Markov State Model of Ion Assembling Process.

The journal of physical chemistry. A

PubMedID: 27101432

Shevchuk R. Markov State Model of Ion Assembling Process. J Phys Chem A. 2016;.
We study the process of ion assembling in aqueous solution by means of molecular dynamics. In this article, we present a method to study many-particle assembly using the Markov state model formalism. We observed that at NaCl concentration higher than 1. 49 mol/kg, the system tends to form a big ionic cluster composed of roughly 70-90% of the total number of ions. Using Markov state models, we estimated the average time needed for the system to make a transition from discorded state to a state with big ionic cluster. Our results suggest that the characteristic time to form an ionic cluster is a negative exponential function of the salt concentration. Moreover, we defined and analyzed three different kinetic states of a single ion particle. These states correspond to a different particle location during nucleation process.