摘要
在纳米尺度下,将纤维表面近似成平面与基质聚合物结合,构建了丁腈橡胶与海泡石纤维、芳纶纤维及碳纤维三种物质的界面结构。采用COMPASS力场、正则系综及周期性单元,设定时间步长为1 fs、模拟温度为320 K,对以丁腈橡胶为基质,芳纶纤维、海泡石及碳纤维分别为填料的界面结合能进行了20 ps的分子动力学模拟计算。结果发现,三种纤维与丁腈橡胶之间的结合能分别为8393.05,1055.23,994.49 kJ/mol,其中海泡石纤维界面结合能中,静电力大小是范德华力的3.2倍,但方向相反。碳纤维与橡胶分子之间的结合能完全为范德华力,这与碳纤维分子完全没有极性相符。芳纶纤维与橡胶分子之间的结合能中,静电力与范德华力同向,其中范德华力的贡献超过80%。
At the nanoscale,the interface structure of nitrile rubber(NBR)with sepiolite fiber,aramid fiber and carbon fiber was constructed by combining the fiber surface with the matrix polymer.Using COMPASS force field,canonical ensemble and periodic element,the molecular dynamics simulation calculation of 20 ps interfacial binding energy was carried out using NBR as matrix,aramid fiber,sepiolite and carbon fiber as fillers,with time step of 1 fs and simulation temperature of 320 K.The results showed that the binding energies of the three fibers and NBR were 8393.05,1055.23,994.49 kJ/mol,respectively.The electrostatic force of sepiolite fiber was 3.2 times van der Waals force,but the direction was opposite.The binding energy between carbon fiber and rubber molecule was completely van der Waals force,which was consistent with the fact that carbon fiber molecule has no polarity.In the binding energy between aramid fiber and rubber molecule,electrostatic force and van der Waals force were in the same direction,and van der Waals force contributed more than 80%.
作者
李坤
顾伯勤
王成
LI Kun;GU Bo-qin;WANG Cheng(School of Mechanical Engineering,Anhui University of Science and Technology,Huainan 232001,China;School of Mechanical and Power Engineering,Nanjing Tech University,Nanjing 211816,China)
出处
《合成橡胶工业》
CAS
北大核心
2021年第4期289-293,共5页
China Synthetic Rubber Industry
基金
安徽省高校自然科学研究重点项目(KJ 2019 A 0112,KJ 2019 A 0126)。
关键词
分子动力学
范德华力
丁腈橡胶
材料复合
COMPASS力场
界面结合能
静电力
molecular dynamics
van der Waals force
nitrile rubber
material composition
COMPASS force field
interface binding energy
electrostatic force
