Molecular dynamics study on the influence of quencher concentration on the reaction rate for ionic systems

摘要

The influence of concentrations of reagents on the rate of reaction: A + B -> C + B for low density equimolar mixtures of spherically symmetric ions immersed in the Brownian medium has been investigated by performing large scale molecular dynamics simulations. The Coulomb potential of ion-ion interactions is truncated at the cutoff distance large enough to make the kinetics of the reaction independent of its value. The simulations have been performed at conditions close to that for quenching reactions for fluophores. One of the simulation results is that the excess in the rate coefficient Delta k is always positive and converges to a constant value which is two to three orders in magnitude higher than that for the soft spheres immersed in the Brownian medium [Litniewski, J. Chem. Phys. 124, 114502 (2006)]. Delta k is approximately proportional to c however, if the concentration is high, positive deviations [O(c(2))] are noticeable. The simulation results are compared with simple model that bases on the superposition approximation. The model predicts most of the properties of Delta k. The predicted values are about 30%-40% lower than that from the simulations. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2970882]