Markov State Model of Ion Assembling Process.
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.
Department for Mathematics and Computer Science, Freie Universität Berlin , Arnimallee 6, 14195 Berlin, Germany.|Institute for Microbiology and Genetics, Georg-August-University Göttingen , Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Roman
R
Shevchuk