A comparative study of force fields for predicting shape memory properties of liquid crystalline elastomers using molecular dynamic simulations

Abstract

Molecular dynamic (MD) simulation techniques are increasingly being adopted as efficient computational tools to design novel and exotic classes of materials for which traditional methods of synthesis and prototyping are either too costly, unsafe, and time-consuming in laboratory settings. Of such class of materials are liquid crystalline elastomers (LCEs) with favorable shape memory characteristics. These materials exhibit some distinct properties, including stimuli responsiveness to heat or UV and appropriate molecular structure for shape memory behaviors. In this work, the MD simulations were employed to compare and assess the leading force fields currently available for modeling the behav..