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???????:

10?: Originally posted by csgt0 at 2013-01-11 17:53:26
????λ?????????????????????????????????????п????????????????Щ????
???????????T?????????????q????p????????????????Q??x???????????????????????Q = (q1*b1*x)/(1 + b1*x) + ( ...

???зN???????@???????X??
?????^???????????

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SAYRG: 金幣+25, ★★★很有幫助, 感謝提供線索！ 2013-01-12 15:48:10
csgt0: 金幣+2, 應(yīng)助指數(shù)+1, 謝謝 2013-01-14 15:06:42

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12樓2013-01-12 02:13:51

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???????:

12?: Originally posted by wyj210 at 2013-01-12 02:13:51
????????????????????????????????????????????????????????????????????1968????飺de Boer, J. H. The Dynamic Character of Adsorption, 2nd ed.; Clarendon Press: Oxford, U.K., 1968.
????Щ ...

??????@????????M???????????????x???]??

???????Щ???P????????????????????????н?B??????????????????????????????????B?????????????x????????????{????????

??????x???c????

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【答案】應(yīng)助回帖

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csgt0: 金幣+1, 謝謝 2013-01-18 11:36:11

問(wèn)題描述的太專業(yè)了，感覺(jué)用1stOpt的SharedModel命令可以很好地解決這種參數(shù)共享問(wèn)題，樓主簡(jiǎn)化下問(wèn)題，給出要擬合的公式（自變量、因變量名、參數(shù)名，各種常數(shù)如R等），對(duì)應(yīng)的數(shù)據(jù)等，盡量不要用自己笨專業(yè)才懂得術(shù)語(yǔ)，這樣才會(huì)有更多的人參與進(jìn)來(lái)。

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14樓2013-01-17 18:02:15

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????^??F[blue]*1[/blue]?????Y???????x[blue]*2[/blue]
??????7,9,10??[blue]*3[/blue]???????īI?c?????
?_??J???????????????M?????????????r???????Щ????l?????????
??????_????????@????????????????x??[red]identifiable[/red]??

?????Dual-Site Langmuri (DSL)???M??????????????????????^???????
???J??????????????l???????

CODE:

1.

?????r?M????l?????????????(Global Fitting with Parameter Sharing)

2. 

q1, b1, q2, b2 ?@Щ?????????????

3.

KH(Ti) = q1*b1(Ti) + q2*b2(Ti)

?????????????KH????????????c???????(1/T)??g?????о????P?S??

???^???w????W?????]?????

?????????KH???t????^????M?????^??????????????@???

KH??Henry??s constant

4. 

?????????b (binding affinity)????????????c???????(1/T)??g?????о????P?S???K???????P?S?@?? E i ??

b1=b10 exp(E1/RT) ;  ln(b1)=ln(b10)+E1/RT (????)

b2=b20 exp(E1/RT) ;  ln(b2)=ln(b20)+E2/RT (????)

5. 

b0 = alpha/(beta((2?mkT)^0.5) exp(E/RT)

????????????D??

?????b0??????????????????????????????

???^????????? alpha beta m k ?????????x???????N?????

6.

b1(T) > b2(T)???@???P?S?????_????

Dual site Langmuir (DSL)

Q = (q1*b1*x)/(1 + b1*x) + (q2*b2*x)/(1 + b2*x) 

????

b1=b10 exp(E1/RT) ;  ln(b1)=ln(b10)+E1/RT 

b2=b20 exp(E1/RT) ;  ln(b2)=ln(b20)+E2/RT 

b1b2=b10b20 exp((E1+E2)/RT) ; ln(b1b2)=ln(b10b20)+(E1+E2)/RT

[red]????????????N??M????^????м????@Щ????l????[/red]

Fig. S11 Experimental data for adsorption of CO2 in ??bare?? CuBTTri.
The continuous solid lines are the single-site Langmuir fits
using the parameters specified in Table S2.

[red]??F???D?c???????c?īI???????????????[/red]

[blue]*1[/blue]
Enhanced carbon dioxide capture upon incorporation of N,N??-dimethylethylenediamine in the metal?Corganic framework CuBTTri
Thomas M. McDonald , Deanna M. D'Alessandro , Rajamani Krishna and Jeffrey R. Long
Chem. Sci., 2011,2, 2022-2028
??????????Y??W???
http://pubs.rsc.org/en/Content/ArticleLanding/2011/SC/c1sc00354b
http://www.rsc.org/suppdata/sc/c1/c1sc00354b/c1sc00354b.pdf

[blue]*2[/blue]
Adsorption of CO, CO2 and CH4 on Cu-BTC and MIL-101 metal organic frameworks:Effect of open metal sites and adsorbate polarity
Pradip Chowdhury a, Samuel Mekala a, Frieder Dreisbach b, Sasidhar Gummaa,⇑
Microporous and Mesoporous Materials 152 (2012) 246?C252
????????W???
http://www.sciencedirect.com/sci ... i/S1387181111005488

[blue]*3[/blue]
http://www.gaoyang168.com/bbs/viewthread.php?tid=5201919&page=1#pid9
http://www.gaoyang168.com/bbs/viewthread.php?tid=5201919&page=1#pid7
http://www.gaoyang168.com/bbs/viewthread.php?tid=5201919&page=1#pid10
[blue]*4[/blue]

MMM.png

MMMT4.png

LM-1.png

LM-2.png

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15樓2013-04-02 21:01:58

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SAYRG

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?????c?x?т?????????}??

1. ??Materials Studio?е?Atom volume & Surface ?????
???????????pore volume(????)?r?????????????????@???
???@?????P???????????Щ?????g?????????
2. ???D?Q???????????????w(??CO2)????~?c?^?????????r???????
pore volume(????)??????????????????w(??CO2????N2)???????????
?????
3. ????N????????~???????D?Q??^??????????
4. ????N???~???????????r??????????????
5. working capacity (?????????????w??r?????Ч????????)????N???
????????????????????M?F????????a???У?

?????@Щ?īI?ь??????c??F????Y???????????????N?????????
???????????????????īI???????Y???ж?????^????????F????
??Y???c?īI??????????????????????????????
????c??Щ?īI????????????

?M????^????????@????????????????????x??
?e?????????f??????????i??????о?С?M?????JACS?l??????????
?????????a???Y??(??8~9?)?Y???????N?????????M????????????
?r?????????w??r???????????
????ǔM??r?Kδ???????????^???????О?
????????????????@?c????????@?e?????????????īI???
?????????^???īI??????f???M????^????Б??????Щ
????l?????]?M???

Strong and Dynamic CO2 Sorption in a Flexible Porous Framework Possessing Guest Chelating Claws
Pei-Qin Liao †, Dong-Dong Zhou †, Ai-Xin Zhu †‡, Lu Jiang †, Rui-Biao Lin †, Jie-Peng Zhang *†, and Xiao-Ming Chen †
J. Am. Chem. Soc., 2012, 134 (42), pp 17380?C17383
????
http://pubs.acs.org/doi/abs/10.1021/ja3073512
?a???Y??
http://pubs.acs.org/doi/suppl/10.1021/ja3073512/suppl_file/ja3073512_si_001.pdf

???????????????????????b?M????w(??Origin)????????r??
?M????^????????????????l?????????J?鑪??????????
???????c??
?????Dual site Langmuir (DSL)??????

CODE:

1. Global fitting with parameter sharing 

    ??r?M????l??????????????@Щ????????????????g??????

    10 K????5 K ?????á?????????2?l??3?l??5?l?????????á?

2. ???????????????(?}????????????^??????^????????)

3. bi(Tn) > bi(Tn+1), Tn < Tn+1

4. bA(Tn) > bB(Tn)

CODE:

Dual site Langmuir (DSL)

Q(T) = (QA*bB(T)*p) / (1 + bB(T)*p)

        + (QB*bB(T)*p) / (1 + bB(T)*p) 

bA(T) = bA0(T) exp(EA / RT)  ln(bA(T)) = ln(bA0) + EA/RT

bB(T) = bB0(T) exp(EB / RT)   ln(bB(T)) = ln(bB0) + EB/RT

bA(T)bB(T) = bA0(T)bB0(T) exp(( EA + EB ) / RT)

ln (bA(T)bB(T)) = ln(bA0(T)bB0(T))+ ( EA + EB ) / RT

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16樓2013-04-18 15:19:54

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SAYRG

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???????:

???·?????īI?e?^?????f?????^?????????^??????M??????c?^???(?????a???Y???4~12???B?Y??t??????·???)
???????īI?c?????????w?{??????????????

*1
High-Throughput Analytical Model to Evaluate Materials for Temperature Swing Adsorption Processes
Adv. Mater. 2013
Article first published online: 25 APR 2013
Julian P. Sculley, Wolfgang M. Verdegaal, Weigang Lu, Mario Wriedt, Hong-Cai Zhou*
????a???Y????B?Y
http://onlinelibrary.wiley.com/d ... .201204695/suppinfo

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17樓2013-05-07 16:27:42

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受益匪淺，學(xué)習(xí)了！

弱弱若一個(gè)問(wèn)題，吸附過(guò)程，特別是物理吸附，q1,q2不應(yīng)該和溫度相關(guān)么？我以前一直以為，溫度越高，理論的最大吸附量會(huì)降低。。

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