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Statements

Subject Item
n2:GA203%2F09%2F1802
rdf:type
n19:Projekt
rdfs:seeAlso
http://www.isvav.cz/projectDetail.do?rowId=GA203/09/1802
dcterms:description
Cílem projektu je charakterizace mechanismu polymerace, vysvětlení jak se polymer větví a roste. Dalším cílem projektu je studium mobility Li+ kationtů uvnitř metalo-organických soustav (MOFů) obsahujících Li+ kationty koordinované ke karboranům. We propose to explore the distinctive properties and behavior of Li+ cations coordinated to carboranes in two situations: (1) The naked Li+-catalyzed polymerization of alkenes was discovered two years ago and is not yet fully understood.  Li+-catalyzed copolymerization of unactivated terminal alkenes (ethylene, propene, isobutylene, etc.) with polar components (vinyl acetate, ethyl acrylate, etc.) enables access to copolymers that cannot be easily prepared by other processes. We propose to theoretically examine the involved systems and their reaction pathways.  (2) We plan to perform MD and ab initio studies of metallo-organic frameworks (MOFs) containing negatively charged carboranes as binding sites for Li+ and investigate the structure, dynamics and Li+ conductivity of the MOFs. The availability of void space in the MOFs will increase the mobility of the Li+ cations. These materials might be useful as new media for Li+ ion batteries. Computer simulations are essential as a support for the experimental investigations: (i) to guide the experimental efforts toward the best structures, and (ii) to provide an understanding of the physical principles governing molecular-scale processes. We use our locally developed computer code TINK and standard MD and ab initio codes.
dcterms:title
Li+: Od Li+ katalyzovaných polymerizací alkenů k Li+ vodivým polymerům pro baterie Li+: From Li+ Catalyzed Polymerization of Alkenes to Li+ Conducting Polymers for Batteries
skos:notation
GA203/09/1802
n3:aktivita
n6:GA
n3:celkovaStatniPodpora
n5:celkovaStatniPodpora
n3:celkoveNaklady
n5:celkoveNaklady
n3:datumDodatniDoRIV
2015-03-02+01:00
n3:druhSouteze
n10:VS
n3:duvernostUdaju
n14:S
n3:fazeProjektu
n21:91493391
n3:hlavniObor
n4:CF
n3:hodnoceniProjektu
n16:U
n3:kategorie
n15:ZV
n3:klicovaSlova
počítačové simulace, molekulová dynamika, ab initio, polymerace, Li+ katalýza
n3:partnetrHlavni
n22:ico%3A61388963
n3:pocetKoordinujicichPrijemcu
0
n3:pocetPrijemcu
1
n3:pocetSpoluPrijemcu
0
n3:pocetVysledkuRIV
4
n3:pocetZverejnenychVysledkuVRIV
4
n3:posledniUvolneniVMinulemRoce
2011-04-16+02:00
n3:prideleniPodpory
n9:203%2F09%2F1802
n3:sberDatUcastniciPoslednihoRoku
n13:2011
n3:sberDatUdajeProjZameru
n13:2012
n3:soutez
n18:SGA02009GA-ST
n3:statusZobrazovaneFaze
n17:DUU
n3:typPojektu
n11:P
n3:ukonceniReseni
2011-12-31+01:00
n3:vedlejsiObor
n4:CC
n3:zahajeniReseni
2009-01-01+01:00
n3:zhodnoceni+vysledku+projektu+dodavatelem
The project gone according to plan both in terms of expertise and in terms of disbursement of funds. Řešení projektu proběhlo podle plánu jak z hlediska odborného tak i z hlediska čerpání finančních prostředků.
n3:zivotniCyklusProjektu
n20:ZBKU
n3:klicoveSlovo
počítačové simulace ab initio polymerace molekulová dynamika