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Phase transitions in molecular crystal 4,4'-bis(6-hydroxy-1-hexyloxy)biphenyl studied by molecular dynamics simulations and IR spectroscopy.

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F01%3A55010280" target="_blank" >RIV/61389013:_____/01:55010280 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Phase transitions in molecular crystal 4,4'-bis(6-hydroxy-1-hexyloxy)biphenyl studied by molecular dynamics simulations and IR spectroscopy.

  • Original language description

    Molecular dynamics simulations in an NPT ensemble combined with temperature dependent IR spectroscopic measurements were used to study the phase transitions in a molecular crystal of a mesogenic diol - 4,4'-bis(6-hydroxy-1-hexyloxy)biphenyl(D). A molecule of D consists of two distinct parts: a stiff biphenyl group and two flexible (CH 2 ) 6 OH chains. The potential energy was calculated using the pcff_300 force field in Cerius 2 modelling environment.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    BM - Solid-state physics and magnetism

  • OECD FORD branch

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2001

  • 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 Molecular Structure

  • ISSN

    0022-2860

  • e-ISSN

  • Volume of the periodical

    559

  • Issue of the periodical within the volume

    1-3

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    9

  • Pages from-to

    209-217

  • UT code for WoS article

  • EID of the result in the Scopus database