Growing crystals by design: general discussion
Growing crystals by design: general discussion
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通过设计生长晶体：一般讨论
DOI：
10.1039/d2fd90022j
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发表时间：
2022
影响因子：
3.4
通讯作者：
Hewson, Connor
中科院分区：
文献类型：
--
作者：
Anderson, Michael;Bennett, Matthew;Cedeno, Ruel;Dudek, Marta K.;Fichthorn, Kristen;Finney, Aaron R.;Ford, Ian;Freeman, Colin;Hare, Alan;Hewson, Connor
孙文豪开始讨论克里斯汀·菲希索恩的论文：克里斯汀，我真的很喜欢阅读你的论文（https：//doi. org/10.1039/d1fd00091h）。对我来说，它提出了一个理论途径来计算动力学武尔夫形状，这是不一样的热力学武尔夫形状。不幸的是，正如你所展示的，你的计算是非常昂贵的。我想知道是否有什么方法或更快的方法来达到一个动力学武尔夫形状，也许从DFT计算参数？Kristen Fichthorn回答说：动力学是如此依赖系统。我不确定有一个简单的通用方法来处理动力学武尔夫形状。在这项工作中，我们使用DFT可计算的参数来获得线性小面生长率（尽管我们在当前的论文中没有明确提到这一点，但我们在过去提到过1，2）。这可能需要相当大的计算费用。有更快的路吗？在过去的研究中，我们可以表明（在实验的支持下），这是一种情况，即一个方面是完全覆盖的自组装单层的封盖剂，而其他主要方面存在于生长过程中没有相同的溶液相化学势的表面活性剂。从那里，我们可以得出结论，溶液相离子吸附只发生在一个方面，但不是在其他方面，导致某些实验观察到的动力学形状。3，4这些DFT计算相对容易，但结果不是"自动"的。
Wenhao Sun opened the discussion of the paper by Kristen Fichthorn: Kristen, I really enjoyed reading your paper (https://doi. org/10.1039/d1fd00091h). To me, it suggests a theoretical pathway to computing the kinetic Wulff shape, which o en is not the same as the thermodynamic Wulff shape. Unfortunately, as you show, your calculation is very expensive. I’m wondering if there are any heuristics or faster ways to reach a kinetic Wulff shape, perhaps from DFT-computable parameters?Kristen Fichthorn responded: Kinetics is so system-dependent. I’m not certain there is an easy universal approach to the kinetic Wulff shape. In this work, we used DFT-computable parameters to get at linear-facet growth rates (though we did not explicitly mention this in the current paper, we did mention it in the past1, 2). This could be done with considerable computational expense. Is there a faster way? In a past study, we could show (with the support of experiments) that it was the case that one facet was completely covered by a self-assembled monolayer of capping agent, while the other major facet present during growth did not have surfactant for the same solution-phase chemical potential. From there, we could conclude that solution-phase ion adsorption occurred only on the one facet, but not on the other, leading to certain experimentally observed kinetic shapes. 3, 4 These DFT calculations were relatively easy, but the result was not “automatic”.