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Updated: Dec 22, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Law of Mass Action Type Chemical Mechanisms for Modeling Autocatalysis and Hypercycles: Their Role in the
1Department of Inorganic Chemistry, Faculty of Sciences, University of Pécs, Ifjúság u. 6., H-7624, Pécs, Hungary.
Abstract:
One of our most appealing challenge is to unravel the role of a presumably autocatalytic system in controlling the origin and spreading of Life on our entire planet. Here we show that in the simplest autocatalytic loop involving reactions capable of self-replication and obeying law of mass action kinetics, concentration growth of the autocatalyst may be characterized by parametrization of direct and autocatalytic pathways rather than by kinetic orders of the autocatalyst. Extending this model by feasible elementary steps allows us to outline super-exponential growth where kinetic order of the autocatalyst is higher than unity. Furthermore, it is shown in case of the simplest hypercycle that such a situation might appear where the otherwise more sluggish autocatalytic route receives a decisive support from the crosscatalytic pathway to become an apparently stronger autocatalytic loop even if the other route contains a more efficient autocatalysis. If the hypercycle is performed under flow conditions selection of autocatalyst depends on kinetic and flow parameters influenced by external factors mimicking that the most adaptive loop of hypercycle eventually finds its wining way in the evolutionary race.
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