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  1. Article ; Online: Chemometric approaches to resolving base oil mixtures.

    Ellick, Samuel / Wicking, Christianne / Hancock, Thomas / Whitmarsh, Samuel / Arthur, Christopher J / Gates, Paul J

    Rapid communications in mass spectrometry : RCM

    2021  Volume 36, Issue 1, Page(s) e9214

    Abstract: Rationale: In the lubrication industry, commercial base oils are commonly made up of blends of base oil stocks from different sources in different ratios to reduce production costs and modulate rheological properties. This practice introduces complexity ...

    Abstract Rationale: In the lubrication industry, commercial base oils are commonly made up of blends of base oil stocks from different sources in different ratios to reduce production costs and modulate rheological properties. This practice introduces complexity in lubricant design because as the chemistry of the base oil becomes more complicated, it can become harder to formulate the base oil - particularly when the ratio of the original base oil stocks is unknown.
    Methods: In this study, field ionisation mass spectrometry is used to collect chemical information on a range of base oil mixtures. The resultant data are processed within the Python workspace where molecular formulae are assigned to the components and statistical analyses are performed. A variety of regression techniques including regularised linear models and automated machine learning are evaluated on the data.
    Results: The use of an automated machine learning pipeline yields insight into effective modelling strategies that could be applied to the data obtained. The best results were obtained using polynomial feature generation combined with ridge cross-validation regression. Overall, with this methodology it is possible to resolve the ratio of group 2 and group 3 base oil within a blended mixture to an accuracy of ±5%.
    Conclusions: The strategies outlined in this study show how modern data science and chemometrics can be applied successfully to resolve the ratio of a complex mixture.
    Language English
    Publishing date 2021-10-19
    Publishing country England
    Document type Journal Article
    ZDB-ID 58731-x
    ISSN 1097-0231 ; 0951-4198
    ISSN (online) 1097-0231
    ISSN 0951-4198
    DOI 10.1002/rcm.9214
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: Role of Iron Speciation in Oxidation and Deposition at the Hexadecane–Iron Interface

    Antonio, Emma N / Wicking, Christianne / Filip, Sorin / Ryan, Mary P / Heutz, Sandrine

    ACS applied materials & interfaces. 2020 Apr. 07, v. 12, no. 16

    2020  

    Abstract: Interactions between iron surfaces and hydrocarbons are the basis for a wide range of materials synthesis processes and novel applications, including sensing. However, in diesel engines these interactions can lead to deposit formation that reduces ... ...

    Abstract Interactions between iron surfaces and hydrocarbons are the basis for a wide range of materials synthesis processes and novel applications, including sensing. However, in diesel engines these interactions can lead to deposit formation that reduces performance, lowers efficiency, and increases emissions. Here, we present a global study to understand deposition at iron–hexadecane interfaces. We use a combination of spectroscopy, microscopy, and mass spectrometry to investigate surface reactions, bulk chemistry, and deposition processes. A dynamic equilibrium between the oxidation products, both at the surface and in solution, determines the deposition at the surface. Considering the solution and the surface in parallel, we find that the iron speciation affects the morphology, composition, and quantity of the deposit at the surface, as well as the oxidation of hexadecane. Fe(II) and Fe(III) both promote the decomposition of peroxides—intermediates in the oxidation of hexadecane—but through noncatalytic and catalytic mechanisms, respectively. In contrast, Fe(0) is proposed to initiate hexadecane autoxidation during its oxidation to Fe(III). We find that in all cases, the surfaces exclusively contain Fe(III) following heat treatment with hexadecane. Upon subsequent exposure at room temperature, Fe(III) species are found to promote oxidation; this finding is particularly concerning for hybrid vehicles where longer time periods are expected between engine operation. Our work provides a foundation for the development of strategies that disrupt the role of iron in the degradation of hexadecane to ultimately reduce oxidation and deposition in diesel engines.
    Keywords ambient temperature ; autoxidation ; catalytic activity ; diesel engines ; emissions ; heat treatment ; hexadecane ; iron ; mass spectrometry ; microscopy ; vehicles (equipment)
    Language English
    Dates of publication 2020-0407
    Size p. 19140-19152.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1944-8252
    DOI 10.1021/acsami.9b22983
    Database NAL-Catalogue (AGRICOLA)

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  3. Article ; Online: Role of Iron Speciation in Oxidation and Deposition at the Hexadecane-Iron Interface.

    Antonio, Emma N / Wicking, Christianne / Filip, Sorin / Ryan, Mary P / Heutz, Sandrine

    ACS applied materials & interfaces

    2020  Volume 12, Issue 16, Page(s) 19140–19152

    Abstract: Interactions between iron surfaces and hydrocarbons are the basis for a wide range of materials synthesis processes and novel applications, including sensing. However, in diesel engines these interactions can lead to deposit formation that reduces ... ...

    Abstract Interactions between iron surfaces and hydrocarbons are the basis for a wide range of materials synthesis processes and novel applications, including sensing. However, in diesel engines these interactions can lead to deposit formation that reduces performance, lowers efficiency, and increases emissions. Here, we present a global study to understand deposition at iron-hexadecane interfaces. We use a combination of spectroscopy, microscopy, and mass spectrometry to investigate surface reactions, bulk chemistry, and deposition processes. A dynamic equilibrium between the oxidation products, both at the surface and in solution, determines the deposition at the surface. Considering the solution and the surface in parallel, we find that the iron speciation affects the morphology, composition, and quantity of the deposit at the surface, as well as the oxidation of hexadecane. Fe(II) and Fe(III) both promote the decomposition of peroxides-intermediates in the oxidation of hexadecane-but through noncatalytic and catalytic mechanisms, respectively. In contrast, Fe(0) is proposed to initiate hexadecane autoxidation during its oxidation to Fe(III). We find that in all cases, the surfaces exclusively contain Fe(III) following heat treatment with hexadecane. Upon subsequent exposure at room temperature, Fe(III) species are found to promote oxidation; this finding is particularly concerning for hybrid vehicles where longer time periods are expected between engine operation. Our work provides a foundation for the development of strategies that disrupt the role of iron in the degradation of hexadecane to ultimately reduce oxidation and deposition in diesel engines.
    Language English
    Publishing date 2020-04-07
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.9b22983
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    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.

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