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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

  • Czech description

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

Result continuities

  • Project

  • 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

  • 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