Physical Chemistry Division, National Chemical Laboratory, Pune 411008, India.
J Phys Chem B. 2012 Mar 15;116(10):3083-91. doi: 10.1021/jp212220m. Epub 2012 Mar 6.
All-atom molecular dynamics simulations are performed on pure monomer and trimer of polycarbonate and their mixtures with different molecular weight percentages of embedded single walled carbon nanotubes at different temperatures to study the structural and dynamical properties of the composite system. The diffusion behaviors of monomer, trimer of polycarbonate and carbon nanotubes in composite matrices are investigated and compared with pure matrices in details. Both structural and dynamical properties indicate the weak interaction between the nanotubes and matrix molecules. The high tendency of nanotubes to form bundles is observed during simulation. The bundle formation free energy has been calculated from the potential of mean force calculations. The mechanism and energetics of bundle formation is explored in the atomistic scale. The formation of the carbon nanotube bundle is a favorable process in the oligomeric polycarbonate matrix.
采用全原子分子动力学模拟方法，研究了不同温度下不同分子量百分比的嵌入单壁碳纳米管的纯单体和三聚体以及它们的混合物的结构和动力学性质。详细研究了复合材料中单体、聚碳酸酯三聚体和碳纳米管的扩散行为，并与纯基质进行了比较。结构和动力学性质都表明了纳米管和基质分子之间的弱相互作用。在模拟过程中观察到纳米管具有形成束的高趋势。从平均力势能计算中计算了束形成的自由能。在原子尺度上探索了束形成的机制和能量学。在低聚物聚碳酸酯基质中，碳纳米管束的形成是一个有利的过程。
