The network simulation method: a useful tool for locating the kinetic–thermodynamic switching point in complex kinetic schemes‡

Literature Information

Publication Date 2014-10-02
DOI 10.1039/C4CP02079K
Impact Factor 3.676
Authors

Manuel Caravaca, Pilar Sanchez-Andrada, Antonio Soto, Mateo Alajarin


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Abstract

The kinetic-thermodynamic switching point of a multistep process, whose reaction mechanism has been elucidated by DFT calculations, can be calculated by means of an efficient model based on the Network Simulation Method (NSM). This method can solve, fast and effectively, a difficult system of differential equations derived from a complex kinetic scheme by establishing a formal equivalence between the chemical system and an electrical network. The NSM employs very short simulation times to determine the dependence of the switching time on the temperature, a fundamental topic to take control over the product composition which has not been treated exhaustively so far, and that could be applied for synthetic purposes avoiding laborious and costly experimental trials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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