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Book Synopsis

The design and optimization of complex chemical processes is a key challenge in chemical engineering and requires knowledge of the underlying kinetic model. This information can be obtained from experiments by inverting the reaction mechanism, which needs to be known therefore. Solving this inverse problem, however, is mathematically challenging, if not impossible, and the reaction mechanism is mostly unknown for novel compounds. Both of these challenges are addressed in the present thesis by proposing a novel methodology for forward reaction model development, which is based on exploring chemical space without the need for prior knowledge.

The presently proposed methodology makes use of reactive molecular dynamics simulations to explore the chemistry of gas-phase compounds. In these dynamic simulations the chemical systems are allowed to evolve naturally, based on the atomistic interactions. During this evolution, bond formation and cleavage are traced based on the atomic con

Reaction Models from Reactive Molecular Dynamics

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    A Paperback by Malte Döntgen

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      Book details

      Publisher Verlag G. Mainz
      Published 3/21/2017
      ISBN-13 9783958861565
      978-3958861565
      ISBN-10 3958861563
      Also in:
      Mechanical engineering

      Description

      Book Synopsis

      The design and optimization of complex chemical processes is a key challenge in chemical engineering and requires knowledge of the underlying kinetic model. This information can be obtained from experiments by inverting the reaction mechanism, which needs to be known therefore. Solving this inverse problem, however, is mathematically challenging, if not impossible, and the reaction mechanism is mostly unknown for novel compounds. Both of these challenges are addressed in the present thesis by proposing a novel methodology for forward reaction model development, which is based on exploring chemical space without the need for prior knowledge.

      The presently proposed methodology makes use of reactive molecular dynamics simulations to explore the chemistry of gas-phase compounds. In these dynamic simulations the chemical systems are allowed to evolve naturally, based on the atomistic interactions. During this evolution, bond formation and cleavage are traced based on the atomic con

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