分散器
分子动力学
纳米颗粒
炭黑
材料科学
色散(光学)
力场(虚构)
纳米技术
分散剂
化学物理
分散稳定性
位阻效应
化学工程
化学
物理
计算化学
复合材料
有机化学
工程类
天然橡胶
光学
量子力学
作者
Na Xu,Zilu Liu,Yaodong Lv,Shoujun Liu,Song Yang,Wei Zhang
出处
期刊:Langmuir
[American Chemical Society]
日期:2022-11-11
卷期号:38 (46): 14172-14184
被引量:3
标识
DOI:10.1021/acs.langmuir.2c02185
摘要
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.
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