The radial distribution function <i>g</i>(<i>r</i>) and the orientational correlation functions <i>g</i>₂(<i>r</i>) at various temperatures for small molecular, MCLCP and SCLCP systems.

<p>The three vertical dash lines label the location of the side-by-side and cross, the 2^nd nearest side-by-side and T-shape, and the end-to-end packing of mesogens from left to right.</p

The average end-to-end distance (<i>R</i>_<i>f</i>) of backbone for MCLCP and SCLCP.

<p>The average end-to-end distance (<i>R</i>_<i>f</i>) of backbone for MCLCP and SCLCP.</p

The average simulation cost per step of GALAMOST and LAMMPS for pair force, neighbor list and integration, the three major time consuming functions in MD simulation.

<p>The average simulation cost per step of GALAMOST and LAMMPS for pair force, neighbor list and integration, the three major time consuming functions in MD simulation.</p

The average simulation cost per step of GALAMOST (GALA) and LAMMPS (LAMM) with the GB (+GB) or the MGB (+MGB) interaction as a function of the number of particles in simulation systems.

<p>The average simulation cost per step of GALAMOST (GALA) and LAMMPS (LAMM) with the GB (+GB) or the MGB (+MGB) interaction as a function of the number of particles in simulation systems.</p

Snapshots of typical phases for mesogens in small molecules (up), MCLCP (middle) and SCLCP (bottom) with temperature increasing from left to right.

<p>Snapshots of typical phases for mesogens in small molecules (up), MCLCP (middle) and SCLCP (bottom) with temperature increasing from left to right.</p

The vectors and parameters of two interacted ellipsoids (left), the interaction profile of GB potential (solid lines) and its modified form (MGB, dotted lines).

<p>Interaction profiles in four orientations including side-by-side, cross, T-shape and end-to-end from left to right are presented.</p

Orientational order parameter <i>S</i> of mesogens in small molecules as a function of temperature and simulation approaches.

<p>Orientational order parameter <i>S</i> of mesogens in small molecules as a function of temperature and simulation approaches.</p

Schematics of LC molecules (A) in small molecular LC (SMALL, B), main-chain polymers (MCLCP, C) and side-chain polymers (SCLCP, D).

<p>Ellipsoids are mesogens, spheres are backbone connectors in SCLCP and the springs demonstrate harmonic interactions. <i>θ</i> is the angle between the major axis of the two adjacent GB mesogens (<b>u</b>_<i>i</i>, <b>u</b>_<i>j</i>) for MCLCP (C), while it is the angle between the major axis of the GB mesogen (<b>u</b>_<i>i</i>) and the vector from the center of the GB mesogens to the adjacent LJ beads on backbone (<b>r</b>_<i>ij</i>) for SCLCP (D). The site-site vector <b>S</b>_<i>ij</i> connects the two adjacent GB/GB sites or GB/LJ sites placed in terminal position for MCLCP and SCLCP, respectively.</p

The phase diagram of mesogens in small molecular LC obtained by GPU-accelerated simulation equipped with coarse grained GB potential.

<p>Solid circles mark our simulation results and lines are plotted for guide only. The X-axis is converted to number density for the comparison with de Miguel’s report.</p

The orientational order parameter <i>S</i>, the probability of the local orientation <i>P</i> (a, b), and the second virial coefficient <i>A</i>₂ (c, d) as a function of temperature for mesogens in small molecular, SCLCP and MCLCP systems.

<p>Insert in (c) illustrated the multi-domain nematic phase for SCLCP system.</p