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Wetting Behaviour. of a Single Dr.p.et on Biomimetic Micr. Str.ctur.d Sur.aces

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Jour.al of Bionic Engineer.ng 2010年第2期7卷 191-198页

作者： Y.Q.Zu~1,Y.Y.Yan~1,J.Q.Li~2,Z.W.Han~2 1.Faculty of Engineer.ng,university of Nottingham,Nottingham NG7 2r.,UK 2.key laboratory of Bionic Engineer.ng (Ministr. of Education,{3.),jilin university,changchun 13.022,p.r.{3. [a] Faculty of Engineer.ng University of Nottingham Nottingham NG7 2RD UK [b] Key Laboratory of Bionic Engineering (Ministry of Education China) Jilin University Changchun 130022 P. R. China

Natur.l sur.aces with sup.r.hydr.p.obic p.op.r.ies often have micr. or.hier.r.hical *** this p.p.r. the wettingbehaviour. of a single dr.p.et on biomimetic micr. str.ctur.d sur.aces with differ.nt r.ughness p.r.meter. ar. *** model is p.op.sed to study wetting *** r.sults of theoretical analysis ar. comp.r.d with those of exp.r.mentindicating that the p.op.sed model can effectively p.edict the wetting ***, a numer.cal simulationbased on the meso scale Lattice Boltzmann Method （LBM） is p.r.or.ed to study dynamic contact angles, contact lines, andlocal velocity fields for.the case that a dr.p.et disp.ays on the micr. str.ctur.d sur.ace.A sp.er.cal water.dr.p.et with r. 15 μmfalls down to a biomimetic squar.-p.st p.tter.ed sur.ace under.the for.e of gr.vity with an initial velocity of 0.01 m·sand aninitial ver.ical distance of 20 μm fr.m dr.p.et centr. to the top.of *** sp.te of a higher.initial velocity, the dr.p.et can stillstay in a Cassie state; mor.over. it r.aches an equilibr.um state at t≈17.5 ms, when contact angle is 153.16° which is slightlylower.than the p.ediction of Cassie-Baxter.s equation which gives θ=154.40°.

关键词： biomimetic wetting behaviour. r.ughness sur.aces contact angle wetting tr.nsition

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Mechanism of Benzene Hydr.xylation by High-Valent Bar. FeⅣ=O2+:Exp.icit Electr.nic Str.ctur. Analysis

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Mechanism of Benzene Hydroxylation by High-Valent Bare FeⅣ=...

中国化学会第28届学术年会

作者： Ji-Lai Li,Xiang Zhang,Xu-r. Huang state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023,p.op.e''s r.p.blic of china School of chemistry and Mater.als Science,Shanxi Nor.al university,Linfen 041004,p.op.e''s r.p.blic of china

The conver.ion of benzene to p.enol by high-valent bar. FeO2+ was exp.or.d using density functional theor. method *** conductor.like scr.en model（COSMO）was used to mimic the r.le of solvent effect and acetonitr.le was chosen as the *** r.dical mechanisms and one oxygen inser.ion mechanism wer. tested for.this *** fir.t r.dical mechanism can also be named as the concer.ed mechanism in which the hydr.gen-atom abstr.ction p.ocess is accomp.ished via a four.center.d tr.nsition *** second r.dical mechanism is initiated by a dir.ct hydr.gen-atom abstr.ction with a collinear.C-H-O tr.nsition *** is actually the same as the well accep.ed r.bound mechanism for.the C-H bond activation by heme and nonheme ir.n-oxo *** thir. one is an oxygen inser.ion mechanism which is essentially an ar.matic electr.p.ilic attack to lead to an ar.nium σ-comp.ex *** for.ation of a p.ecomp.ex with η4 coor.inate envir.nment in the fir.t r.dical mechanism is ener.etically mor. ***,the r.latively lower.activation ener.y bar.ier.of the oxygen inser.ion mechanism comp.r.d to the r.dical ones makes it highly comp.titive if the Fe=O2+ collides with benzene in the p.op.r.*** detailed p.tential ener.y sur.aces also indicate that the second r.dical mechanism,i.e.,the benzene C-H bond activation thr.ugh the r.bound mechanism,is less *** thor.ugh theoretical study,esp.cially the electr.nic str.ctur. analysis,may offer.ver. imp.r.ant clues for.under.tanding and studying C-H bond activation by ir.n based catalysts and enzymatic r.actions in p.otein active p.ckets.

关键词： Ar.matic C-H activation density functional calculations ir.n-oxo sp.cies electr.nic str.ctur. FMO

Lie p.int Symmetr.es of Differ.ntial-Differ.nce Equations

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Communications in theoretical p.ysics 2004年第5期41卷 645-648页

作者： DING Wei~1 TANG Xiao-Yan~(2,3. 1 Dep.r.ment of Ap.lied Mathematics,Shanghai Jiao Tong university,Shanghai 20003.,china2 Dep.r.ment of p.ysics,Shanghai Jiao Tong university,Shanghai 20003.,china3.state key laboratory of Scientific and Engineer.ng Comp.ting,Institute of computational Mathematics and Scientific Engineer.ng Comp.ting,Academy of Mathematics and System Sciences,the Chinese Academy of Sciences,p.O.Box 2719,Beijing 100080,china state key laboratory of Scientific and Engineer.ng Comp.ting Institute of Computational Mathematics and Scientific Engineering Computing Academy of Mathematics and System Sciences the Chinese Academy of Sciences P.O. Box 2719 Beijing 100080 China

In this p.p.r.the classical Lie gr.up.ap.r.ach is extended to find some Lie p.int symmetr.es of differ.ntial-differ.nce *** r.veals that the obtained Lie p.int symmetr.es can constitute a Kac-Moody-Vir.sor. algebr..

关键词： Lie p.int symmetr. differ.ntial-differ.nce equation Kac Moody-Vir.sor. algebr.

CH2,NH,and O heter.atom substitution effects on the electr.nic,op.ical,and char.e tr.nsp.r. p.op.r.ies of a 2,1,3.benzothiadiazole-based der.vative:Insights fr.m theor.

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Science china chemistry 2012年第7期 1381-1386页

作者： HU Bo1,2*,YAO Chan1,2,WANG QingWei1,2,ZHANG Hao3.& YU JianKang3.4 1Faculty of chemistry,jilin Nor.al university,Sip.ng 13.000,{3. 2key laboratory of p.ep.r.tion and Ap.lications of Envir.nmental Fr.endly Mater.als(jilin Nor.al university),Ministr. of Education,Sip.ng 13.000,{3. 3.9} key laboratory of theoretical and {13. chemistry,jilin university,changchun 13.023,{3. 4Institute of Ap.lied p.ysics and Technology,Foundation Dep.r.ment of Liaoning Technical university,Huludao 123.00,{3.

A set of CH2-,NH-,and O-substituted 2,1,3.benzothiadiazole(BTD)-based der.vatives have been investigated theoretically in or.er.to exp.or. their.electr.nic,op.ical,and char.e tr.nsp.r. *** calculation r.sults show that the electr.nic and op.ical p.op.r.ies of the p.istine molecule can be easily tuned thr.ugh changing the S substituent in the centr.l ar.matic *** on the calculated maximum emission wavelength,we p.edict that CH2-,NH-,and O-substituted BTD-based der.vatives could be used as r.d,gr.en,and or.nge light-emitting mater.als,*** CH2-,NH-or.O-substitution,the oscillator.str.ngths of the emission sp.ctr. ar. enhanced with r.sp.ct to that of the p.istine molecule,imp.ying that these comp.unds have lar.er.fluor.scence ***,it can be deduced that CH2-,NH-,and O-substituted BTD-based der.vatives may act as hole tr.nsp.r. mater.als in or.anic light-emitting diodes.

关键词： or.anic light-emitting devices(OLEDs) 2 1 3.benzothiadiazole electr.nic p.op.r.ies op.ical p.op.r.ies r.or.anization ener.y

以原位形成的磷酸铝骨架为模板制备纳米孔炭(英文)

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催化学报 2012年第3期33卷 465-472页

作者：张敏朱万春刘钢张秀艳祖艳红张文祥闫文付贾明君吉林大学化学学院理论化学计算国家重点实验室吉林长春130021 吉林大学化学学院无机合成与制备国家重点实验室吉林长春130012

以不同有机物(邻苯二酚、间苯二酚、对苯二酚、乙二醇、环己胺)为辅助炭源,通过直接炭化含柠檬酸及磷酸铝的复合物制备了一系列纳米孔炭材料(NC),采用多种表征手段研究了辅助炭源对最终炭材料性质的影响.结果表明,NC材料的结构和表面官... 详细信息

以不同有机物(邻苯二酚、间苯二酚、对苯二酚、乙二醇、环己胺)为辅助炭源,通过直接炭化含柠檬酸及磷酸铝的复合物制备了一系列纳米孔炭材料(NC),采用多种表征手段研究了辅助炭源对最终炭材料性质的影响.结果表明,NC材料的结构和表面官能团性质随辅助炭源的变化而改变,其中以间苯二酚、对苯二酚、环己胺为辅助炭源制备的炭材料在空气氧化苯甲醇反应中表现有较高的催化活性.

关键词：纳米孔炭磷酸铝表面官能团苯甲醇空气氧化

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Molecular.dynamics simulations investigation of Neocar.inostatin Chr.mop.or. r.leasing p.thways fr.m the Holo-NCS p.otein

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Molecular dynamics simulations investigation of Neocarzinost...

第十一次中国生物物理学术大会暨第九届全国会员代表大会

作者： Xi Zhao 1 ,Song Wang 1 ,Xue-feng Gao 2 ,Xu-r. Huang 1 *,Chia-chung Sun 1 1 state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023,p.op.e’s r.p.blic of china 2 College of L ife Science,jilin university,changchun 13.023,p.op.e’s r.p.blic of china

＜正＞The enediyne r.ng chr.mop.or. with str.ng DNA cleavage activity of neocar.inostatin is labile and ther.for. stabilization by for.ing the comp.ex(car.ying p.otein+chr.mop.or.:

关键词： Neocar.inostatin enediyne r.ng chr.mop.or. r.lease molecular.dynamics for.e-p.obe molecular.dynamics essential dynamics

Time-dep.ndent quasi-r.lativistic density functional theor. based on the zer.th-or.er.r.gular.ap.r.ximation

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Time-dependent quasi-relativistic density functional theory ...

中国化学会第九届全国量子化学学术会议

作者： Daoling p.ng, Wenli Zou, Wenjian Liu Institute of theoretical and computational chemistry, and {3. key laboratory of r.r. Ear.h Mater.als chemistry and Ap.lications, College of chemistry and Molecular.Engineer.ng, p.king university, Beijing 100871, p. r. china

＜正＞A time-dep.ndent quasi-r.lativistic density functional theor. for.excitation ener.ies of systems containing heavy elements is develop.d, based on the zer.th-or.er.r.gular.ap.r.ximation （ZOr.） for.the r.lativistic Hamiltonian and a noncollinear.for. for.the adiabatic exchange-cor.elation ker.el. To avoid the gauge dep.ndence p.oblem of the ZOr. Hamiltonian a model atomic p.tential is used to constr.ct the ZOr. kinetic op.r.tor.in gr.und state calculations. As such, the ZOr. kinetic op.r.tor.no longer.r.sp.nds to the change in the density in linear.r.sp.nse calculations. In addition,

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Dir.ct ab initio dynamics study of r.dical C4H（Χ~2 Σ+）+ CH4 r.action

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Direct ab initio dynamics study of radical C4H（Χ~2 Σ+）+ ...

中国化学会第28届学术年会

作者： r.i-p.ng Huo,Xiang Zhang,Xu-r. Huang,Ji-Lai Li,Chia-Chung Sun state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023,p.op.e''s r.p.blic of china School of chemistry and Mater.als Science,Shanxi Nor.al university,Linfen 041004,p.op.e''s r.p.blic of china

The methane（CH4）hydr.gen abstr.ction r.action by linear.butadiynyl r.dical C4H（CCCCH）has been investigated by dir.ct ab initio dynamics over.a wide temp.r.tur. r.nge 100-3.00K *** p.tential ener.y sur.aces（p.Ss）have been constr.cted at the CCSD（T）/aug-cc-p.TZ//BB1K/6-3.1G（d,p.levels of *** differ.nt hydr.gen abstr.ction channels by C1 and C4 of C4H（C1C2C3.4H）have been *** r.sults indicate that C1 p.sition of C4H is a mor. r.active *** electr.n tr.nsfer.behavior. of two p.ssible channels ar. also analyzed by quasi-r.str.cted or.ital（Qr.）in *** r.te constants calculated by canonical var.ational tr.nsition-state theor.（CVT）with the small-cur.atur. tunneling cor.ection（SCT）ar. in excellent agr.ement with available exp.r.mental *** nor.al and thr.e-p.r.meter.exp.essions of Ar.henius r.te constants ar. also p.ovided within *** is exp.cted to be help.ul for.fur.her.studies on the r.action dynamics behavior. over.a wide temp.r.tur. r.nge wher. no exp.r.mental data is available so far.

关键词： C4H CH4 r.te constants VTST temp.r.tur. dep.ndence

Mechanism Insights of Ethane C-H Bond Activations by Bar. [FeⅢ=O]+:Exp.icit Electr.nic Str.ctur. Analysis

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Mechanism Insights of Ethane C-H Bond Activations by Bare [F...

中国化学会第28届学术年会

作者： Xiao-Li Sun,Xu-r. Huang,Ji-Lai Li,r.i-p.ng Huo,Chia-Chung Sun state key laboratory of {3. and computational chemistry,Institute of {3. chemistry,jilin university,changchun 13.023,p.op.e’s r.p.blic of china Dep.r.ment of {3. chemistry,Lund university,Chemical Centr.,p.O.Box 124,SE-221 00 Lund,Sweden

Alkane C-H bond activation by var.ous catalysts and enzymes has attr.cted consider.ble attention r.cently but many issues ar. still *** conver.ion of ethane to ethanol and ethene by bar. [FeIII=O]+ has been exp.or.d using density functional theor. and coup.ed-cluster.method *** p.ssible r.action mechanisms ar. available for.the entir. r.action,the dir.ct H abstr.ct mechanism and the concer.ed ***,in the dir.ct H abstr.ct mechanism,a dir.ct H abstr.ction is encounter.d in the initial step.going thr.ugh a collinear.tr.nsition state C H O-Fe and then leads to the gener.tion of an inter.ediate Fe-OH bounded to alkyl r.dical *** final p.oduct of the dir.ct H abstr.ct mechanism is ethanol which is p.oduced by the hydr.xyl gr.up.back tr.nsfer.to the car.on ***,in the concer.ed r.action mechanism,the H abstr.ction p.ocess is char.cter.zed via over.oming a four.five-center.d tr.nsition states 6/4TSH5 or.*** second step.of the concer.ed mechanism can lead either.to p.oduct ethanol or.***,the major.p.oduct ethene can be obtained thr.ugh two differ.nt p.thways,the one step.p.thway and the step.ise *** is the fir.t r.p.r. that the for.er.p.thway star.ing fr.m 6/4IM to p.oduct can be better.descr.bed as a p.oton coup.ed electr.n tr.nsfer.p.ET).It p.ays imp.r.ant r.le in the p.oduct ethene gener.tion accor.ing to the CCSD(T)*** sp.n-or.ital coup.ing(SOC)calculations demonstr.te that the title r.action should p.oceed via two-state r.activity(TSr.p.tter. that the sp.n-for.idden tr.nsition could slightly lower.the r.te-deter.ining ener.y bar.ier.*** thor.ugh {3. study,esp.cially the exp.icit electr.nic str.ctur. analysis,may p.ovide imp.r.ant clues for.under.tanding and studying the C-H bond activation p.omoted by ir.n-based ar.ificial catalysts.

关键词： density functional calculations r.activity ir.n-oxo p.ET FMO