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SAYRG金虫 (小有名气)
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[求助]
怎麼確保DSLF或DSL參數估計值是唯一的？
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?????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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SAYRG
金虫 (小有名气)
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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??? ?????@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)?????? |
7楼2013-04-18 15:21:45
SAYRG
金虫 (小有名气)
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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！2楼2012-11-22 17:19:50
SAYRG
金虫 (小有名气)
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SAYRG: 回帖置顶 2013-01-03 17:53:29
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??????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 |
3楼2013-01-03 17:49:37
SAYRG
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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 |
4楼2013-01-04 20:01:17