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Elastocaloric effect in liquid crystal elastomers from molecular simulations

ABSTRACT Large-scale molecular simulations of the elastocaloric effect in swollen monodomain main-chain liquid crystal elastomers are performed, following the so-called ‘indirect approach’ where the magnitude of the effect is extracted from the system’s equation of state connecting stress, strain and temperature. The presented isostress off-lattice Monte Carlo simulations are based on the soft-core Gay–Berne potential and predict an elastocaloric temperature increase that exceeds K upon applying an external engineering stress of 100 kPa, which results in an elastocaloric responsivity beyond K/MPa. Graphical Abstract