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Description
| - 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. (en)
- 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.
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Title
| - Li+: From Li+ Catalyzed Polymerization of Alkenes to Li+ Conducting Polymers for Batteries (en)
- Li+: Od Li+ katalyzovaných polymerizací alkenů k Li+ vodivým polymerům pro baterie
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skos:notation
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http://linked.open...avai/cep/aktivita
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http://linked.open...kovaStatniPodpora
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http://linked.open...ep/celkoveNaklady
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http://linked.open...datumDodatniDoRIV
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http://linked.open...i/cep/druhSouteze
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http://linked.open...ep/duvernostUdaju
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http://linked.open.../cep/fazeProjektu
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http://linked.open...ai/cep/hlavniObor
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http://linked.open...hodnoceniProjektu
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http://linked.open...vai/cep/kategorie
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http://linked.open.../cep/klicovaSlova
| - počítačové simulace, molekulová dynamika, ab initio, polymerace, Li+ katalýza (en)
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http://linked.open...ep/partnetrHlavni
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http://linked.open...inujicichPrijemcu
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http://linked.open...cep/pocetPrijemcu
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http://linked.open...ocetSpoluPrijemcu
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http://linked.open.../pocetVysledkuRIV
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http://linked.open...enychVysledkuVRIV
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http://linked.open...lneniVMinulemRoce
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http://linked.open.../prideleniPodpory
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http://linked.open...iciPoslednihoRoku
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http://linked.open...atUdajeProjZameru
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http://linked.open.../vavai/cep/soutez
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http://linked.open...usZobrazovaneFaze
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http://linked.open...ai/cep/typPojektu
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http://linked.open...ep/ukonceniReseni
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http://linked.open.../cep/vedlejsiObor
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http://linked.open...ep/zahajeniReseni
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http://linked.open...jektu+dodavatelem
| - The project gone according to plan both in terms of expertise and in terms of disbursement of funds. (en)
- Řešení projektu proběhlo podle plánu jak z hlediska odborného tak i z hlediska čerpání finančních prostředků. (cs)
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http://linked.open...tniCyklusProjektu
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http://linked.open.../cep/klicoveSlovo
| - ab initio
- molekulová dynamika
- polymerace
- počítačové simulace
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is http://linked.open...vavai/riv/projekt
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is http://linked.open...vavai/cep/projekt
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