A coarse-grained molecular Monte Carlo simulation of the barocaloric effect in a model Gay-Berne liquid crystal is presented, following the so-called indirect approach wherein the caloric response is obtained from thermodynamic arguments applied to the simulated equilibrium relation between pressure, density, and temperature. From simulation, the magnitude of the effect across the isotropic-nematic and nematic-smectic phase transitions is estimated, together with the heat exchanged outside these transitions, in order to assess its potential for novel cooling and heat pumping applications. Under adiabatic conditions, pressure-induced phase transitions are predicted to result in a temperature variation of a few degrees Kelvin. As a by-product of the simulation, an approximate partial phase diagram of the Gay-Berne fluid under study is also obtained.

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• Elastocaloric effect
• Liquid crystal phase transitions
• Phase diagrams
• Phase transitions
• Specific phase transitions
• Thermal properties
• Liquid crystals
• Nematic liquid crystals
• Smectic liquid crystals
• Coarse graining
• Metropolis algorithm
• Monte Carlo methods