Phase transition of LCP fluids confined in nanochannels through MD simulation

摘要

Manipulation of molecular orientation alignment in MCTLCPs (main-chain thermotropic liquid crystalline polymers) by pure shear at nano scale has been investigated for the first time using molecular dynamics (MD) simulation. Results indicate that high planar shear induces long-range uniform orientation ordering (liquid crystalline phase) of initially randomly orientated molecules of MCTLCP fluid confined in a nanochannel, which is confirmed by analyzing the orientation order parameter and the snapshots of MCTLCP liquid in a nanochannel under different shear rates. Insights into the origin of the phase transition phenomena are given at molecular level through investigating the thermodynamic density distribution of MCTLCP molecules in the nanochannel, suggesting that the energy shift due to a radical jump of system density affects both the magnitude and the orientation of the molecular ordering. Simulation results also show that there is a critical shear rate for transforming isotropic phase into liquid crystalline phase. The critical shear rate is dependent on the temperature of the MCTLCP system. Findings in this paper may present useful information for processing TLCP molecules at nano scale and the understanding of nanoflow.