TY - JOUR

T1 - The effect of an electric field on the reaction kinetics of a charge carrier migrating within a one-dimensional chain

AU - Chetverikov, Artem O

AU - Borovkov, Vsevolod I

N1 - The authors thank Dr. Alexey Nenashev for useful discussions and acknowledge the financial support from the Russian Science Foundation (Project No. 21-13-00278). © 2023 Author(s). Published under an exclusive license by AIP Publishing.

PY - 2023/12/7

Y1 - 2023/12/7

N2 - The aim of this study is to suggest a novel approach for estimating the intramolecular mobility of a charge carrier that migrates within a polymer chain and is involved in a pair reaction with a particle located on the same chain. The approach is based on the effect of an external electric field on the migration rate and, consequently, the kinetics of the reaction. As a first step, this problem is considered a stochastic one-step process with absorbing and reflecting boundaries, and an analytical solution is obtained in the case that the second reactant is immobile. With the use of computer simulations of stochastic migration, the effect of the mobility of both reactants and the influence of the Coulomb interaction between them are considered. It is found that the ratio of the pair reaction rates with and without an external field is relatively little dependent on these factors and that the analytical expressions derived can be applied to estimate the relative mobility of recombining particles with accuracy better than a factor of two in many realistic situations.

AB - The aim of this study is to suggest a novel approach for estimating the intramolecular mobility of a charge carrier that migrates within a polymer chain and is involved in a pair reaction with a particle located on the same chain. The approach is based on the effect of an external electric field on the migration rate and, consequently, the kinetics of the reaction. As a first step, this problem is considered a stochastic one-step process with absorbing and reflecting boundaries, and an analytical solution is obtained in the case that the second reactant is immobile. With the use of computer simulations of stochastic migration, the effect of the mobility of both reactants and the influence of the Coulomb interaction between them are considered. It is found that the ratio of the pair reaction rates with and without an external field is relatively little dependent on these factors and that the analytical expressions derived can be applied to estimate the relative mobility of recombining particles with accuracy better than a factor of two in many realistic situations.

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85178564040&origin=inward&txGid=63bac59022b3df9765099d123e377ec0

U2 - 10.1063/5.0179891

DO - 10.1063/5.0179891

M3 - Article

C2 - 38047507

VL - 159

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 21

M1 - 214105

ER -