均偏差为8.8单位。鉴于实测值本身也有1—2单位误差,因此,MOSCED法平均3.3单位的偏差可认为是相当成功的。
In this paper, MOSCED and UNIFAC with activity coefficients of γ ~ ∞ under unlimited dilution are used to predict the chromatographic retention index (I). In this paper, the effects of hydrocarbons (including paraffins, cycloalkanes, monoolefins, dienes and aromatics) As a result of the polar fixative, the average deviation of the MOSCED 522 predictions from the measured values was 3.3 units and the average deviation by category was less than 5 units (diene-SQ maximal was 5.1 and aromatic-SQ was 2.2 unit). The average deviation of UNIFAC 129 projections is 8.8 units. Since the measured values themselves have 1-2 unit errors, the average of 3.3 units in the MOSCED method can be considered quite successful.