Skačej Gregor
Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, SI-1000 Ljubljana, Slovenia.
Phys Rev E. 2024 May;109(5):L052701. doi: 10.1103/PhysRevE.109.L052701.
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.
本文提出了一种对模型 Gay-Berne 液晶中气压热效应的粗粒度分子蒙特卡罗模拟，采用所谓的间接方法，即通过将热力学论据应用于模拟的压力、密度和温度之间的平衡关系来获得热响应。通过模拟，估计了各向同性向列相和向列相-近晶相转变过程中的效应大小，以及这些转变之外交换的热量，以评估其在新型冷却和热泵应用中的潜力。在绝热条件下，预计压力诱导的相变会导致温度变化几度开尔文。作为模拟的副产品，还获得了所研究的 Gay-Berne 流体的近似部分相图。
