About: Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Molecular modeling in combination with powder X-ray diffraction (XRD) provided new information on the organization of the interlayer space of Mg-Al layered double hydroxide (LDH) containing intercalated porphyrin anions [5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS)]. Anion-exchange and rehydration procedures were used for the preparation of TPPS-containing LDH with an Mg/Al molar ratio of 2. Molecular modeling was carried out in the Cerius(2) and Materials Studio modeling environment. Three types of models were created in order to simulate the experimental XRD patterns of LDH intercalates with a TPPS loading of 70-80% with respect to the theoretical anion exchange capacity (AEC). The models represent single-phase systems with a 100% TPPS loading in the interlayer space (Type 1) and models represent the coexistence of two phases corresponding to the total exchange from 75 to 92% (Type 2). Molecular modeling in combination with powder X-ray diffraction (XRD) provided new information on the organization of the interlayer space of Mg-Al layered double hydroxide (LDH) containing intercalated porphyrin anions [5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS)]. Anion-exchange and rehydration procedures were used for the preparation of TPPS-containing LDH with an Mg/Al molar ratio of 2. Molecular modeling was carried out in the Cerius(2) and Materials Studio modeling environment. Three types of models were created in order to simulate the experimental XRD patterns of LDH intercalates with a TPPS loading of 70-80% with respect to the theoretical anion exchange capacity (AEC). The models represent single-phase systems with a 100% TPPS loading in the interlayer space (Type 1) and models represent the coexistence of two phases corresponding to the total exchange from 75 to 92% (Type 2). (en)
Title	Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments (en)
skos:prefLabel	Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments (en)
skos:notation	RIV/61388980:_____/10:00342600!RIV11-GA0-61388980
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/06/1244), P(GA205/08/0869), P(GD202/05/H003), P(KAN100500651), Z(AV0Z40320502), Z(MSM0021620835), Z(MSM6046137302)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Kafuňková, Eva Lang, Kamil
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav anorganické chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	271173
http://linked.open...ai/riv/idVysledku	RIV/61388980:_____/10:00342600
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	layered double hydroxide; porphyrin; molecular simulations (en)
http://linked.open.../riv/klicoveSlovo	porphyrin molecular simulations layered double hydroxide
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[FFF41CB25722]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Modeling
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Clay minerals as host matrices for functional nanostructures Physics of complex condensed systems Singlet oxygen producing sensitizers on solid inorganic hosts: photodisinfecting materials and probes Preparation and study of the properties of organic-inorganic nanocomposite materials prepared in situ emulsion polymerization
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	16
http://linked.open...iv/tvurceVysledku	Lang, Kamil Kovanda, F. Pospíšil, M. Kovář, P. Káfuňková, Eva
http://linked.open...ain/vavai/riv/wos	000273668800007
http://linked.open...n/vavai/riv/zamer	Design, syntéza a charakterizace klastrů, kompozitů, komplexů a dalších sloučenin na bázi anorganických látek; mechanismy a kinetika jejich interakcí Fyzika molekulárních, makromolekulárních a biologických systémů Preparation and research of functional materials and material technologies using micro- and nanoscopic methods
issn	1610-2940
number of pages	11 (xsd:int)

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