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Statements

Subject Item
n2:RIV%2F61389013%3A_____%2F14%3A00429079%21RIV15-AV0-61389013
rdf:type
skos:Concept n17:Vysledek
dcterms: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.
dcterms: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
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
skos:notation
RIV/61389013:_____/14:00429079!RIV15-AV0-61389013
n3:aktivita
n8:P n8:I
n3:aktivity
I, P(GAP204/11/1206)
n3:cisloPeriodika
24
n3:dodaniDat
n10:2015
n3:domaciTvurceVysledku
n15:7106831
n3:druhVysledku
n5:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
10817
n3:idVysledku
RIV/61389013:_____/14:00429079
n3:jazykVysledku
n11:eng
n3:klicovaSlova
diffusion; NMR; molecular
n3:klicoveSlovo
n4:molecular n4:NMR n4:diffusion
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[BE35EDCB2325]
n3:nazevZdroje
Journal of Physical Chemistry B
n3:obor
n14:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:projekt
n7:GAP204%2F11%2F1206
n3:rokUplatneniVysledku
n10:2014
n3:svazekPeriodika
118
n3:tvurceVysledku
Czernek, Jiří Lang, J. Peksa, M. Šoltésová, M. Benda, L.
n3:wos
000337784100053
s:issn
1520-6106
s:numberOfPages
11
n6:doi
10.1021/jp501648x