velikost textu

Molekulární modelování podvojných vrstevnatých hydroxidů interkalovaných malými organickými anionty

Upozornění: Informace získané z popisných dat či souborů uložených v Repozitáři závěrečných prací nemohou být použity k výdělečným účelům nebo vydávány za studijní, vědeckou nebo jinou tvůrčí činnost jiné osoby než autora.
Název:
Molekulární modelování podvojných vrstevnatých hydroxidů interkalovaných malými organickými anionty
Název v angličtině:
Molecular modeling of layered double hydroxides intercalated with small organic anions
Typ:
Rigorózní práce
Autor:
RNDr. Petr Kovář, Ph.D.
Vedoucí:
Ing. Miroslav Pospíšil
Id práce:
64683
Fakulta:
Matematicko-fyzikální fakulta (MFF)
Pracoviště:
Katedra chemické fyziky a optiky (32-KCHFO)
Program studia:
Fyzika (N1701)
Obor studia:
Učitelství fyziky - matematiky pro střední školy (FMUSSS)
Přidělovaný titul:
RNDr.
Datum obhajoby:
8. 9. 2008
Výsledek obhajoby:
Prospěl/a
Jazyk práce:
Čeština
Abstrakt:
Title: Molecular modeling of layered double hydroxides intercalated with small organic anions Author: Petr Kovdr Department: Department of Chemical Physics and Optics Supervisor: RNDr. Miroslav Pospisil, Ph.D. Supervisor's e-mail address: pospisil@karlov.mff.cuni.cz Abstract: The samples of Zru-Al2 and Mg4-Al2 layered double hydroxides (LDHs) intercalated with benzoate anions and its derivatives (p-methylbenzoate and p-bromobenzoate) were prepared and characterized by powder X-ray diffraction, chemical analysis and thermogravimetry. The interlayer arrangement was calculated by molecular modeling combined with X-ray diffraction. Molecular mechanics and classical molecular dynamics were carried out in C&rius2 modeling environment. In the case of LDH intercalated with benzoate the guests adopt as the best a parquet arrangement in the interlayer space. The addition of CH3 groups and Br atoms in the p-positions of the benzoate ring causes a disorientation of the guests. The interlayer water molecules are located in the planes with COO" groups near the LDH layers. The strategy leading to solving of interlayer arrangement of LDH (LDH layers were kept as rigid units during the energy minimization and NVT statistical ensemble was used during the dynamics simulations) was successfully applicated in the case of LDH intercalated with bulky anions (porphyrin derivatives anions). Keywords: layered double hydroxides, powder X-ray diffraction, molecular modeling Nazev prace: Molekularni modelovani podvojnych vrstevnatych hydroxidu interkalovanych malymi organickymi anionty Autor: PetrKovar Katedra (ustav): Katedra chemicke fyziky a optiky Vedouci diplomove prace: RNDr. Miroslav Pospisil, Ph.D. e-mail vedouciho: pospisil@karlov.mff.cuni.cz Abstrakt: Byly pfipraveny vzorky podvojneho vrstevnateho hydroxidu (LDH) typu Zn4-Al2 a Mg4-Al2 interkalovaneho benzoatovymi anionty a jejich derivaty (p-methylbenzoatem a p- bromobenzoatem). Vzorky byly charakterizovany pomoci praskove rentgenove difrakce, chemicke anatyzy a termogravimetric. Uspofadani mezivrstvi bylo zkoumano metodou kombinace molekularniho modelovani a praskove difrakce. Molekularni mechanika a klasicka molekularni dynamika byiy provedeny v programu Cerius . V pfipade LDH interkalovaneho benzoatem hoste zaujlmaji v mezivrstevnem prostoru parketove uspofadanl. Vyskytem skupin CHs a atomu bromu v para pozicich benzenoveho j adra doj de k neuspofadani hostu v mezivrstevnem prostoru. Mezivrstevna voda se nachazi v rovinach spolu s karboxylovymi skupinami podel LDH vrstev. Strategic vedouci kvyfeseni mezivrstevneho uspofadani (vrstvy LDH drzeny jako rigidni jednotky vprubehu minimalizace energie a uziti NVT statistickeho souboru pfi molekularni dynamice) byla uspesne aplikovana v pfipade LDH interkalovaneho velkymi anionty (anionty derivatu porfyrinu). KHcova slova: podvojne vrstevnate hydroxidy, praskova rentgenov^ difrakce, molekularni modelovani 4
Abstract v angličtině:
Title: Molecular modeling of layered double hydroxides intercalated with small organic anions Author: Petr Kovdr Department: Department of Chemical Physics and Optics Supervisor: RNDr. Miroslav Pospisil, Ph.D. Supervisor's e-mail address: pospisil@karlov.mff.cuni.cz Abstract: The samples of Zru-Al2 and Mg4-Al2 layered double hydroxides (LDHs) intercalated with benzoate anions and its derivatives (p-methylbenzoate and p-bromobenzoate) were prepared and characterized by powder X-ray diffraction, chemical analysis and thermogravimetry. The interlayer arrangement was calculated by molecular modeling combined with X-ray diffraction. Molecular mechanics and classical molecular dynamics were carried out in C&rius2 modeling environment. In the case of LDH intercalated with benzoate the guests adopt as the best a parquet arrangement in the interlayer space. The addition of CH3 groups and Br atoms in the p-positions of the benzoate ring causes a disorientation of the guests. The interlayer water molecules are located in the planes with COO" groups near the LDH layers. The strategy leading to solving of interlayer arrangement of LDH (LDH layers were kept as rigid units during the energy minimization and NVT statistical ensemble was used during the dynamics simulations) was successfully applicated in the case of LDH intercalated with bulky anions (porphyrin derivatives anions). Keywords: layered double hydroxides, powder X-ray diffraction, molecular modeling Nazev prace: Molekularni modelovani podvojnych vrstevnatych hydroxidu interkalovanych malymi organickymi anionty Autor: PetrKovar Katedra (ustav): Katedra chemicke fyziky a optiky Vedouci diplomove prace: RNDr. Miroslav Pospisil, Ph.D. e-mail vedouciho: pospisil@karlov.mff.cuni.cz Abstrakt: Byly pfipraveny vzorky podvojneho vrstevnateho hydroxidu (LDH) typu Zn4-Al2 a Mg4-Al2 interkalovaneho benzoatovymi anionty a jejich derivaty (p-methylbenzoatem a p- bromobenzoatem). Vzorky byly charakterizovany pomoci praskove rentgenove difrakce, chemicke anatyzy a termogravimetric. Uspofadani mezivrstvi bylo zkoumano metodou kombinace molekularniho modelovani a praskove difrakce. Molekularni mechanika a klasicka molekularni dynamika byiy provedeny v programu Cerius . V pfipade LDH interkalovaneho benzoatem hoste zaujlmaji v mezivrstevnem prostoru parketove uspofadanl. Vyskytem skupin CHs a atomu bromu v para pozicich benzenoveho j adra doj de k neuspofadani hostu v mezivrstevnem prostoru. Mezivrstevna voda se nachazi v rovinach spolu s karboxylovymi skupinami podel LDH vrstev. Strategic vedouci kvyfeseni mezivrstevneho uspofadani (vrstvy LDH drzeny jako rigidni jednotky vprubehu minimalizace energie a uziti NVT statistickeho souboru pfi molekularni dynamice) byla uspesne aplikovana v pfipade LDH interkalovaneho velkymi anionty (anionty derivatu porfyrinu). KHcova slova: podvojne vrstevnate hydroxidy, praskova rentgenov^ difrakce, molekularni modelovani 4
Dokumenty
Stáhnout Dokument Autor Typ Velikost
Stáhnout Text práce RNDr. Petr Kovář, Ph.D. 7.96 MB
Stáhnout Abstrakt v českém jazyce RNDr. Petr Kovář, Ph.D. 59 kB
Stáhnout Abstrakt anglicky RNDr. Petr Kovář, Ph.D. 59 kB
Stáhnout Záznam o průběhu obhajoby 12 kB