Understanding electrode materials of rechargeable lithium batteries via DFT calculations

Rechargeable lithium batteries have achieved a rapid advancement and commercialization in the past decade owing to their high capacity and high power density.Different functional materials have been put forward progressively,and each possesses distinguishing structural features and electrochemical properties.In virtue of density functional theory(DFT) calculations,we can start from a specific structure to get a deep comprehension and accurate prediction of material properties and reaction mechanisms.In this paper,we review the main progresses obtained by DFT calculations in the electrode materials of rechargeable lithium batteries,aiming at a better understanding of the common electrode materials and gaining insights into the battery performance.The applications of DFT calculations involve in the following points of crystal structure modeling and stability investigations of delithiated and lithiated phases,average lithium intercalation voltage,prediction of charge distributions and band structures,and kinetic studies of lithium ion diffusion processes,which can provide atomic understanding of the capacity,reaction mechanism,rate capacity,and cycling ability.The results obtained from DFT are valuable to reveal the relationship between the structure and the properties,promoting the design of new electrode materials.     

Real time monitoring of nucleic acids ligation based on molecular beacon

The replication, ligation and repair of nucleic acids are essential life processes that based the survival, pro-creation and evolution of creatures. These interactions involving proteins (enzymes) and nucleic acids have fas-cinated great interest of scientists[1]. The nucleic acids ligation has been revealed that it is catalyzed by ligase and co-enzyme (ATP or NAD)[2—4]. Along with in-depth re-search, the nucleic acids ligation becomes a significant and common tool employed in bioengineerin…     

Secondary instabilities of linearly heated falling films

Secondary instabilities of linearly heated failing films are studied through three steps. Firstly, the analysis of the primary linear instability on Miladinova's long wave equation of the linearly heated film is performed. Secondly, the similar Landau equation is derived through weak nonlinear theory, and a two-dimensional nonlinear saturation solution of primary instability is obtained within the weak nonlinear domain. Thirdly, the secondary (three-dimensional) instability of the two-dimensional wave is studied by the Floquet theorem.Our secondary instability analysis shows that the Marangoni number has destabilization effect on the secondary instability.     

Experimental study of fatigue degree quantification for multi-feature fusion identification

A comprehensive quantification method of fatigue degree is proposed concerning subjective and objective quantifications. Using the fatigue degree test software, fatigue degree is objectively quanti- fied by analyzing the reaction and operation abilities of drivers about traffic signals. By comparison experiment with that EEG signal based, multivariate statistical analysis and fusion identification based on BP neural network （ BPNN） results show that the experimental procedure is simple and practical, and the proposed method can reveal the correlation between fatigue feature parameters and fatigue degree in theory, and also can achieve accurate and reliable quantification of fatigue degree, especially under the associated action of multiple fatigue feature parameters.     

Sr-Nd isotope geochemistry of eolian dust of the arid-semiarid areas in China： Implications for loess provenance and monsoon evolution

Strontium (Sr) is a divalent alkaline earth element. Its ionic radius (0.113 nm) is slightly larger than that of calcium (0.099 nm), and Sr thus substitutes isomor- phously for Ca in many minerals. Neodymium (Nd) is a rare earth element. Its chemical prop…     

Immune Algorithm for Selecting Optimum Services in Web Services Composition

0 IntroductionInha rveec eenmte yregaerds a,sa t ghreo Iwnitnegrn neut mdbeverel oofps W aetb a S fearsvtic reast e( .W TSshe)Webis nowevolving into a distributed device of computationfroma collection of information resources[1]. But individualWeb services usually cannot satisfy some customers’require-ments ,so we always needtointegrate existingservices to cre-ate newvalue-added composed services .The process model underlying a composite identifies thefunctionalities required by the servic…     

3-PRS serial-parallel machine tool error calibration and parameter identification

3PRS serialparallel machine tool consists of a 3degreeoffreedom (DOF) implementation platform and a 2DOF XY platform. The error modeling and parameter identification methods were deduced based on 3PRS serialparallel machine tool. 3PRS serialparallel machine tool was researched, 〖JP2〗and the mechanism of error analysis, modeling, identification of error parameters and measurement equipment for the use of agency error of measurement were conducted. In order to achieve the geometric parameters calibration and error compensation of the serialparallel machine tool, the nominal structural parameters of the controller was adjusted by identifying the structure of the machine tool. With the establishment of a vector space size chain, we can do the error analysis, error modeling, error measurement and error compensation can be done.     

Informative gene selection using the Algebraic Connectivity Strength of Point and Scoring Criteria

This paper presents a novel method that integrates the Algebraic Connectivity Strength of Point(ACSP) and Scoring Criteria to identify genes associated with tumor type.First,for each gene,the ACSP is used to identify reliable expression levels of the gene in all the samples.The informative genes are then selected using Scoring Criteria based on these reliable expression levels.Finally,the Support Vector Machine(SVM) classifier is used to classify the two datasets of gene expression profiling.The results show that the informative genes selected by the proposed method have higher credibility than those selected by Scoring Criteria alone.     

Thermal effect of the cable-stayed bridge tower

0　IntroductionXiantaoHanjiangRiverHighwayBridgelocatesonnorth westsuburbofXiantaocity ,crossesovertheHanjiangRiv er.Thecable stayedbridgeisasingle towersystemwiththespansof (5 0 + 82 + 180 )m .Thenon symmetricalstructureisusedheresothatthemainpiercankeepoffthemainchannel.Thesectionofthegirderisnotconstantinorderthatthedeadloadcanbeinbalancealthoughthespansaredifferent.Thedeckwidthis 2 3m (notincludingthewidthofthecablelane) ,laterallayoutisthatofdouble directionfour lanewithoutsidewalk ,b…     

Investigation on the coordinate structures of the rare earth metal complexes with edta and cydta ligands

0　IntroductionThegreatattentionhasbeenpaidtorareearthorradioactiverareearthmetalcomplexesfortheirvariousbiologicactivi ties[1 3] .Forexamples,theradioactiverareearthmetal1 53SmⅢ com plexeswerewidelyusedfortumourtherapyofbrain ,liver,lung ,heartandbonetissues[4 5] ;forrareearthmetalEuⅢandTbⅢemitinguniquefluorescence ,theircompoundswereappliedfordiagnosesofvariousdiseases[6 ,7] ;forrareearthmetalGdⅢcontainingthemosthigh spinsingleelectrons,itscomplexeswereusuallyusedforcontrastagentsofmag…