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yjcmwgk禁蟲 (文壇精英)
密度泛函·小卒
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[交流]
wiley剛發(fā)表的一篇報(bào)道《觸覺量子化學(xué)》 已有10人參與
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http://www.chemistryviews.org/de ... ules_Reactions.html wiley剛發(fā)表的一篇報(bào)道《觸覺量子化學(xué)》 小卒翻譯，原發(fā)于量子化學(xué)版，區(qū)長大人說咱們版也歡迎 呵呵 The human being learns best by haptic sensing. This means by touching something and feeling its size, contour, surface texture, weight, etc. Small children start to explore their surrounding like this. Experiencing chemical reactions in this way would bring enormous advantages. 人類最好的學(xué)習(xí)方式是觸覺，也就是通過觸覺來感受物體的形狀、大小、表面質(zhì)地、重量等等。嬰兒就是通過這種方式來探索他們周圍的環(huán)境的。如果用這種學(xué)習(xí)方式來探索化學(xué)反應(yīng)，將會(huì)帶來無與倫比的優(yōu)勢。 What would it be like if you could feel what happens to a molecule when it slowly moves closer to another one? Imagine you scribble a chemical reaction on a piece of paper to find out a new reaction pathway or to comprehend an existing one. Imagine that by doing so you do not only have to rely on your chemical knowledge and intuition, but also get exact feedback on the forces which work on each atom in a molecule just by moving your pen on the paper. Synthesis of new molecules and learning about reaction pathways would become easy, intuitive, and even more fun to learn and play around with. 假如說，你能感覺到的分子要做什么，你會(huì)怎樣做呢？當(dāng)你看著它慢慢地向另一個(gè)分子移動(dòng)的時(shí)候，你覺得將會(huì)發(fā)生什么？試想一下，當(dāng)你在紙上寫下一個(gè)化學(xué)反應(yīng)，或者你用它來尋找新的反應(yīng)途徑，或者你用它來理解現(xiàn)有的反應(yīng)途徑。如果采用這種觸覺學(xué)習(xí)方式，你將不僅依靠你的化學(xué)知識和化學(xué)直覺，同時(shí)也能即時(shí)地得到分子中每個(gè)原子的受力，而獲得這一切信息只需要在紙上移動(dòng)你的筆尖。這樣一來，合成新的分子和反應(yīng)途徑的學(xué)習(xí)將會(huì)變得簡單，直觀，有趣。 This is not some kind of fancy science fiction idea for chemists, but a matter of actual research. Professor Markus Reiher, ETH Zurich, Switzerland, and his team work on what they call haptic quantum chemistry. 這不是花哨的范特西，也不是化學(xué)科幻。這就是瑞士蘇黎世聯(lián)邦理工學(xué)院教授Markus Reiher和他的團(tuán)隊(duì)工作正在研究的所謂觸覺量子化學(xué)。 Haptic technology or haptics denotes the tactile feedback of a force or vibration to the user through a computer device. Haptic devices today already add the sense of touch and three-dimensional navigation to a broad range of applications, e.g., for medical training simulations, remote control of repair robots, or games. 觸覺技術(shù)，或成為觸覺表示，是通過一個(gè)計(jì)算機(jī)裝置來感應(yīng)用戶的用力或振動(dòng)的觸覺反饋機(jī)制。今天的觸覺設(shè)備已經(jīng)得到了廣泛的應(yīng)用，例如醫(yī)療模擬訓(xùn)練，維修機(jī)器人的遠(yuǎn)程控制，游戲的觸摸感，三維導(dǎo)航等。 In Markus Reiher's approach, you hold a pen of a haptic device in your hand. With this you move one molecule towards another. The resulting attractive and repulsive forces are calculated quantum mechanically and fed back to the device. This then moves the pen in your hand accordingly. By this you can sense what a preferred path for the reaction is and get a feeling for the reaction. 在Markus Reiher的方法中，你手中握著一個(gè)筆式的觸覺設(shè)備。當(dāng)你把一個(gè)分子移向另一個(gè)分子的時(shí)候，該設(shè)備將會(huì)把你的移動(dòng)反饋給計(jì)算機(jī)。計(jì)算機(jī)立即計(jì)算此時(shí)的吸引力或排斥力，這種力的計(jì)算將會(huì)讓你感覺到一個(gè)優(yōu)先的反應(yīng)路徑應(yīng)該是什么。 The problem still to be solved is that the forces have to be calculated fast. The device needs a new force update every 100 ms to react in real-time. At the moment it is impossible to achieve this extremely fast calculation speed. However, according to Markus Reiher and Moritz Haag this will be possible in the near future. 仍然有待解決的問題是，作用力須被快速計(jì)算。這種感應(yīng)設(shè)備需要每隔100毫秒就更新一次力的實(shí)時(shí)作用，這是目前無法達(dá)到的。然而，在Markus Reiher和Moritz Haag看來，在不久的將來這個(gè)困難就能被克服。 They expect single-determinant models like Hartree–Fock theory and, most importantly, density functional theory (DFT) to be the best candidates for quantitative real-time reactivity exploration. Also the number of basis functions needs to be as small as possible. As many chemical reactions are rather local, they usually involve only a limited number of atoms. This means models of about 200 or even less atoms embedded in a suitable environment are sufficient. As high accuracy does not need to be the main goal, comparatively small basis sets can be used. 他們寄希望于單行列式模型，如HF理論和密度泛函理論（尤其是后者）�；瘮�(shù)的數(shù)量也應(yīng)該盡量小。因?yàn)榛瘜W(xué)反應(yīng)往往十分局域化，通常只涉及少數(shù)原子，這樣就意味著只要嵌入在合適的環(huán)境中，200個(gè)原子以下的簡單模型也是足夠準(zhǔn)確地。因?yàn)楦呔扔?jì)算不是該類問題的目標(biāo)，所以選用小基組是可行的。 http://www.chemistryviews.org/de ... ules_Reactions.html wiley剛發(fā)表的一篇報(bào)道《觸覺量子化學(xué)》。其實(shí)這可是我多年的愿望啊。  我試著翻譯了一下。大家指正下  |
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