Thermodynamic Equilibrium in Open Chemical Systems

TL;DR

This paper introduces a new model for equilibrium in open chemical systems, incorporating a linear dependence of reaction shift on external forces, and provides a method to analyze open system equilibria using thermodynamic simulations.

Contribution

The paper proposes a novel equilibrium model for open chemical systems that includes a non-traditional parabolic term, extending traditional thermodynamics to account for external influences.

Findings

The model shows a linear relationship between the logarithm of activity coefficients and reaction extent.

Numerical simulations support the premise of the new equilibrium model.

The method enables analysis of open system equilibria using thermodynamic computer simulations.

Abstract

The article presents new model of equilibrium in open chemical systems suggesting a linear dependence of the reaction shift from equilibrium in presence of the external thermodynamic force. Basic equation of this model contains traditional logarithmic term and a non-traditional parabolic term. At isolated equilibrium the non-traditional term equals to zero turning the whole equation to the traditional form of constant equation. This term coincides with the excessive thermodynamic function revealing linear relationship between logarithm of the thermodynamic activity coefficient and reaction extent at open equilibrium. Discovered relationship prompts us to use in many systems a combination of the linearity coefficient and reaction shift from true equilibrium rather then activity coefficients. The coefficient of linearity can be found by thermodynamic computer simulation while the shift is an independent variable defining the open equilibrium state. Numerical data obtained by various simulation techniques proved premise of the method of chemical dynamics.