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September 18, 2026
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Structural properties of cyanobiphenyl nematics doped with gold nanoparticles: The result of MD simulations

Physics Letters A. 2026. No. 576. Article 131388.
Захаров А. В., Düven H., Capar M. I.

Molecular dynamics simulations were carried out to study the structural properties of nematic pentyl 
cyanobiphenyl (5CB) and pentyloxy cyanobiphenyl (5OCB) liquid crystals (LCs) doped with gold nanoparti
cles (GNPs) of different numbers, shapes and sizes. The spherical GNPs of two different radii and rod-like have 
been doped in 5CB and 5OCB cyanobiphenyl liquid crystals. In order to describe the structural properties of 
cyanobiphenyl nematics doped with GNPs, profiles of the orientation distribution function of these systems 
were calculated, as well as a set of order parameters (OPs) 𝑆2𝐿 (𝐿 = 1,2), components of the inertia tensor, 
inertia anisotropy tensor and the biaxiality parameter 𝜆. Our simulation shows that the range of 𝑆2
 values for 5CB+GNPs systems varies from 0.59 for a pure 5CB compound to 0.45 for a 5CB+sherical Au45
 system, while the same 𝑆2 for 5OCB+GNPs systems ranged from 0.61 to 0.57, respectively. The range of 𝜆 values for 5CB+GNPs and 5OCB+GNPs systems varies from 0.019 to 0.020 and from 0.023 to 0.024, respectively.

Research target: Physics
Language: English
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Keywords: gold nanoparticlesжидкие кристаллыliquid crystalsMD simulationsМД-моделированиезолотые наночастицы
Publication based on the results of:
Analytical and computer simulation of wave energy transfer at different length scales (2025)
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