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  1. Article ; Online: On the dual behaviour of water in octanol-rich aqueous

    Požar, Martina / Bolle, Jennifer / Dogan-Surmeier, Susanne / Schneider, Eric / Paulus, Michael / Sternemann, Christian / Perera, Aurélien

    Physical chemistry chemical physics : PCCP

    2024  Volume 26, Issue 5, Page(s) 4099–4110

    Abstract: ... ...

    Abstract Aqueous
    Language English
    Publishing date 2024-01-31
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp04651f
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations

    Požar, Martina / Bolle, Jennifer / Sternemann, Christian / Perera, Aurélien

    Journal of physical chemistry. 2020 Aug. 28, v. 124, no. 38

    2020  

    Abstract: The X-ray scattering intensities (I(k)) of linear alkanols OH(CH₂)ₙ₋₁CH₃ obtained from experiments (methanol to 1-undecanol) and computer simulations (methanol to 1-nonanol) of different force field models are comparatively studied particularly in order ... ...

    Abstract The X-ray scattering intensities (I(k)) of linear alkanols OH(CH₂)ₙ₋₁CH₃ obtained from experiments (methanol to 1-undecanol) and computer simulations (methanol to 1-nonanol) of different force field models are comparatively studied particularly in order to explain the origin and the properties of the scattering pre-peak in the k-vector range 0.3–1 Å–¹. The experimental I(k) values show two apparent features: the pre-peak position kP decreases with increasing n, and more intriguingly, the amplitude AP goes through a maximum at 1-butanol (n = 4). The first feature is well reproduced by all force-field models, while the second shows strong model dependence. The simulations reveal various shapes of clusters of the hydroxyl head-group from n>2. kP is directly related to the size of the meta-objects corresponding to such clusters surrounded by their alkyl tails. The explanation of the AP turnover at n = 4 is more involved in terms of cancellations of atom–atom structure factor S(k) contributions related to domain ordering. The flexibility of the alkyl tails tends to reduce the cross contributions, thus revealing the crucial importance of this parameter in the models. Force fields with all-atom representation are less successful in reproducing the pre-peak features for smaller alkanols, n<6, possibly because they blur the charge ordering process since all atoms bear partial charges. The analysis clearly shows that it is not possible to obtain a model-free explanation of the features of I(k).
    Keywords Ursidae ; X-radiation ; butanol ; computers ; methanol ; microstructure
    Language English
    Dates of publication 2020-0828
    Size p. 8358-8371.
    Publishing place American Chemical Society
    Document type Article
    Note NAL-AP-2-clean
    ISSN 1520-5207
    DOI 10.1021/acs.jpcb.0c05932
    Database NAL-Catalogue (AGRICOLA)

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  3. Article ; Online: On the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations.

    Požar, Martina / Bolle, Jennifer / Sternemann, Christian / Perera, Aurélien

    The journal of physical chemistry. B

    2020  Volume 124, Issue 38, Page(s) 8358–8371

    Abstract: The X-ray scattering intensities ( ...

    Abstract The X-ray scattering intensities (
    Language English
    Publishing date 2020-09-14
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.0c05932
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  4. Article ; Online: Isomeric effects in structure formation and dielectric dynamics of different octanols.

    Bolle, Jennifer / Bierwirth, S Peter / Požar, Martina / Perera, Aurélien / Paulus, Michael / Münzner, Philipp / Albers, Christian / Dogan, Susanne / Elbers, Mirko / Sakrowski, Robin / Surmeier, Göran / Böhmer, Roland / Tolan, Metin / Sternemann, Christian

    Physical chemistry chemical physics : PCCP

    2021  Volume 23, Issue 42, Page(s) 24211–24221

    Abstract: The understanding of the microstructure of associated liquids promoted by hydrogen-bonding and constrained by steric hindrance is highly relevant in chemistry, physics, biology and for many aspects of daily life. In this study we use a combination of X- ... ...

    Abstract The understanding of the microstructure of associated liquids promoted by hydrogen-bonding and constrained by steric hindrance is highly relevant in chemistry, physics, biology and for many aspects of daily life. In this study we use a combination of X-ray diffraction, dielectric spectroscopy and molecular dynamics simulations to reveal temperature induced changes in the microstructure of different octanol isomers,
    Language English
    Publishing date 2021-11-03
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d1cp02468j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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