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alphawei

金虫 (小有名气)

[交流] 【求助】MS中小分子在沸石中擴散之設定 已有6人参与

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?y?MS??????LTA??????w????????????????e????M?U??S??????????????PDMS?????OK??????ZEOLITE???Щ???}??
??1???????^????}?u??????N??LTA?У???????С?
??2????LTA??AMORPHOUS CELL??M?M??PACKING????С?
????????M?б??^???STEP BY STEP????
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alphawei

金虫 (小有名气)

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zh1987hs(金币+2):谢谢 2010-11-23 12:43:22
引用回帖:
Originally posted by 043114076 at 2010-11-23 08:19:50:


能不能告诉是哪篇文献?我很感兴趣它用的是什么力场

Jain Yang Wu et.al,, "molecular simulation of water/alcohol mixtures' adsorption and diffusion in zeolite 4A membrane" J.Phys.Chem.B 113,4267-4274(2009)

力場採用COMPASS
14楼2010-11-23 12:06:33
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ghcacj

荣誉版主 (著名写手)

阿超

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小木虫(金币+0.5):给个红包,谢谢回帖交流
zh1987hs(金币+3):谢谢 2010-11-01 22:19:27
扩散的话应该先做吸附吧,用Sorption中的Fixed loading把一定量的水分子吸附在LTA结构中,然后再做MD计算,就可以了。
2楼2010-10-27 13:21:52
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alphawei

金虫 (小有名气)

?x????s??????????
3楼2010-10-27 17:16:16
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alphawei

金虫 (小有名气)

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zh1987hs(金币+2):鼓励交流~台湾同胞吗? 2010-11-01 22:19:55
?????????s????С?
??1??????SORPTION??K?У?FIXED LOADING??????????????
??2???x???????????????m?????r???????
??3????FORCITE??K??DYNAMIC???
??4????FORCITE??ANALYZE?????????MSD??
????Y??????У???????????īI???????^???Y????
????^???????????????m?r?g?????????????
4楼2010-11-01 21:39:48
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