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小木虫论坛-学术科研互动平台 » 化学化工区 » 分析 » 数据分析 » 怎麼確保DSLF或DSL參數估計值是唯一的？
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SAYRG

金虫 (小有名气)

[求助] 怎麼確保DSLF或DSL參數估計值是唯一的？

?????Dual site Langmuir-Freundlich (DSLF)??????????M??
????????298 K ????????w??????????????????
?????DSLF?????????Щ????? Q=qm1+qm2?????
??Q=10????qm1??qm2?????к??N?M???????9+1??8+2??7+3......???
?????Dual site Langmuir (DSL) ?? Langmuir-Freundlich (LF)?r??????
?ЙC?????l?????????r??
??????f?п?????к??M???????????????M??ú???
????????????Ψ?????identifiable??

????????Origin??1stOpt?M????????????
?????????????????????w??????@???????????
????????????DSL??DSLF??LF?M?ДM???????????
???????????????????K??????????M???r??
????????????????0??????????????l?????
????????????Ⅲ????????Ψ?????identifiable??

??????J??????@Щ???M?????????????@?????
?K???????????????н??????????????@?N???ζ????
?e?^???????????t???????

?????????Щ??????????·????
1. ???е?????????0
2. ?? Single site??????e??b=b0 exp(E/RT) ;  ln(b)=ln(b0)+E/RT
    E????????????????????w????w??r???????????(zero-coverage isosteric heat of gas adsorption)??
    ?? Dual site??????e??
    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
    E1+E2????????????????????w????w??r???????????(zero-coverage isosteric heat of gas adsorption)??
    E1??E2???????N??????
3. q ???? q1, q2????????S??????????????
    a. q1, q2????????????????????????????N???
    b. ?????M???^??????q1, q2????????????M????^Global fitting?????

LF
Q = (q*b*x^n)/(1 + b*x^n)
??
Q = (q*b*x^(1/n))/(1 + b*x^(1/n))

b=b0 exp(E/RT) ;  ln(b)=ln(b0)+E/RT

DSLF
Q = (qm1*b1*x^n1)/(1 + b1*x^n1) + (qm2*b2*x^n2)/(1 + b2*x^n2)
??
Q = (qm1*b1*x^(1/n1))/(1 + b1*x^(1/n1)) + (qm2*b2*x^(1/n2))/(1 + b2*x^(1/n2))

    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

DSL
Q = (qm1*b1*x)/(1 + b1*x) + (qm2*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

[ Last edited by SAYRG on 2012-11-22 at 17:17 ]
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1楼 2012-11-20 21:00:00
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SAYRG

金虫 (小有名气)
SAYRG: 回帖置顶 2013-01-03 17:53:29
??????Л]???????*1???е?????M??????
???J???@?N?????????(?????·??????D**)???U????????????????????????x?????????????????????Ψ???(identifiable)??
?????????????S????????????????????d?????????ΔM?????????????????????Origin????1stOpt?e??????????????M??????????????????]?@?N???Ρ?
?????????????????????????o?????c?c???h??
**???*1?a???Y???е?Fig. S10.???Table. S6.




*1
Mason, J.A., Sumida, K., Herm, Z.R., Krishna, R., Long, J.R., Evaluating Metal-Organic Frameworks for Post-Combustion Carbon Dioxide Capture via Temperature Swing Adsorption, Energy Environ. Sci. 4 (2011) 3030-3040.
???????W?
http://pubs.rsc.org/en/Content/ArticleLanding/2011/EE/C1EE01720A
???????n?B?Y
http://www.science.uva.nl/resear ... EnvironSci_2011.pdf
?a???Y?????dλ??
http://www.rsc.org/suppdata/ee/c1/c1ee01720a/c1ee01720a.pdf
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3楼2013-01-03 17:49:37
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普通回帖

SAYRG

金虫 (小有名气)
希望對於這方面擬合有經驗或是熟稔的人能給予提點與建議！
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2楼2012-11-22 17:19:50
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SAYRG

金虫 (小有名气)
???????:
3?: Originally posted by SAYRG at 2013-01-03 17:49:37
??????Л]???????*1???е?????M??????
???J???@?N?????????(?????·??????D**)???U????????????????????????x???????????????????Ψ???(identifiable)??
?????????????S??????????????????? ...

Krishna Group List of Publications
http://www.science.uva.nl/research/cr/pdf/

*2
Xiang, S.C., He, Y., Zhang, Z., Wu, H., Zhou, W., Krishna, R., Chen, B., Microporous Metal-Organic Framework with Potential for Carbon Dioxide Capture at Ambient Conditions, Nature Communications 3: 954 http://dx.doi.org/doi:10.1038/ncomms1956 (2012)
?????c?a???Y??????????B?Y???d
http://www.science.uva.nl/resear ... ons_3_954(2012).pdf
*3
He, Y., Zhang, Z., Xiang, S., Fronczek, F.R., Krishna, R., Chen B., A robust doubly interpenetrated metal-organic framework constructed from a novel aromatic tricarboxylate for highly selective separation of small hydrocarbons, Chem. Commun. 48 (2012) 6493-6495.
?????c?a???Y??????????B?Y???d
http://www.science.uva.nl/resear ... mmn_2012_withSI.pdf
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4楼2013-01-04 20:01:17
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SAYRG

金虫 (小有名气)
希望對於這方面擬合有經驗或是熟稔的人能給予提點與建議！
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5楼2013-01-06 15:23:17
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SAYRG

金虫 (小有名气)
???????:
3?: Originally posted by SAYRG at 2013-01-03 17:49:37
??????Л]???????*1???е?????M??????
???J???@?N?????????(?????·??????D**)???U????????????????????????x???????????????????Ψ???(identifiable)??
?????????????S??????????????????? ...

??????x*1-1~3???Krishna Group*2?e?c???????P???īI???X??????????l??????????????????M??Global fitting(Global fitting with Parameter Sharing)*3????J??Dual site Langmuir-Freundlich (DSLF)??Dual site Langmuir (DSL)??Langmuir-Freundlich (LF) ......??????????е?Ei ??K??????????????(??Virial method??Clausius-Clapeyron method)??????????y????Global fitting??????S???@???
?????н?D?ccode?^?K??

????y?????M???^?????Global fitting?????????????0??E1>E2(in dual-site model)??
??????в????????????????DSLF?r??ni?@?????????????????????

*1-1?????е?D2

*1-1?????е?D3????D?D?f??t???????????

*1-1?????3034??P???????????????????t???????????

*1-1?a???Y???е??S6?cS2?????t???????????@??????c*1-1?????е?D4?t????^????????????
?????t???????????

?????t???????????

?????t???????????

*4?????Y???е?DS8?????t????????????????????????????е?Ei ?K????Virial method ?????


*1-1
Mason, J.A., Sumida, K., Herm, Z.R., Krishna, R., Long, J.R., Evaluating Metal-Organic Frameworks for Post-Combustion Carbon Dioxide Capture via Temperature Swing Adsorption, Energy Environ. Sci. 4 (2011) 3030-3040.
???????W?
http://pubs.rsc.org/en/Content/ArticleLanding/2011/EE/C1EE01720A
???????n?B?Y
http://www.science.uva.nl/research/cr/pdf/Mason_EnergyEnvironSci_2011.pdf
?a???Y?????dλ??
http://www.rsc.org/suppdata/ee/c1/c1ee01720a/c1ee01720a.pdf
*1-2
Xiang, S.C., He, Y., Zhang, Z., Wu, H., Zhou, W., Krishna, R., Chen, B., Microporous Metal-Organic Framework with Potential for Carbon Dioxide Capture at Ambient Conditions, Nature Communications 3: 954 http://dx.doi.org/doi:10.1038/ncomms1956 (2012)
?????c?a???Y??????????B?Y???d
http://www.science.uva.nl/research/cr/pdf/Xiang_NatureCommunications_3_954(2012).pdf
*1-3
He, Y., Zhang, Z., Xiang, S., Fronczek, F.R., Krishna, R., Chen B., A robust doubly interpenetrated metal-organic framework constructed from a novel aromatic tricarboxylate for highly selective separation of small hydrocarbons, Chem. Commun. 48 (2012) 6493-6495.
?????c?a???Y??????????B?Y???d
http://www.science.uva.nl/research/cr/pdf/He_ChemCommn_2012_withSI.pdf
*2
Krishna Group
http://www.science.uva.nl/research/cr/pdf/
*3
Global Fitting with Parameter Sharing
In Origin
http://www.originlab.com/index.aspx?go=Products/Origin/DataAnalysis/CurveFitting/GlobalFitting
http://www.originlab.com/www/helponline/Origin/en/mergedProjects/Tutorial/Tutorial/Global_Fitting.html
http://www.originlab.com/www/helponline/Origin/en/UserGuide/Global_fitting_with_parameter_sharing.html
http://www.originlab.com/index.aspx?go=Products/Origin/DataAnalysis/CurveFitting/GlobalFitting&pid=1175
In 1stOpt
????????????27~28?
1stOpt??????
*4
Mcdonald, T.M., D'Alessandro, D.M., Krishna, R., Long, J.R., Enhanced carbon dioxide capture upon incorporation of N,N?- dimethylethylenediamine in the metal-organic framework CuBTTri, Chemical Science, 2 (2011) 2022-2028
????
http://www.science.uva.nl/research/cr/pdf/McDonald_ChemicalScience_2001.pdf
?a???Y??
http://www.rsc.org/suppdata/sc/c1/c1sc00354b/c1sc00354b.pdf
CODE:
Dual site Langmuir-Freundlich (DSLF)
Q = (q1*b1*x^n1)/(1 + b1*x^n1) + (q2*b2*x^n2)/(1 + b2*x^n2)
??
Q = (q1*b1*x^(1/n1))/(1 + b1*x^(1/n1)) + (q2*b2*x^(1/n2))/(1 + b2*x^(1/n2))
????
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

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

Langmuir-Freundlich (LF)
Q = (q*b*x^n)/(1 + b*x^n)
??
Q = (q*b*x^(1/n))/(1 + b*x^(1/n))
????
b=b0 exp(E/RT) ;  ln(b)=ln(b0)+E/RT
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6楼2013-01-11 17:05:27
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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???

?????@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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7楼2013-04-18 15:21:45
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SAYRG

金虫 (小有名气)
???·?????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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8楼2013-05-07 16:28:19
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