온도 응답성 고분자 연구를 위한 메조스케일 퍼텐셜 개발

Abstract

The mesoscale potential for the Poly (N-isopropylacrylamide) (PNIPAM) was developed below and above the lower critical solution temperature (LCST) using the hybrid method that combined the martini force field and the Iterative Boltzmann Inversion method (IBI method). To reproduce the dynamics of the PNIPAM and the water molecules, the martini force field was applied on describing the interaction between the water and water, water and polymer, while the IBI method was used to develop the potential between polymer and polymer to reproduce the structural properties. The micro second simulations were conducted for atomistic scale and mesoscale for comparison below the LCST (280K) and above the LCST (320K). The local behavior from the mesoscale simulation using the developed potentials showed similar behavior with the results from the atomistic simulations. Also, the developed mesoscale potential reproduced the dynamics of the PNIPAM with different lengths. The developed mesoscale potential reproduced the thermodynamic and structural properties, simultaneously and it is expected to be widely used the research about the PNIPAM in mesoscale simulation.