Russian scientists from MIPT have developed a new model that accurately describes the transition of liquid crystals from a chaotic (isotropic) phase to an ordered (nematic) one. Liquid crystals are substances that have properties between liquids and solids. In the nematic phase, the molecules are elongated and aligned parallel to each other, which is important for the operation of LCD displays, "smart" glasses, and lenses with variable focus.
For modeling, the researchers used the classical GAFF computer model, which is usually used to calculate interactions between atoms. Using the well-studied liquid crystal 5CB as an example, they were able to track how molecules change their behavior when the temperature changes, and obtained results very close to experimental ones in terms of density and degree of molecular order.
The scientists noticed that the model slightly underestimates the mobility of molecules (diffusion coefficient), probably due to strong intermolecular bonds, which makes the nematic phase seem more stable in the model than in reality.
The new approach will help to create modern devices based on liquid crystals faster and more accurately, and will also improve understanding of molecular processes, which is important for industry and science.
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