External field-induced caloric effects in liquid crystals from molecular simulation

Aupič, Polona (author), Potisk, Tilen (author), Svenšek, Daniel (author), Skačej, Gregor (author)

In the search for alternative, environmentally friendly refrigeration technologies, caloric effects play an important role. Over the past years, liquid crystals have emerged as promising caloric materials. Here, we present a molecular simulation study of the electrocaloric and magnetocaloric effect in liquid crystals exhibiting a nematic–isotropic phase transition. The indirect approach for determining the caloric response is used in combination with molecular dynamics simulations based on the Gay–Berne model. The simulations confirm that the largest response is present at temperatures just above the phase transition and predict the magnitude of the electrocaloric response to be ∼1.6 kJ/kg for an applied electric field of 1600 kV/cm. A much weaker magnetocaloric response is predicted, ∼0.4 kJ/kg for an applied magnetic field of 200 T, indicating that electric fields are much more promising for use in applications than magnetic fields.

• Language: English
• Keywords: molecular simulations, molecular dynamics, liquid crystals, electrocaloric effect
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FMF - Faculty of Mathematics and Physics
• Publication status: Published
• Publication version: Author Accepted Manuscript
• Year: 2025
• Number of pages: 044902-1-044902-7
• Numbering: Vol. 163, iss. 4
• PID: 20.500.12556/RUL-170981
• UDC: 536.91
• ISSN on article: 0021-9606
• DOI: 10.1063/5.0287354
• COBISS.SI-ID: 243741955
• Publication date in RUL: 24.07.2025

Record is a part of a journal

• Title: The Journal of chemical physics
• Shortened title: J. chem. phys.
• Publisher: American Institute of physics
• ISSN: 0021-9606
• COBISS.SI-ID: 5253893

Secondary language

• Language: Slovenian
• Keywords: molekulske simulacije, molekulska dinamika, tekoči kristali, elektrokalorični pojav