On Differences between Deterministic and Stochastic Models of Chemical Reactions: Schlögl Solved with ZI-Closure

• Main Authors: Michail Vlysidis, Yiannis N. Kaznessis
• Format: Article
• Language: English
• Published: MDPI AG 2018-09-01
• Series: Entropy
• Subjects: closure scheme; maximum entropy; non-equilibrium steady state; Schlögl
• Online Access: http://www.mdpi.com/1099-4300/20/9/678

Deterministic and stochastic models of chemical reaction kinetics can give starkly different results when the deterministic model exhibits more than one stable solution. For example, in the stochastic Schlögl model, the bimodal stationary probability distribution collapses to a unimodal distribution when the system size increases, even for kinetic constant values that result in two distinct stable solutions in the deterministic Schlögl model. Using zero-information (ZI) closure scheme, an algorithm for solving chemical master equations, we compute stationary probability distributions for varying system sizes of the Schlögl model. With ZI-closure, system sizes can be studied that have been previously unattainable by stochastic simulation algorithms. We observe and quantify paradoxical discrepancies between stochastic and deterministic models and explain this behavior by postulating that the entropy of non-equilibrium steady states (NESS) is maximum.