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Correction to “First-Principles Calculation of the Cross Second Virial Coefficient and the Dilute Gas Shear Viscosity, Thermal Conductivity, and Binary Diffusion Coefficient of the (H2O + N2) System”
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2020-03-23 , DOI: 10.1021/acs.jced.0c00248
Robert Hellmann

Due to a programming error, the values for the semiclassical cross second virial coefficient B12QFH listed in Table 2 of the original article are erroneous. This also affects the uncertainties U(B12QFH) given in the table. A corrected version of the full table is provided below. The changes are well within the stated uncertainties and only significant at the lowest temperatures. It is not deemed necessary to provide corrected versions of the affected Figures 4 and 5 because the conclusions drawn from the two figures remain unchanged. As a consequence of the revision of the semiclassical values, the sentence “The classical values deviate from the semiclassical ones by −10.1 cm3 mol–1 at 150 K, by −0.89 cm3 mol–1 at 300 K, and by −0.015 cm3 mol–1 at 2000 K” at the end of the first paragraph of Section 4.1 is corrected to “The classical values deviate from the semiclassical ones by −10.8 cm3 mol–1 at 150 K, by −1.00 cm3 mol–1 at 300 K, and by −0.020 cm3 mol–1 at 2000 K.” The correlation for the cross second virial coefficient proposed in the original article, eq 9, was refitted to the corrected values and now reads(9)where T* = T/(100 K). The extrapolation behavior of the revised correlation is very similar to that of the original one. Therefore, Figure 12 of the original article, which depicts the extrapolation behavior, does not need to be redrawn. This article has not yet been cited by other publications.

中文翻译:

对“(H 2 O + N 2)系统的交叉第二范式系数和稀气体剪切粘度,导热系数和二元扩散系数的第一性原理计算”的修正

由于编程错误,原始文章表2中列出的半经典十字第二维里系数B 12 QFH的值是错误的。这也影响表中给出的不确定度UB 12 QFH)。下面提供了完整表格的更正版本。这些变化完全在规定的不确定性之内,并且仅在最低温度下才显着。不必提供受影响的图4和5的正确版本,因为从这两个图得出的结论保持不变。由于修改了半经典值,句子“古典值与半经典值相差-10.1 cm 3 mol-1,在150 K,由-0.89厘米3摩尔-1,在300 K,并且通过-0.015厘米3摩尔-1,在2000 K”在第4.1节的第一段被校正到的末尾“的经典值偏离半经典的在150 K时为−10.8 cm 3 mol –1,在300 K时为−1.00 cm 3 mol –1,在2000 K时为−0.020 cm 3 mol –1。将原始文章(等式9)中提出的交叉第二维里系数的相关性重新拟合为校正后的值,现在读取为(9),其中T * = T/(100 K)。修正的相关性的外推行为与原始的非常相似。因此,原始文章的图12描述了外推行为,不需要重绘。本文尚未被其他出版物引用。
更新日期:2020-04-24
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