ReaxFF-based nonadiabatic dynamics method for azobenzene derivatives

Abstract

ReaxFF reactive force fields have been parametrized for the ground and first excited state of azobenzene and its derivatives. In addition, an extended set of ab initio reference data ensures wide applicability, including to azosystems in complex environments. Based on the optimized force fields, nonadiabatic surface hopping simulations produce photoisomerization quantum yields and decay times of azobenzene, both in the gas-phase and in n-hexane solution, in reasonable agreement with higher level theory and experiment. The simulation of the ring-opening of cyclobutene triggered by the photoisomerization of azobenzene in a macrocycle highlights the advantages of a reactive force field model.

Photoresponsive Azobenzene Nanocluster-Modified Liposomes: Mechanism Analysis Combining Experiments and Simulations

“…After the pretreatment, molecular dynamics simulations were conducted using LAMMPS software, 37 based on the reactive force field (ReaxFF) parameters optimized for azobenzene compounds as proposed by Osthues and Doltsinis. 38 The NVT ensemble was employed, with the temperature gradually increasing from 300 to 345 K. A total of 100 ns of simulations were performed with a time step of 0.25 ps. Thermodynamic data and snapshots were output every 200 steps, and atomic trajectories along with simulation outcomes were analyzed by using the OVITO software.…”

Photoswitchable arylazopyrazoles surfactants at the water-air interface: a microscopic perspective

“…There is no direct possibility to transfer these force field parameters to the simulation of AAP. More comprehensive Reactive force field ReaxFF 28 parameters have been recently estimated to model azobenzene and its derivatives including AAPs but modeling larger systems with ReaxFF is difficult due to the resulting computational load. Furthermore, the Generalized Amber Force Fields have been successfully applied to model the interaction between AAP molecules and water 29 .…”