شماره ركورد كنفرانس :
5536
عنوان مقاله :
Effect of temperature on diffusion coefficient and nematic-isotropic phase transition in liquid crystalline elastomers using molecular dynamics simulation
پديدآورندگان :
Ahmadpour-Samani Parastoo Nano-Biopolymers Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Iran , Zahedi Payam Nano-Biopolymers Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, Iran
كليدواژه :
Phase transition , Liquid crystalline elastomers , Molecular dynamics simulation , Diffusion coefficient
عنوان كنفرانس :
پانزدهمين همايش بين المللي علوم و فناوري پليمر
چكيده فارسي :
In this work, a correlation between nematic-isotropic phase transition behavior and diffusion coefficient in acrylate-based liquid crystalline elastomers (LCEs) at different temperatures was investigated using a coarse-grained molecular dynamics simulation (MD). By considering mean-square displacement (MSD) results, the diffusion coefficients were calculated for LCEs with different functional crosslinkers. Subsequently, the nematic-isotropic phase transition temperature (TNI) was attained via the variations of diffusion coefficient against temperature. For example, the LCE samples containing 25% of the crosslinker with four thiol functional groups revealed TNI approximately 351 K obtained from MD which was close to the experimental value.
