Fig 1.
The vectors and parameters of two interacted ellipsoids (left), the interaction profile of GB potential (solid lines) and its modified form (MGB, dotted lines).
Interaction profiles in four orientations including side-by-side, cross, T-shape and end-to-end from left to right are presented.
Fig 2.
Schematics of LC molecules (A) in small molecular LC (SMALL, B), main-chain polymers (MCLCP, C) and side-chain polymers (SCLCP, D).
Ellipsoids are mesogens, spheres are backbone connectors in SCLCP and the springs demonstrate harmonic interactions. θ is the angle between the major axis of the two adjacent GB mesogens (ui, uj) for MCLCP (C), while it is the angle between the major axis of the GB mesogen (ui) and the vector from the center of the GB mesogens to the adjacent LJ beads on backbone (rij) for SCLCP (D). The site-site vector Sij connects the two adjacent GB/GB sites or GB/LJ sites placed in terminal position for MCLCP and SCLCP, respectively.
Fig 3.
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.
Fig 4.
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.
Fig 5.
Equilibrium configurations of typical phases with the GB interaction at various temperatures T* = 0.6 and T* = 0.8 obtained by GALAMOST with GB (left), LAMMPS with GB (middle), and GALAMOST with MGB (right).
Fig 6.
Orientational order parameter S of mesogens in small molecules as a function of temperature and simulation approaches.
Fig 7.
The phase diagram of mesogens in small molecular LC obtained by GPU-accelerated simulation equipped with coarse grained GB potential.
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.
Fig 8.
Snapshots of typical phases for mesogens in small molecules (up), MCLCP (middle) and SCLCP (bottom) with temperature increasing from left to right.
Fig 9.
The orientational order parameter S, the probability of the local orientation P (a, b), and the second virial coefficient A2 (c, d) as a function of temperature for mesogens in small molecular, SCLCP and MCLCP systems.
Insert in (c) illustrated the multi-domain nematic phase for SCLCP system.
Fig 10.
The radial distribution function g(r) and the orientational correlation functions g2(r) at various temperatures for small molecular, MCLCP and SCLCP systems.
The three vertical dash lines label the location of the side-by-side and cross, the 2nd nearest side-by-side and T-shape, and the end-to-end packing of mesogens from left to right.
Fig 11.
The average end-to-end distance (Rf) of backbone for MCLCP and SCLCP.