Description

The accurate prediction of reaction kinetics data, e.g., reaction rate constants, for the microgel synthesis is highly desired because its usage in model-based design approaches promises the development of more specialized microgels and enables new applications. The complexity and the diversity of the microgel synthesis, however, often prevent experimental approaches but depict challenges for prediction approaches, as well. Therefore, this thesis analyzes a wide range of aspects relevant for the microgel synthesis individually and proposes prediction strategies for each.

Here, the focus is on three main aspects: (i) The prediction of reaction kinetics in homogenous liquid reaction environments by combining high-level density functional theory and COSMO-RS, (ii) improving the property prediction of ionic species by applying the Cluster-Continuum approach and analyzing the uncertainty of the reference data, and (iii) enabling the kinetics prediction for inhomogeneous reaction en

Prediction of Reaction Rate Constants for the Synthesis of Microgels

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Paperback by Ph.D. Kroger Dr Leif Christian

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The accurate prediction of reaction kinetics data, e.g., reaction rate constants, for the microgel synthesis is highly desired because its... Read more

    Publisher: Verlag G. Mainz
    Publication Date: 1/18/2021
    ISBN13: 9783958864252, 978-3958864252
    ISBN10: 3958864252

    Non Fiction , Technology, Engineering & Agriculture , Education

    Description

    The accurate prediction of reaction kinetics data, e.g., reaction rate constants, for the microgel synthesis is highly desired because its usage in model-based design approaches promises the development of more specialized microgels and enables new applications. The complexity and the diversity of the microgel synthesis, however, often prevent experimental approaches but depict challenges for prediction approaches, as well. Therefore, this thesis analyzes a wide range of aspects relevant for the microgel synthesis individually and proposes prediction strategies for each.

    Here, the focus is on three main aspects: (i) The prediction of reaction kinetics in homogenous liquid reaction environments by combining high-level density functional theory and COSMO-RS, (ii) improving the property prediction of ionic species by applying the Cluster-Continuum approach and analyzing the uncertainty of the reference data, and (iii) enabling the kinetics prediction for inhomogeneous reaction en

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