Description

Reaction models are important for many engineering tasks, such as the optimization of internal combustion engines or production lines in the chemical industry. The automated reaction space exploration method ChemTraYzer attempts to alleviate the often time-consuming reaction model development process. ChemTraYzer uses reactive Molecular Dynamics (rMD) simulations to find the underlying reactions of the reaction process. Coupling the rMD output to quantum-mechanical reoptimizations of reactant, product and transition state (TS) geometries and to transition state theory, allows ChemTraYzer to produce kinetic and thermochemical data with the low uncertainties,which are required for many reaction model applications. In this thesis, I address two major issues of the ChemTraYzer method. First, I introduce two acceleration techniques for the rMD simulations, the pressure-accelerated Dynamics (pAD) and ChemTraYzer-Temperature-Accelerated Dynamics (ChemTraYzer-TAD) methods, to extend the app

Novel Acceleration Methods and Improved Transition State Finding Approaches for the Automatic Exploration of Reaction Networks

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Paperback by Ph.D. Krep Dr Lukas

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Reaction models are important for many engineering tasks, such as the optimization of internal combustion engines or production lines in... Read more

    Publisher: Verlag G. Mainz
    Publication Date: 1/24/2023
    ISBN13: 9783958864801, 978-3958864801
    ISBN10: 3958864805

    Non Fiction , Technology, Engineering & Agriculture , Education

    Description

    Reaction models are important for many engineering tasks, such as the optimization of internal combustion engines or production lines in the chemical industry. The automated reaction space exploration method ChemTraYzer attempts to alleviate the often time-consuming reaction model development process. ChemTraYzer uses reactive Molecular Dynamics (rMD) simulations to find the underlying reactions of the reaction process. Coupling the rMD output to quantum-mechanical reoptimizations of reactant, product and transition state (TS) geometries and to transition state theory, allows ChemTraYzer to produce kinetic and thermochemical data with the low uncertainties,which are required for many reaction model applications. In this thesis, I address two major issues of the ChemTraYzer method. First, I introduce two acceleration techniques for the rMD simulations, the pressure-accelerated Dynamics (pAD) and ChemTraYzer-Temperature-Accelerated Dynamics (ChemTraYzer-TAD) methods, to extend the app

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