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Updated: Oct 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Geometric Analysis of a System with Chemical Interactions
Dmitry Gromov1, Alexander Toikka2
1Faculty of Applied Mathematics and Control Processes, St. Petersburg State University, 199034 St. Petersburg, Russia.
Abstract:
In this paper, we present some initial results aimed at defining a framework for the analysis of thermodynamic systems with additional restrictions imposed on the intensive parameters. Specifically, for the case of chemical reactions, we considered the states of constant affinity that form isoffine submanifolds of the thermodynamic phase space. Wer discuss the problem of extending the previously obtained stability conditions to the considered class of systems.
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