Fig. 5: Simulation of micro-reversibility of bond breaking interactions.
From: Implementing reactivity in molecular dynamics simulations with harmonic force fields
Tensile stress was applied to a model of aligned polyacrylonitrile (PAN) chains up to failure, followed by compression and allowing bond forming interactions using the reactive INTERFACE force field (IFF-R) and REACTER47. Bond breaking and bond formation occurred in a single, continuous simulation. a An initial, energy-minimized structure of 9 aligned PAN chains. 4 chains are shown in color to highlight the formation of 4 corresponding 4 PAN oligomers after chains failure and allowing reconnection of new bonds. b Bond failure during application of tensile stress in molecular dynamics simulation with IFF-R. c Compression of the disconnected structure from (b) and allowance of bond formation between broken chain ends using REACTER. Red, green, blue, and purple chains reacted with uncolored chains and formed 4 new polymer strands. A simplistic assumption of reversible bond formation was made for demonstration purposes. Specific mechanisms and statistical reactivity can be incorporated in detailed simulations.
