Improved Coarse-Grained Model for Nanoparticles Based on the Martini Force Field and Its Application in Molecular Dynamics Simulation on Gel Ink.

Research on the dispersion and stability of nanoparticles in liquid media is one of the key subjects for nanomaterial utilization. In consideration of the preponderance of coarse-grained (CG) molecular dynamics (MD) simulation in following and understanding the structure and dynamics on the nanoscale, an improved CG model for nanoparticles based on the Martini force field is established to facilitate the more extensive applications of this simulation method and further studies on complex nanoparticle liquid systems. Gel ink is selected as the liquid system for nanoparticles to validate the improved CG model on the one hand and introduce the CGMD simulation method into the studies of this system on the other. The calculation shows that the improved model can provide relatively precise results and has good computational stability. The effect mechanisms of the thickener and disperser on the carbon black nanoparticle are similar, namely the result of a delicate balance between the interaction of the thickener/disperser with the carbon black nanoparticle and the interaction of the thickener and disperser with each other. Furthermore, the phase assimilating effect of disperser molecules is key for separating the agglomerated carbon black nanoparticles; thereafter, the space steric hindrance effect and the electrostatic hindrance effect play main roles in maintaining the dispersion of carbon black nanoparticles.