In our article we have inadvertently used erroneous values for the calculated pressures, which are generally lower than the correct values. The error does not affect the main results or the conclusions of the study. Figures with the corrected plots are provided below. The Supporting Information, which lists all the numerical values, has also been revised. Additionally, the discussion in the second paragraph of section 3.2 (“IFTs of Binary Mixtures”) has to be modified, since the MD simulations no longer appear to underestimate the interfacial tension (IFT) at the low pressures and temperatures. Rather, due to the correct pressure being higher, the IFT under these conditions now appears higher than the experimental values (corrected Figures 4–6), consistent with the results for the pure components (Figure 3). Our conclusions that the comparison is affected by the computed pressure are valid, but the MD overestimates the pressure, rather than underestimating it. The tendency of the CHARMM force field to give high vapor pressures has been noted previously.(1) Likewise, in section 3.3 (“Vapor and Liquid Phase Densities”) the mention of the systematic underestimation of the IFT at the end of the second paragraph should be disregarded. With the corrected pressure values the computed densities are in a much better agreement with experiments (corrected Figure 7). Figure 4. (Corrected) IFT of the CO₂/n-pentane binary mixture. MD simulation results (open circles), experimental data (solid symbols), and the lines fitted to the parachor model with densities and mole fractions calculated using MD simulations at (a) 296.15, 323.15, and 377.55 K and (b) 312.95 and 344.15 K. Figure 5. (Corrected) IFT of the propane/n-pentane binary mixture. MD simulation results (open circles), experimental data (solid symbols), and the lines fitted to the parachor model with densities and mole fractions calculated using MD at (a) 323.15, 353.15, and 383.15 K, (b) 333.15, 363.15, and 393.15 K, and (c) 343.15, 373.15, and 403.15 K. Figure 6. (Corrected) IFT of the propane/n-hexane binary mixture. MD simulation results (open circles), experimental data (solid symbols), and the lines fitted to the parachor model with densities and mole fractions calculated using MD simulations at (a) 323.15, 363.15, and 393.15 K, (b) 333.15, 373.15, and 403.15 K, and (c) 348.15 and 383.15 K. Figure 7. (Corrected) Vapor and liquid equilibrium phase densities of (a) the CO₂/n-pentane binary system, (b) the propane/n-pentane binary system, and (c) the propane/n-hexane binary system. MD simulation results (symbols) are compared with PC-SAFT EOS results (curves). Figure 11. (Corrected) Surface excess of (a) CO₂ in the CO₂/n-pentane mixture, (b) propane in the propane/n-pentane mixture, and (c) propane in the propane/n-hexane mixture. Circles represent the values computed using IFT and molar fractions obtained from MD simulations; solid lines are second-order polynomial (quadratic) fits to the data to guide the eye. The dashed lines are surface excess values calculated for ideal solutions. The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcb.1c07646.

• Parameters, conditions, and numerical results of the performed MD simulations, temperature dependence of the IFT in equimolar binary systems, and effect of system size and simulation box size on the calculated IFT (PDF)

Parameters, conditions, and numerical results of the performed MD simulations, temperature dependence of the IFT in equimolar binary systems, and effect of system size and simulation box size on the calculated IFT (PDF) Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html. This article references 1 other publications.

中文翻译：

---

更正“CO2/n-戊烷、丙烷/n-戊烷和丙烷/n-己烷二元混合物中汽液平衡的分子动力学模拟”

在我们的文章中，我们无意中使用了错误的计算压力值，这些值通常低于正确值。该错误不影响研究的主要结果或结论。下面提供了带有校正图的数字。列出所有数值的支持信息也已修订。此外，必须修改第 3.2 节（“二元混合物的 IFT”）第二段中的讨论，因为 MD 模拟似乎不再低估低压和低温下的界面张力 (IFT)。相反，由于正确的压力更高，这些条件下的 IFT 现在看起来高于实验值（更正后的图 4-6），与纯组分的结果一致（图 3）。我们得出的比较受计算压力影响的结论是有效的，但 MD 高估了压力，而不是低估了它。CHARMM 力场产生高蒸气压的趋势之前已经注意到。 (1) 同样，在第 3.3 节（“蒸气和液相密度”）中，在第二段末尾提到了对 IFT 的系统性低估应该被忽视。使用修正后的压力值，计算出的密度与实验的一致性更好（修正后的图 7）。3（“蒸气和液相密度”）在第二段末尾提到的 IFT 系统性低估应该被忽略。使用修正后的压力值，计算出的密度与实验的一致性更好（修正后的图 7）。3（“蒸气和液相密度”）在第二段末尾提到的 IFT 系统性低估应该被忽略。使用修正后的压力值，计算出的密度与实验的一致性更好（修正后的图 7）。图 4.（修正）CO ₂ /正戊烷二元混合物的IFT 。MD 模拟结果（空心圆）、实验数据（实心符号）以及拟合到具有密度和摩尔分数的平行线模型的线，该线使用在 (a) 296.15、323.15 和 377.55 K 和 (b) 312.95 和 344.15 处的 MD 模拟计算K. 图 5.（修正）丙烷/正戊烷二元混合物的IFT 。MD 模拟结果（空心圆），实验数据（实心符号），以及拟合到具有密度和摩尔分数的平行线模型的线，在 (a) 323.15, 353.15, 和 383.15 K, (b) 333.15, 363.15,和 393.15 K，以及 (c) 343.15、373.15 和 403.15 K。 图 6.（修正）丙烷/ n 的IFT-己烷二元混合物。MD 模拟结果（空心圆）、实验数据（实心符号）以及拟合到具有密度和摩尔分数的平行线模型的线，该线使用在 (a) 323.15、363.15 和 393.15 K，(b) 333.15、373.15 处的 MD 模拟计算, 和 403.15 K, 和 (c) 348.15 和 383.15 K。 图 7.（修正）气液平衡相密度（a）CO ₂ /正戊烷二元体系，（b）丙烷/正戊烷二元体系系统，及（c）的丙烷/ ñ正己烷二元系统。MD 模拟结果（符号）与 PC-SAFT EOS 结果（曲线）进行了比较。图 11. (更正) CO ₂ / n中 (a) CO _{2 的}表面过量戊烷混合物，在丙烷（b）中丙烷/ Ñ戊烷混合物，并在丙烷/（C）丙烷ñ -己烷混合物。圆圈代表使用 IFT 和从 MD 模拟获得的摩尔分数计算的值；实线是二阶多项式（二次）拟合数据以引导眼睛。虚线是为理想解决方案计算的表面超额值。支持信息可在 https://pubs.acs.org/doi/10.1021/acs.jpcb.1c07646 免费获取。

• 执行的 MD 模拟的参数、条件和数值结果，等摩尔二元系统中 IFT 的温度依赖性，以及系统尺寸和模拟盒尺寸对计算出的 IFT 的影响 (PDF)

所执行的 MD 模拟的参数、条件和数值结果，等摩尔二元系统中 IFT 的温度依赖性，以及系统尺寸和模拟箱尺寸对计算出的 IFT 的影响 (PDF) 大多数电子支持信息文件无需订阅即可获得ACS 网络版。此类文件可以按文章下载用于研究用途（如果相关文章有公共使用许可，则该许可可能允许其他用途）。可以通过 RightsLink 许可系统的请求从 ACS 获得许可用于其他用途：http://pubs.acs.org/page/copyright/permissions.html。本文引用了 1 篇其他出版物。