A general framework for straightforward model construction of multi-component thermodynamic equilibrium systems

Abstract

AbstractMathematical modelling of molecular systems helps elucidating complex phenomena in (bio)chemistry. However, equilibrium conditions in systems consisting of more than two components can typically not be analytically determined without assumptions and resulting (semi-)numerical models are not trivial to derive by the non-expert. Here we present a framework for equilibrium models that utilizes a general derivation method capable of generating custom models for complex molecular systems, based on the simple, reversible reactions describing these systems. Several molecular systems are revisited via the framework and demonstrate the simplicity, the generality and validity of the approach. The ease of use of the framework and the ability to both analyze systems and gain additional insights in the underlying parameters strongly aids the analysis and understanding of molecular equilibrium systems. This conceptual framework severely reduces the time and expertise requirements which currently impede the broad integration of these highly valuable models into chemical research.