About: Determination of size of molecular clusters of ethanol by means of NMR diffusometry and hydrodynamic calculations

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The microscopic structure of ethanol in the liquid state is characterized as a dynamic equilibrium of hydrogen-bonded clusters of different sizes and topologies. We have developed a novel method for determination of the average size of the clusters that combines the measurement of diffusion coefficient by means of NMR diffusometry technique and hydrodynamic simulations. The approach includes the use of HydroNMR [J. Garcia de la Torre, M. L. Huertas, and B. Carrasco, J. Magn. Reson. 147, 2000, 138] for small molecules, which is attained here by the calibration procedure using a dilute solution of tetramethylsilane. It is thus possible to correlate the experimentally determined diffusion coefficient of ethanol with calculated diffusion coefficients of the modeled clusters of different sizes. We found that average size of the clusters in 0.16 M solution of ethanol in n-hexane corresponds to the monomer above 300 K and to the pentamer/hexamer below 240 K. The clusters in the case of 0.44 M solution are generally slightly larger, from the average size corresponding to the dimer at 320 K and the hexamer at 210 K. The microscopic structure of ethanol in the liquid state is characterized as a dynamic equilibrium of hydrogen-bonded clusters of different sizes and topologies. We have developed a novel method for determination of the average size of the clusters that combines the measurement of diffusion coefficient by means of NMR diffusometry technique and hydrodynamic simulations. The approach includes the use of HydroNMR [J. Garcia de la Torre, M. L. Huertas, and B. Carrasco, J. Magn. Reson. 147, 2000, 138] for small molecules, which is attained here by the calibration procedure using a dilute solution of tetramethylsilane. It is thus possible to correlate the experimentally determined diffusion coefficient of ethanol with calculated diffusion coefficients of the modeled clusters of different sizes. We found that average size of the clusters in 0.16 M solution of ethanol in n-hexane corresponds to the monomer above 300 K and to the pentamer/hexamer below 240 K. The clusters in the case of 0.44 M solution are generally slightly larger, from the average size corresponding to the dimer at 320 K and the hexamer at 210 K. (en)
Title	Determination of size of molecular clusters of ethanol by means of NMR diffusometry and hydrodynamic calculations Determination of size of molecular clusters of ethanol by means of NMR diffusometry and hydrodynamic calculations (en)
skos:prefLabel	Determination of size of molecular clusters of ethanol by means of NMR diffusometry and hydrodynamic calculations Determination of size of molecular clusters of ethanol by means of NMR diffusometry and hydrodynamic calculations (en)
skos:notation	RIV/61389013:_____/14:00429079!RIV15-AV0-61389013
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP204/11/1206)
http://linked.open...iv/cisloPeriodika	24
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Czernek, Jiří
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 makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	10817
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/14:00429079
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	diffusion; NMR; molecular (en)
http://linked.open.../riv/klicoveSlovo	molecular NMR diffusion
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[BE35EDCB2325]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Use of PFG NMR, stochastic reconstruction and molecular simulation to estimate transport-related texture characteristics of advanced porous materials
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	118
http://linked.open...iv/tvurceVysledku	Czernek, Jiří Lang, J. Benda, L. Peksa, M. Šoltésová, M.
http://linked.open...ain/vavai/riv/wos	000337784100053
issn	1520-6106
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp501648x

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