GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne...

Area of Science:

• Computational physics
• Materials science
• Chemistry

Background:

• The Gay-Berne (GB) potential accurately models anisotropic particles like liquid crystal (LC) mesogens.
• Its computational cost is high for large-scale simulations, limiting its application.

Purpose of the Study:

• To develop a GPU-accelerated molecular dynamics (MD) simulation using a coarse-grained GB potential.
• To investigate LC phase transitions in small molecules, main-chain, and side-chain polymers.
• To enhance simulation efficiency for complex anisotropic systems.

Main Methods:

• Implemented a GPU-accelerated coarse-grained GB potential within the GALAMOST package.
• Performed molecular dynamics simulations on mesogens in small molecules, main-chain LC polymers, and side-chain LC polymers.
• Compared simulation speed against LAMMPS (GPU and CPU versions).

Main Results:

• Small molecules formed a smectic-B phase; main-chain polymers formed a nematic phase.
• Side-chain polymers exhibited a two-step transition (nematic islands to multi-domain texture) due to hindered mesogen rotation.
• The GPU-accelerated code was significantly faster (4x faster than LAMMPS GPU, 200x faster than LAMMPS CPU).

Conclusions:

• GPU-accelerated MD simulations with GB potential efficiently handle anisotropic particles.
• Simulation accurately captures phase transition differences arising from molecular structure.
• This approach enables efficient exploration of structure-property relationships in LC materials.