About: Structure Analysis of Montmorillonite Intercalated with Cetylpyridinium and cetyltrimethylammonium : Molecular Simulations and XRD Analysis

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Molecular mechanics and molecular dynamics simulations combined with X-ray powder diffraction were used in srtucture investigation of montmorillonite intercalated with cetylpyridinium(CP) and cetyltrimetylammonium (CTA) cations. Molecular modeling revealed the interlayer strusture and differences in intercalation behavior of CP and CTA cations in montmorillonite. The experimental and calculated values of basal spacing were in good agreement for both intercalates: in the case of CP-montmorillonite d(exp)= 20.59 A, d(calc) = 20,60A; for CTA montmorillonite d(exp) = 18,00 A, d(calc) = 18,10 A. CTA-montmorillonite exhibits significantly higher total sublimation energy and higher host-guest interation energy than the CP montmorillonite. The main difference between both intercalates is in charge distribution on the host layers and guest species. The charge transfet from the guest species to the host layer is higher in CTA-montmorillonite than in CP - montmorillonite, and consequently the charge polarizatio Molecular mechanics and molecular dynamics simulations combined with X-ray powder diffraction were used in srtucture investigation of montmorillonite intercalated with cetylpyridinium(CP) and cetyltrimetylammonium (CTA) cations. Molecular modeling revealed the interlayer strusture and differences in intercalation behavior of CP and CTA cations in montmorillonite. The experimental and calculated values of basal spacing were in good agreement for both intercalates: in the case of CP-montmorillonite d(exp)= 20.59 A, d(calc) = 20,60A; for CTA montmorillonite d(exp) = 18,00 A, d(calc) = 18,10 A. CTA-montmorillonite exhibits significantly higher total sublimation energy and higher host-guest interation energy than the CP montmorillonite. The main difference between both intercalates is in charge distribution on the host layers and guest species. The charge transfet from the guest species to the host layer is higher in CTA-montmorillonite than in CP - montmorillonite, and consequently the charge polarizatio (en)
Title	Structure Analysis of Montmorillonite Intercalated with Cetylpyridinium and cetyltrimethylammonium : Molecular Simulations and XRD Analysis Structure Analysis of Montmorillonite Intercalated with Cetylpyridinium and cetyltrimethylammonium : Molecular Simulations and XRD Analysis (en)
skos:prefLabel	Structure Analysis of Montmorillonite Intercalated with Cetylpyridinium and cetyltrimethylammonium : Molecular Simulations and XRD Analysis Structure Analysis of Montmorillonite Intercalated with Cetylpyridinium and cetyltrimethylammonium : Molecular Simulations and XRD Analysis (en)
skos:notation	RIV/70883521:28110/01:63500389!RIV/2002/MSM/281102/N
http://linked.open.../vavai/riv/strany	127-131
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM 113200001), Z(MSM 265200015)
http://linked.open...iv/cisloPeriodika	236
http://linked.open...vai/riv/dodaniDat	2002
http://linked.open...aciTvurceVysledku	Šimoník, Josef Měřínská, Dagmar Maláč, Zdeněk
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	Univerzita Tomáše Bati ve Zlíně / Fakulta technologická
http://linked.open...dnocenehoVysledku	697466
http://linked.open...ai/riv/idVysledku	RIV/70883521:28110/01:63500389
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Montmorillonite, cationic surfactants, intercalation, cetylpyridinium, cetyltrimetylpyridinium (en)
http://linked.open.../riv/klicoveSlovo	intercalation cationic surfactants Montmorillonite cetylpyridinium cetyltrimetylpyridinium
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[93FDB1FC620F]
http://linked.open...i/riv/nazevZdroje	Jourmal of Colloid and Interfaces Science
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...UplatneniVysledku	2001
http://linked.open...v/svazekPeriodika	2001
http://linked.open...iv/tvurceVysledku	Pospíšil, Miroslav Čapková, Pavla Měřínská, Dagmar Šimoník, Josef Maláč, Zdeněk
http://linked.open...n/vavai/riv/zamer	http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20113200001 http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20265200015
issn	0021-9797
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	28110

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