1204.0178 (Daniele De Martino)

A theorem for the thermodynamics of chemical reaction networks at steady
state    [PDF]

Daniele De Martino

In this article the Gordan theorem is applied to the thermodynamics of a chemical reaction network at steady state. From a theoretical viewpoint it states that the exclusion (presence) of closed reactions loops makes possible (impossible) the definition of a thermodynamic potential and vice versa. On the computational side, it reveals that calculating reactions free energy and correcting reaction fluxes from infeasible loops are dual problems whose solutions are alternatively inconsistent. The relevance of this result for applications is discussed with an example in the field of constraints-based modeling of cellular metabolism where it leads to efficient and scalable methods to afford the energy balance analysis.

View original: http://arxiv.org/abs/1204.0178