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Dean_Amy金蟲 (正式寫手)
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| 第一次投文章，收到修稿意見是moderate revision has been requested，但是具體的怎么寫毫無頭緒，又沒有大俠有回復(fù)經(jīng)驗的，分享你們的回信word，我學(xué)習(xí)學(xué)習(xí)~無頭緒啊 |
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liuzhishfd
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2樓2012-10-08 11:56:29
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【答案】應(yīng)助回帖
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Dean_Amy: 金幣+2, ★★★很有幫助 2012-10-09 18:22:49
感謝參與，應(yīng)助指數(shù) +1
Dean_Amy: 金幣+2, ★★★很有幫助 2012-10-09 18:22:49
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Dean_Amy: 金幣+6, ★★★很有幫助 2012-10-09 18:21:56
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Dean_Amy: 金幣+6, ★★★很有幫助 2012-10-09 18:21:56
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Dear Editor and reviewer: Thank you for your letter and for the reviewer’s comments concerning our manuscript entitled “Anisotropic surface energies and adsorption behaviors of scheelite crystal” (COLSUA-D-12-00690). Those comments are valuable and very helpful for revising and improving our paper. We have studied the comments carefully and made corrections accordingly which we hope meet with approval. Revised parts are marked in red in the paper. Here below is our description on corresponding revisions according to the reviewer’s comments. 1. The reviewer’s comment: General & Supplementary Material: The idea to obtain an optimized structure with DFT and then to evaluate the "dynamics" around this minimum with MD is good. However, the local structure of the molecules might differ between the two methods. I would recommend the authors to minimize the final structures obtained with MD back with DFT and discuss briefly the possible discrepancies (if any). This could be performed just if computational time is not an issue, but in any case it would be 'fair' to state it somewhere (I do not expect large differences in the structure). The authors’ Answer: The reviewer’s idea is valuable. However, frankly speaking, the minimizations of the final structures obtained with MD back with DFT require a large amount of computer time since the scheelite/adsorbate system we build has about 400 atoms while the DFT calculations usually perform the system with less than 100 atoms. Therefore, we do not perform the minimization of scheelite/adsorbate system using DFT. But we make a comparison between our results and those reported by Cooper and de Leeuw [9]. They studied the interaction between methanoic acid as a model for a range of longer chain carboxylic acids (such as oleic acid) and (001) scheelite surface by atomistic simulations. The results showed that methanoic aicd interacted with the scheelite surface by attaching by their carbonyl oxygen atom to surface calcium ion at distances ranging from 2.3 to 2.6 Å, while coordinating by its hydrogen atom of hydroxyl group to a surface oxygen atom at 2.6 Å. Our simulation obtained the most stable configuration with a distance of 2.992 Å between carbonyl oxygen atom of oleate and surface calcium ions. It may be tenable to infer that, compared to methanoic acid, the geometric and steric factors of long carbon chain of oleate and the electrostatic repulsion between oxygen ion of oleate and that on the scheelite surface may lead to a slightly larger distance between carbonyl oxygen atom of oleate and surface calcium ions. In addition, we chose UFF to simulate shceelite/adsorbate systems and perform a configuration search since the implementation of UFF in MS Modeling was rigorously tested and the results were in good agreement with previous publications, indicating that UFF was moderately accurate for predicting geometries and conformational energy differences of organic molecules, inorganic and metal complexes. The earlier work by Pradip and Rai demonstrated that UFF could be used to simulate calcium bearing mineral – adsorate systems with reasonable accuracy. The above discussion has already appeared in the section “Geometry optimization of scheelite surface – surfactant complex” in page 8. 2. The reviewer’s comment: typo: page 3 first line: «.,» ==> «.» The authors’ Answer: Corrected accordingly. 3. The reviewer’s comment: page 5, Kai et al. Here citing the supplementary material to show the structure (Tab 1 of supplementary) could be useful to allow the reproducibility of the results. The authors’ Answer: As suggested, the statement of “see Table 1 of the supplementary material available with this article online” was added after Kai et al in page 5. |
10樓2012-10-08 18:51:02
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