Two separate reaction pathways exist for activation: spiropyran to merocyanine isomer 1 and spiropyran to merocyanine isomer 2. The pathways have similar but distinct force dependent energy barriers for both the forward and reverse reactions. Both end products fluoresce.
Kinetics of activation under constant force highlighting the role of force distributed about a mean (a) force distribution (b) activation at constant force resulting from force distribution. σ indicates standard deviation divided by mean force ( ).
Response from molecular dynamics simulation of crosslinked PMMA under monotonic simple shear. (a) Shear stress versus shear strain as a function of strain rate with experimental data for reference, (b) Local force versus shear strain for the crosslinks and backbone including result of function used to convert stress to local force.
Experimental and simulated response of SP-linked crosslinked PMMA under monotonic torsional loading. (a) Shear stress vs shear strain at three different strain rates. (b) Representative evolution of state variables related to capturing the yield peak and post yield hardening.
Experimental and simulated activation response of SP-linked crosslinked PMMA under monotonic torsional loading. (a) Activation vs shear strain for model with no fitting parameters, (b) Activation vs shear strain for model including a force distribution.
Experimental and simulated response of SP-linked crosslinked PMMA under constant torque at torque levels below the monotonic yield peak. (a) Shear strain vs time (b) Activation vs time. Experimental data indicate the minimum and maximum of 4–5 experiments conducted at each torque value ( ).
Material parameters for continuum mechanical model. # indicates parameter taken directly from Srivistava et al. (2009).
Discretization of normal distribution of effective forces and corresponding weights.
Results from ab initio FMPES-MEP simulations of the reversible conversion of SP to MC under constant force.
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