Salgado-Blanco Daniel, Díaz-Herrera Enrique, Mendoza Carlos I
Cátedras CONACyT-Centro Nacional de Supercómputo, Instituto Potosino de Investigación Científica y Tecnológica, Camino a la Presa San José 2055, 78216, San Luis Potosí, Mexico.
J Phys Condens Matter. 2019 Mar 13;31(10):105101. doi: 10.1088/1361-648X/aaf843. Epub 2018 Dec 12.
In this study we have performed molecular dynamics simulations to study a Gay-Berne discotic fluid confined in a slab geometry for a fixed confinement length. Four different anchoring strengths with a homeotropic (face-on) configuration were studied. We found that changing the anchoring strength changes the normal component of the stress tensor, which in turn changes the density of the system's bulk. This phenomenon leads to a shift in the isotropic-nematic transition temperature. We observe that the temperature regions where the nematic phase is present diminishes as the anchoring strength increases. The anchoring strength also affects the nematic-columnar coexistence temperature-region: it spans over more temperatures at higher anchoring strengths.
在本研究中，我们进行了分子动力学模拟，以研究在固定限制长度的平板几何结构中受限的盖伊-伯恩盘状流体。研究了四种不同锚定强度且呈垂直排列（面内）构型的情况。我们发现，改变锚定强度会改变应力张量的法向分量，进而改变系统本体的密度。这种现象导致各向同性-向列相转变温度发生偏移。我们观察到，随着锚定强度的增加，向列相存在的温度区域会减小。锚定强度还会影响向列相-柱状相共存温度区域：在较高锚定强度下，它跨越的温度范围更广。
