Structural Properties of Pure Simple Alcohols from Ethanol, Propanol, Butanol, Pentanol, to Hexanol: Comparing Monte Carlo Simulations with Experimental SAXS Data
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F07%3A00359687" target="_blank" >RIV/67985858:_____/07:00359687 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp066139z" target="_blank" >http://dx.doi.org/10.1021/jp066139z</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp066139z" target="_blank" >10.1021/jp066139z</a>
Alternative languages
Result language
angličtina
Original language name
Structural Properties of Pure Simple Alcohols from Ethanol, Propanol, Butanol, Pentanol, to Hexanol: Comparing Monte Carlo Simulations with Experimental SAXS Data
Original language description
The primary liquid alcohols from ethanol to 1-hexanol were studied utilizing the configurational-bias Monte Carlo (MC) simulations of the modeled alcohols and the small-angle X-ray scattering (SAXS) method. A novel approach for calculating the scatteringintensities from the theoretically obtained MC data by utilizing the Debye equation and their further validation with experimental results was introduced. This method enabled us to make a theoretical analog to the well-known small-angle neutron scattering contrast matching experiment. It revealed the origin of the two alcohol scattering peaks in the SAXS regime of the scattering curves (0.3 A(-1) < q < 3 A(-1)). The outer alcohol scattering peaks were unambiguously ascribed to the correlations betweenthe alcohol hydrocarbon tails and the inner peaks are mainly the consequence of the correlations between oxygen atoms.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
111
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
1738-1751
UT code for WoS article
000244225100034
EID of the result in the Scopus database
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