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Correction to "On the Colloidal Stability of Apolar Nanoparticles: The Role of Ligand Length".
Langmuir ( IF 3.7 ) Pub Date : 2020-09-03 , DOI: 10.1021/acs.langmuir.0c02478
Debora Monego , Thomas Kister , Nicholas Kirkwood , Paul Mulvaney , Asaph Widmer-Cooper , Tobias Kraus

While preparing another manuscript, we found an error in the code used to calculate the average dihedral angle of the ligands given in Figures 1e, 2b, and 3e in the main manuscript and Figure 7b in the Supporting Information. Some solvent molecules were included in the analysis resulting in average dihedral angles that were too small. Additionally, the data set used to calculate the average dihedral angles of SC18 ligands coating 8.3 nm Au NPs was from a not fully equilibrated simulation. We have redone this analysis, and the corrected figures are shown below. The simulation snapshot of 8.3 nm Au-SC18 at low temperature (last NP in the bottom row of Figure 1d) now shows the typical clustering of the ligands, being consistent with what was observed for the other ligand lengths. The state of the high-temperature disordered shell did not change. There are also some small quantitative changes in the average dihedral angles, but they do not affect the conclusions reached in the article. Figure 1. (d) Molecular dynamics simulation snapshots at Tagglo (top row) and −28 °C (bottom row) and (e) the average dihedral angle of the ligands, demonstrating that, regardless of the ligand length, 8.3 nm AuNPs agglomerate before the ligands order. (The experimental agglomeration temperatures are indicated by large crossed symbols.) Figure 2. (b) Degree of ordering at different temperatures as quantified by the average dihedral angle of the ligands. Tagglo, indicated by the large crossed symbols, corresponds to the experimental agglomeration temperature for 6 nm AuNPs dispersed in heptane.35 See the original article for references. Figure 3. (e) Average dihedral angle of the ligands. Comparison with the experimental agglomeration temperatures, indicated by large crossed symbols, shows that the particles agglomerate after the ligands order. Figure 7. (b) Average dihedral angle for the ligands. The transition from less to more ordered is broader and shifted down by approximately 40 °C compared to when the surface coverage is 5.5 nm–2. This article has not yet been cited by other publications. Figure 1. (d) Molecular dynamics simulation snapshots at Tagglo (top row) and −28 °C (bottom row) and (e) the average dihedral angle of the ligands, demonstrating that, regardless of the ligand length, 8.3 nm AuNPs agglomerate before the ligands order. (The experimental agglomeration temperatures are indicated by large crossed symbols.) Figure 2. (b) Degree of ordering at different temperatures as quantified by the average dihedral angle of the ligands. Tagglo, indicated by the large crossed symbols, corresponds to the experimental agglomeration temperature for 6 nm AuNPs dispersed in heptane.35 See the original article for references. Figure 3. (e) Average dihedral angle of the ligands. Comparison with the experimental agglomeration temperatures, indicated by large crossed symbols, shows that the particles agglomerate after the ligands order. Figure 7. (b) Average dihedral angle for the ligands. The transition from less to more ordered is broader and shifted down by approximately 40 °C compared to when the surface coverage is 5.5 nm–2.

中文翻译:

对“关于非极性纳米粒子的胶体稳定性:配体长度的作用”的更正。

在准备另一份手稿时,我们发现在用于计算主要手稿中的图1e,2b和3e以及在“支持信息”中的图7b中给出的配体的平均二面角的代码中存在错误。分析中包含一些溶剂分子,导致平均二面角太小。另外,用于计算涂覆8.3 nm Au NPs的SC 18配体的平均二面角的数据集来自一个未完全平衡的模拟。我们已重做此分析,更正后的数字如下所示。8.3 nm Au-SC 18的仿真快照现在在低温下(图1d底部的最后一个NP)显示了配体的典型聚集,与其他配体长度所观察到的一致。高温无序壳的状态没有改变。平均二面角也有一些小的定量变化,但它们不影响本文得出的结论。图1.(d)T agglo的分子动力学模拟快照(上排)和-28°C(下排),以及(e)配体的平均二面角,表明无论配体长度如何,在配体订购之前,8.3 nm AuNP都会发生团聚。(实验团聚温度用大的叉号表示。)图2.(b)在不同温度下的有序度,通过配体的平均二面角来定量。T agglo,用大的交叉符号表示,对应于分散在庚烷中的6 nm AuNP的实验团聚温度。35请参阅原始文章以获取参考。图3.(e)配体的平均二面角。与实验附聚温度的比较(用大的斜线符号表示)表明,颗粒按配体顺序聚集。图7.(b)配体的平均二面角。与表面覆盖范围为5.5 nm –2相比,从较少到较多有序的过渡范围更广,向下偏移约40°C 。本文尚未被其他出版物引用。图1.(d)T agglo的分子动力学模拟快照(上排)和-28°C(下排),以及(e)配体的平均二面角,表明无论配体长度如何,在配体订购之前,8.3 nm AuNP都会发生团聚。(实验团聚温度用大的叉号表示。)图2.(b)在不同温度下的有序度,通过配体的平均二面角来定量。T agglo,用大的交叉符号表示,对应于分散在庚烷中的6 nm AuNP的实验团聚温度。35请参阅原始文章以获取参考。图3.(e)配体的平均二面角。与实验附聚温度的比较(用大的斜线符号表示)表明,颗粒按配体顺序聚集。图7.(b)配体的平均二面角。与表面覆盖范围为5.5 nm –2相比,从较少到较多有序的过渡范围更广,向下偏移约40°C 。
更新日期:2020-09-15
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