In this paper, we model the configurations of a system of hard rods by viewing each rod in a cell formed by its neighbours. By minimising the free energy in the model and performing molecular dynamics, where, in both cases, the shape of the cell is a free parameter, we obtain the equilibrium orientational order parameter, free energy and pressure of the system. Our model enables the calculation of anisotropic stresses exerted on the walls of the cell due to shape change of the rod in photoisomerisation. These results are a key step towards understanding molecular shape change effects in photomechanical systems under illumination.
A confined rod: mean field theory for hard rod-like particles
Virga, Epifanio G.;
2024-01-01
Abstract
In this paper, we model the configurations of a system of hard rods by viewing each rod in a cell formed by its neighbours. By minimising the free energy in the model and performing molecular dynamics, where, in both cases, the shape of the cell is a free parameter, we obtain the equilibrium orientational order parameter, free energy and pressure of the system. Our model enables the calculation of anisotropic stresses exerted on the walls of the cell due to shape change of the rod in photoisomerisation. These results are a key step towards understanding molecular shape change effects in photomechanical systems under illumination.File in questo prodotto:
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