The influence of the quencher concentration on the rate of simple bimolecular reaction: Molecular dynamics study. II

Abstract

In this paper new results of the simulations [M. Litniewski, J. Chem. Phys. 123, 124506 (2005)] on the influence of the quencher concentration on the reaction A+B-->C+B for the identical soft sphere system are presented. The problem is generalized by considering also the case when the spheres are immersed in the Brownian medium. A significant difference between simple deterministic systems and the Brownian ones is found: the excess in the rate coefficient for the Brownian system is constant and positive, except for very short times. The reaction has been simulated for a very long time, but any tendency to decrease the excess has not been noted. It is also shown that the relative excess in the surviving probability is a universal quadratic function of the quencher concentration for the range of time much longer than the result from the previous simulations. A very strong correlation between the excess in the relative value of spatial correlations between the reagents and the excess in the rate coefficient is shown. It is also shown that the A-A and A-C interactions have some influence on the excess values. A simple model for this effect is presented.

Effect of Cathode–Anode Distance on Field Emission Properties for Carbon Nanotube Film Emitters

“…Further simulations have been performed by applying the method of prerecorded trajectory of Gorecki [19][20][21], which enabled one to consider chemical systems corresponding to 10 7 -10 9 particles. Many interesting and surprising results have been obtained and analysed [21][22][23]. The most important of the results and the simulation method are presented and discussed in this work.…”

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

“…18 In further simulations the accuracy has been significantly improved by applying the method of prerecorded trajectory. A surprising result was that the excess in the rate coefficient appeared to be positive for the whole simulation time of the Brownian systems 22 as well as for quite long time for the deterministic liquids. A surprising result was that the excess in the rate coefficient appeared to be positive for the whole simulation time of the Brownian systems 22 as well as for quite long time for the deterministic liquids.…”

“…The interactions between quenchers were also taken into account in the simulation of Senapati et al 17 First attempt to estimate the excess in k͑t , c͒ ͑denoted by ⌬k͒ was done in 2005. [19][20][21] Many interesting results for liquids, [21][22][23] the Brownian systems, 22,23 and gas 23 have been obtained. [19][20][21] Many interesting results for liquids, [21][22][23] the Brownian systems, 22,23 and gas 23 have been obtained.…”

“…[19][20][21] Many interesting results for liquids, [21][22][23] the Brownian systems, 22,23 and gas 23 have been obtained. 21,22 Very recent simulations 24 have shown that the reason of the positive values are the interactions between B molecules. 21,22 Very recent simulations 24 have shown that the reason of the positive values are the interactions between B molecules.…”

Concentration effects on the rates of irreversible diffusion-influenced reactions

“…26,27 Seki et al investigated the EV effect (site blocking effect) on diffusionmediated reactions based on a lattice model with prohibited double occupancy of the lattice sites. [28][29][30][31] They considered the effects of excluded volumes of inert particles as well as those of reactants, and the theoretical rate expressions were assessed by Monte Carlo simulations.…”