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Liquid crystals (LCs) composed of mesogens play important roles in variousscientific and engineering problems. How a system with many mesogens can entera LC state is an interesting and important problem. Using stiff and free-jointLennard-Jones chain molecules as mesogens, we study the conditions under whichthe mesogens can enter various LC phases. The guideline is to eliminate theunwanted translational orders under a controlled fine-tuning procedure across asequence of systems. Instead of monitoring the growth of order out of thedisorder, we prepare a configuration of high orientation ordering and find outwhere it relaxes to. Such a procedure begins with a reference system,consisting of short chains of homogeneous soft spheres, in a liquid-vaporcoexistence situation, at which the thermodynamic instability triggers a fastspontaneous growing process. By applying a short pulse of auxiliary field toalign the dispersedly oriented clusters, followed by reducing the volume and,finally, changing the homogeneous molecules into heterogeneous chains, we areable to obtain a range of systems, including nematic and smectic LCs, at theirstable ordered states. The model can be extended to study the influence ofnanoparticles or external field on the LC structure.

Nematic and smectic liquid crystals modeling with stiff and free-joint Lennard-Jones chain molecules