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小木虫论坛-学术科研互动平台 » 计算模拟区 » 计算模拟 » 使用DSLF拟合吸附等溫線時，怎麼樣才能讓得到的參數為identifiable(參數估計值唯一)
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SAYRG

金虫 (小有名气)
送鲜花一朵
???????:
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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11楼2013-01-11 18:07:56
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wyj210

禁虫 (小有名气)
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
SAYRG: 金币+25, ★★★很有帮助, 感謝提供線索！ 2013-01-12 15:48:10
csgt0: 金币+2, 应助指数+1, 谢谢 2013-01-14 15:06:42
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SAYRG
12楼2013-01-12 02:13:51
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SAYRG

金虫 (小有名气)
送鲜花一朵
???????:
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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13楼2013-01-12 15:56:10
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dingd

铁杆木虫 (职业作家)

【答案】应助回帖

★
csgt0: 金币+1, 谢谢 2013-01-18 11:36:11
问题描述的太专业了，感觉用1stOpt的SharedModel命令可以很好地解决这种参数共享问题，楼主简化下问题，给出要拟合的公式（自变量、因变量名、参数名，各种常数如R等），对应的数据等，尽量不要用自己笨专业才懂得术语，这样才会有更多的人参与进来。
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14楼2013-01-17 18:02:15
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SAYRG

金虫 (小有名气)
????^??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://muchong.com/bbs/viewthread.php?tid=5201919&page=1#pid9
http://muchong.com/bbs/viewthread.php?tid=5201919&page=1#pid7
http://muchong.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楼2013-04-02 21:01:58
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SAYRG

金虫 (小有名气)
?????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楼2013-04-18 15:19:54
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SAYRG

金虫 (小有名气)
???????:
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 ...

???·?????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楼2013-05-07 16:27:42
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greaterwei

新虫 (正式写手)
受益匪浅，学习了！

弱弱若一个问题，吸附过程，特别是物理吸附，q1,q2不应该和温度相关么？我以前一直以为，温度越高，理论的最大吸附量会降低。。
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18楼2018-10-28 11:56:45
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