분자동력학과 몬테카를로의 혼성 분자시뮬레이션에 의한 다가전해질 복잡유체의 미세구조 특성 연구

Abstract

The microstructural properties of charged polyelectrolytes described by a potential model regarding both the har-monic springs and Debye-Hckel interaction were investigated by employing a hybrid scheme of molecular dynamics(MD)and Monte Carlo(MC) simulations. Based on the previous hybrid scheme, a novel hybrid scheme has been developed in thepresent study, with which computational efforts are effectively reduced. We present the conformational poperties such as end-to-end distance, radius of gyration and structure factor. It is evident that the simulation results of the present study agree welwith the previously reported results. The elongation behavior of the polyelectrolyte chain can successfully be observed by thecalculations of the characteristic mean square ratio of end-to-end distance to radius of gyration as wel as the structure factor.As the Bjerrum length lB and the Debye length k-1 increase, the polyelectrolyte chain becomes elongated.